Ligand profile

CHEMBL3770407

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₄H₄₅ClN₆O₂

pchembl 7.80 ~15.8 nM

Mol. weight 605.23 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3770407
UniProt (similar protein): P06881
pchembl: 7.800 (~15.8 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 605.23 Da

LogP (Crippen) 5.81

H-bond donors 2

H-bond acceptors 4

TPSA 84.57 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 43

Fraction sp³ C 0.56

Formula C₃₄H₄₅ClN₆O₂

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 5.81

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 605.2
LogP ≤ 5 5.81
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

Cc1ccc(C2CCN(C(=O)N[C@H](Cc3cc(C)c4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)c(Cl)c1

InChI

InChI=1S/C34H45ClN6O2/c1-23-6-7-29(30(35)18-23)26-8-14-41(15-9-26)34(43)37-31(21-25-19-24(2)32-27(20-25)22-36-38-32)33(42)40-16-10-28(11-17-40)39-12-4-3-5-13-39/h6-7,18-20,22,26,28,31H,3-5,8-17,21H2,1-2H3,(H,36,38)(H,37,43)/t31-/m1/s1

InChIKey

UQLOLQPXCFNBCX-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
Activity: Active
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL3770407 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3770407”) →

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)