Ligand profile

CHEMBL4870188

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P36888 Formula C₂₄H₂₅N₇O
pchembl 10.00 ~0.1 nM
Mol. weight 427.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4870188
UniProt (similar protein)
P36888
pchembl
10.000 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.51 Da
LogP (Crippen) 3.82
H-bond donors 2
H-bond acceptors 6
TPSA 90.04 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.25
Formula C₂₄H₂₅N₇O

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 90.0
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 90.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4c[nH]c5ncccc45)n3)c2)CC1
InChI 
InChI=1S/C24H25N7O/c1-17(32)30-11-4-12-31(14-13-30)19-6-2-5-18(15-19)28-24-26-10-8-22(29-24)21-16-27-23-20(21)7-3-9-25-23/h2-3,5-10,15-16H,4,11-14H2,1H3,(H,25,27)(H,26,28,29)
InChIKey 
JISLYHZGPUPOHU-UHFFFAOYSA-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)