Ligand profile

CHEMBL3771314

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₇H₄₅ClN₆O₂
pchembl 9.64 ~0.2 nM
Mol. weight 641.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3771314
UniProt (similar protein)
P06881
pchembl
9.640 (~0.2 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 641.26 Da
LogP (Crippen) 6.66
H-bond donors 2
H-bond acceptors 4
TPSA 84.57 Ų
Rotatable bonds 6
Aromatic rings 4 / 7
Heavy atoms 46
Fraction sp³ C 0.49
Formula C₃₇H₄₅ClN₆O₂

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 84.6
  • −1 ≤ LogP ≤ 5 6.66
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 641.3
  • LogP ≤ 5 6.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4ccccc4cc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C37H45ClN6O2/c1-25-19-26(20-30-24-39-41-35(25)30)21-34(36(45)43-17-11-31(12-18-43)42-13-5-2-6-14-42)40-37(46)44-15-9-27(10-16-44)32-22-28-7-3-4-8-29(28)23-33(32)38/h3-4,7-8,19-20,22-24,27,31,34H,2,5-6,9-18,21H2,1H3,(H,39,41)(H,40,46)/t34-/m1/s1
InChIKey 
XIIDPSKSRFKLGE-UUWRZZSWSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Activity
Active
Binding sites
PF00214

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

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)