Ligand profile

CHEMBL5962805

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₁H₂₁ClF₂N₄O₂
pchembl 7.17 ~67.6 nM
Mol. weight 434.87 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5962805
UniProt (similar protein)
P16232
pchembl
7.170 (~67.6 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.87 Da
LogP (Crippen) 4.87
H-bond donors 1
H-bond acceptors 5
TPSA 83.03 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.29
Formula C₂₁H₂₁ClF₂N₄O₂

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 83.0
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.9
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChI 
InChI=1S/C21H21ClF2N4O2/c1-11(2)28-19(13-7-5-12(6-8-13)18(25)29)26-27-20(28)21(3,4)30-17-15(23)9-14(22)10-16(17)24/h5-11H,1-4H3,(H2,25,29)
InChIKey 
DPKIGCZKRGLTDA-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
Activity
673460
Binding sites
PF00106

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_04562.

PDB 2

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)