Ligand profile

CHEMBL3937928

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₅₄H₇₃Cl₄N₇O₁₂S₂
pchembl 8.53 ~3.0 nM
Mol. weight 1218.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3937928
UniProt (similar protein)
P48764
pchembl
8.530 (~3.0 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1218.16 Da
LogP (Crippen) 6.35
H-bond donors 5
H-bond acceptors 15
TPSA 238.42 Ų
Rotatable bonds 34
Aromatic rings 4 / 6
Heavy atoms 79
Fraction sp³ C 0.52
Formula C₅₄H₇₃Cl₄N₇O₁₂S₂

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 238.4
  • −1 ≤ LogP ≤ 5 6.35
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1218.2
  • LogP ≤ 5 6.35
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 34
  • TPSA ≤ 140 Ų 238.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(C)(N)CCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C54H73Cl4N7O12S2/c1-54(59,16-14-50(66)60-18-22-72-26-28-74-24-20-62-78(68,69)40-10-6-38(7-11-40)76-52-44-30-36(55)32-46(57)42(44)34-48(52)64(2)3)17-15-51(67)61-19-23-73-27-29-75-25-21-63-79(70,71)41-12-8-39(9-13-41)77-53-45-31-37(56)33-47(58)43(45)35-49(53)65(4)5/h6-13,30-33,48-49,52-53,62-63H,14-29,34-35,59H2,1-5H3,(H,60,66)(H,61,67)/t48-,49-,52-,53-/m0/s1
InChIKey 
FHTAOWANHYATBA-GOMSRAPTSA-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
Activity
763229
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)