Ligand profile

CHEMBL3770364

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₇H₄₆N₆O₂

pchembl 7.85 ~14.1 nM

Mol. weight 606.82 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770364
UniProt (similar protein): P06881
pchembl: 7.850 (~14.1 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 606.82 Da

LogP (Crippen) 6.00

H-bond donors 2

H-bond acceptors 4

TPSA 84.57 Å²

Rotatable bonds 6

Aromatic rings 4 / 7

Heavy atoms 45

Fraction sp³ C 0.49

Formula C₃₇H₄₆N₆O₂

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 84.6
−1 ≤ LogP ≤ 5 6.00

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 606.8
LogP ≤ 5 6.00
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 84.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C[C@@H](NC(=O)N2CCC(c3ccc4ccccc4c3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12

InChI

InChI=1S/C37H46N6O2/c1-26-21-27(22-32-25-38-40-35(26)32)23-34(36(44)42-19-13-33(14-20-42)41-15-5-2-6-16-41)39-37(45)43-17-11-29(12-18-43)31-10-9-28-7-3-4-8-30(28)24-31/h3-4,7-10,21-22,24-25,29,33-34H,2,5-6,11-20,23H2,1H3,(H,38,40)(H,39,45)/t34-/m1/s1

InChIKey

PGUPJMQJNPDQPV-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.

ChEMBL ChEMBL compound CHEMBL3770364 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770364”) →

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)