Ligand profile

CHEMBL3964147

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₁₁₀H₁₄₈Cl₈N₁₄O₂₆S₄
pchembl 8.00 ~10.0 nM
Mol. weight 2494.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3964147
UniProt (similar protein)
P48764
pchembl
8.000 (~10.0 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 2494.36 Da
LogP (Crippen) 9.74
H-bond donors 8
H-bond acceptors 32
TPSA 449.74 Ų
Rotatable bonds 77
Aromatic rings 8 / 12
Heavy atoms 162
Fraction sp³ C 0.53
Formula C₁₁₀H₁₄₈Cl₈N₁₄O₂₆S₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 449.7
  • −1 ≤ LogP ≤ 5 9.74
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 2494.4
  • LogP ≤ 5 9.74
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 32
Veber's rules Fail
  • Rotatable bonds ≤ 10 77
  • TPSA ≤ 140 Ų 449.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCOCCOCCN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C110H148Cl8N14O26S4/c1-127-67-95(91-59-83(111)63-103(115)99(91)71-127)79-9-5-13-87(55-79)159(137,138)123-21-31-149-41-51-155-47-37-145-27-17-119-107(133)75-131(76-108(134)120-18-28-146-38-48-156-52-42-150-32-22-124-160(139,140)88-14-6-10-80(56-88)96-68-128(2)72-100-92(96)60-84(112)64-104(100)116)25-35-153-45-46-154-36-26-132(77-109(135)121-19-29-147-39-49-157-53-43-151-33-23-125-161(141,142)89-15-7-11-81(57-89)97-69-129(3)73-101-93(97)61-85(113)65-105(101)117)78-110(136)122-20-30-148-40-50-158-54-44-152-34-24-126-162(143,144)90-16-8-12-82(58-90)98-70-130(4)74-102-94(98)62-86(114)66-106(102)118/h5-16,55-66,95-98,123-126H,17-54,67-78H2,1-4H3,(H,119,133)(H,120,134)(H,121,135)(H,122,136)/t95-,96-,97-,98-/m0/s1
InChIKey 
CHSODALJUANGIF-QZESFGMVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00999

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04775.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)