Ligand profile

CHEMBL3656891

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₅H₃₅N₅O₂
pchembl 7.77 ~17.0 nM
Mol. weight 557.70 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3656891
UniProt (similar protein)
P06881
pchembl
7.770 (~17.0 nM)
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 557.70 Da
LogP (Crippen) 4.86
H-bond donors 2
H-bond acceptors 5
TPSA 87.22 Ų
Rotatable bonds 4
Aromatic rings 4 / 8
Heavy atoms 42
Fraction sp³ C 0.37
Formula C₃₅H₃₅N₅O₂

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 87.2
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 557.7
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(Cc2ccccc2)C(=O)NC2(CCCC2)CN1Cc1ccc2cc3c(cc2n1)C[C@]1(C3)C(=O)Nc2ncccc21
InChI 
InChI=1S/C35H35N5O2/c1-33(18-23-8-3-2-4-9-23)31(41)39-34(13-5-6-14-34)22-40(33)21-27-12-11-24-16-25-19-35(20-26(25)17-29(24)37-27)28-10-7-15-36-30(28)38-32(35)42/h2-4,7-12,15-17H,5-6,13-14,18-22H2,1H3,(H,39,41)(H,36,38,42)/t33?,35-/m0/s1
InChIKey 
UACVZJDYLGCPBW-XZEQTHJSSA-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
256092
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)