Ligand profile

CHEMBL3912174

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₈H₂₀ClN₅O₃
pchembl 10.10 ~0.1 nM
Mol. weight 509.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3912174
UniProt (similar protein)
P35968
pchembl
10.100 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 509.95 Da
LogP (Crippen) 5.67
H-bond donors 2
H-bond acceptors 6
TPSA 109.86 Ų
Rotatable bonds 7
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.04
Formula C₂₈H₂₀ClN₅O₃

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

  • TPSA ≤ 90 Ų 109.9
  • −1 ≤ LogP ≤ 5 5.67
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 510.0
  • LogP ≤ 5 5.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 109.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)cc(Cl)n1
InChI 
InChI=1S/C28H20ClN5O3/c1-37-26-16-19(15-25(29)32-26)28(36)31-21-7-4-5-17(13-21)27(35)18-8-10-22-23(33-34-24(22)14-18)11-9-20-6-2-3-12-30-20/h2-16H,1H3,(H,31,36)(H,33,34)/b11-9+
InChIKey 
MMPJCSJYRCWDPX-PKNBQFBNSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF07714

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)