Ligand profile

CHEMBL4848127

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P24666 Formula C₁₉H₁₅Cl₂N₅O
pchembl 6.97 ~107.2 nM
Mol. weight 400.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4848127
UniProt (similar protein)
P24666
pchembl
6.970 (~107.2 nM)
Target protein
KP13_03807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.27 Da
LogP (Crippen) 4.39
H-bond donors 1
H-bond acceptors 6
TPSA 78.85 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.11
Formula C₁₉H₁₅Cl₂N₅O

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 78.9
  • −1 ≤ LogP ≤ 5 4.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.3
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1
InChI 
InChI=1S/C19H15Cl2N5O/c1-27-15-8-3-2-5-11(15)18-24-16-17(22)23-10-26(19(16)25-18)9-12-13(20)6-4-7-14(12)21/h2-8,10H,9,22H2,1H3
InChIKey 
XSAAHUULPZQWOY-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)