Ligand profile

CHEMBL3771103

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₂H₄₂ClN₇O₂

pchembl 7.82 ~15.1 nM

Mol. weight 592.19 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3771103
UniProt (similar protein): P06881
pchembl: 7.820 (~15.1 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 592.19 Da

LogP (Crippen) 4.44

H-bond donors 2

H-bond acceptors 5

TPSA 87.81 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 42

Fraction sp³ C 0.53

Formula C₃₂H₄₂ClN₇O₂

Drug-likeness

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

Permeability proxy High

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 4.44

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 592.2
LogP ≤ 5 4.44
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(c3ccccc3Cl)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C32H42ClN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-28(31(41)39-13-9-26(10-14-39)37-11-5-2-6-12-37)35-32(42)40-17-15-38(16-18-40)29-8-4-3-7-27(29)33/h3-4,7-8,19-20,22,26,28H,2,5-6,9-18,21H2,1H3,(H,34,36)(H,35,42)/t28-/m1/s1

InChIKey

JBENZIKWVVPXTL-MUUNZHRXSA-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 CHEMBL3771103 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3771103”) →

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)