Ligand profile

CHEMBL4852414

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03807 — Protein-tyrosine-phosphatase in cps region

Via homolog UniProt P24666 Formula C₁₃H₁₁Cl₂N₅
pchembl 6.51 ~309.0 nM
Mol. weight 308.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4852414
UniProt (similar protein)
P24666
pchembl
6.510 (~309.0 nM)
Target protein
KP13_03807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.17 Da
LogP (Crippen) 3.02
H-bond donors 1
H-bond acceptors 5
TPSA 69.62 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.15
Formula C₁₃H₁₁Cl₂N₅

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 69.6
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 308.2
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChI 
InChI=1S/C13H11Cl2N5/c1-7-18-11-12(16)17-6-20(13(11)19-7)5-8-9(14)3-2-4-10(8)15/h2-4,6H,5,16H2,1H3
InChIKey 
VJRDHLZWZNIPMP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF01451

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03807.

PDB 11

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)