Ligand profile

CHEMBL3770392

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₅H₄₆N₆O₄

pchembl 7.27 ~53.7 nM

Mol. weight 614.79 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770392
UniProt (similar protein): P06881
pchembl: 7.270 (~53.7 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 614.79 Da

LogP (Crippen) 4.64

H-bond donors 2

H-bond acceptors 6

TPSA 110.87 Å²

Rotatable bonds 7

Aromatic rings 3 / 6

Heavy atoms 45

Fraction sp³ C 0.54

Formula C₃₅H₄₆N₆O₄

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 110.9
−1 ≤ LogP ≤ 5 4.64

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 614.8
LogP ≤ 5 4.64
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 110.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COC(=O)c1ccccc1C1CCN(C(=O)N[C@H](Cc2cc(C)c3[nH]ncc3c2)C(=O)N2CCC(N3CCCCC3)CC2)CC1

InChI

InChI=1S/C35H46N6O4/c1-24-20-25(21-27-23-36-38-32(24)27)22-31(33(42)40-18-12-28(13-19-40)39-14-6-3-7-15-39)37-35(44)41-16-10-26(11-17-41)29-8-4-5-9-30(29)34(43)45-2/h4-5,8-9,20-21,23,26,28,31H,3,6-7,10-19,22H2,1-2H3,(H,36,38)(H,37,44)/t31-/m1/s1

InChIKey

IDBVTUJKJGQBFV-WJOKGBTCSA-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 CHEMBL3770392 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770392”) →

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)