Ligand profile

CHEMBL256961

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P36888 Formula C₁₇H₁₈ClN₅
pchembl 10.03 ~0.1 nM
Mol. weight 327.82 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL256961
UniProt (similar protein)
P36888
pchembl
10.030 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.82 Da
LogP (Crippen) 3.21
H-bond donors 2
H-bond acceptors 5
TPSA 54.25 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₇H₁₈ClN₅

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 54.2
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.8
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 54.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
InChI 
InChI=1S/C17H18ClN5/c18-12-6-7-17-20-10-15(23(17)11-12)14-4-1-5-16(22-14)21-13-3-2-8-19-9-13/h1,4-7,10-11,13,19H,2-3,8-9H2,(H,21,22)
InChIKey 
SZFYZDIPRMLBDC-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
Activity
1141797
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)