Ligand profile

CHEMBL3769749

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₂H₄₁Cl₂N₇O₂

pchembl 7.92 ~12.0 nM

Mol. weight 626.63 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3769749
UniProt (similar protein): P06881
pchembl: 7.920 (~12.0 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 626.63 Da

LogP (Crippen) 5.10

H-bond donors 2

H-bond acceptors 5

TPSA 87.81 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 43

Fraction sp³ C 0.53

Formula C₃₂H₄₁Cl₂N₇O₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 87.8
−1 ≤ LogP ≤ 5 5.10

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 626.6
LogP ≤ 5 5.10
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 87.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C[C@@H](NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C32H41Cl2N7O2/c1-22-17-23(18-24-21-35-37-30(22)24)19-29(31(42)40-11-7-25(8-12-40)38-9-3-2-4-10-38)36-32(43)41-15-13-39(14-16-41)26-5-6-27(33)28(34)20-26/h5-6,17-18,20-21,25,29H,2-4,7-16,19H2,1H3,(H,35,37)(H,36,43)/t29-/m1/s1

InChIKey

AIPWFTRUBOCVJQ-GDLZYMKVSA-N

Provenance

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

Method: LigQ domain
Source: ChEMBL
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL3769749 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3769749”) →

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)