Ligand profile

CHEMBL3769654

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₂H₄₂BrN₇O₂
pchembl 7.48 ~33.1 nM
Mol. weight 636.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3769654
UniProt (similar protein)
P06881
pchembl
7.480 (~33.1 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 636.64 Da
LogP (Crippen) 4.55
H-bond donors 2
H-bond acceptors 5
TPSA 87.81 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 42
Fraction sp³ C 0.53
Formula C₃₂H₄₂BrN₇O₂

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

  • TPSA ≤ 90 Ų 87.8
  • −1 ≤ LogP ≤ 5 4.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 636.6
  • LogP ≤ 5 4.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 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(Br)cc3)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChI 
InChI=1S/C32H42BrN7O2/c1-23-19-24(20-25-22-34-36-30(23)25)21-29(31(41)39-13-9-28(10-14-39)37-11-3-2-4-12-37)35-32(42)40-17-15-38(16-18-40)27-7-5-26(33)6-8-27/h5-8,19-20,22,28-29H,2-4,9-18,21H2,1H3,(H,34,36)(H,35,42)/t29-/m1/s1
InChIKey 
ZTULCETYIBZDAH-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
Activity
Active
Binding sites
PF00214

External resources

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

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)