Ligand profile

CHEMBL5747985

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₃₈H₅₇ClN₁₀O₁₀
pchembl 8.20 ~6.3 nM
Mol. weight 849.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5747985
UniProt (similar protein)
P48764
pchembl
8.200 (~6.3 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 849.39 Da
LogP (Crippen) 0.83
H-bond donors 7
H-bond acceptors 14
TPSA 254.86 Ų
Rotatable bonds 31
Aromatic rings 3 / 3
Heavy atoms 59
Fraction sp³ C 0.53
Formula C₃₈H₅₇ClN₁₀O₁₀

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 254.9
  • −1 ≤ LogP ≤ 5 0.83
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 849.4
  • LogP ≤ 5 0.83
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 254.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1
InChI 
InChI=1S/C38H57ClN10O10/c1-49(26-33(50)42-9-13-53-2)27-34(51)43-10-14-54-17-18-55-15-11-44-38(52)45-12-16-56-19-20-57-21-22-58-23-24-59-30-6-3-28(4-7-30)35-31-25-29(39)5-8-32(31)46-37(47-35)48-36(40)41/h3-8,25H,9-24,26-27H2,1-2H3,(H,42,50)(H,43,51)(H2,44,45,52)(H4,40,41,46,47,48)
InChIKey 
MBJOCZWDBHRKIJ-UHFFFAOYSA-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
762965
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)