Ligand profile

CHEMBL5661901

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11166 Formula C₂₄H₁₇F₃N₆O₂
pchembl 8.22 ~6.0 nM
Mol. weight 478.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5661901
UniProt (similar protein)
P11166
pchembl
8.220 (~6.0 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 478.43 Da
LogP (Crippen) 4.03
H-bond donors 2
H-bond acceptors 6
TPSA 126.69 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.12
Formula C₂₄H₁₇F₃N₆O₂

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 126.7
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 478.4
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChI 
InChI=1S/C24H17F3N6O2/c1-13-20(21(24(25,26)27)32-33(13)12-15-8-6-14(11-28)7-9-15)31-23(35)17-10-19(22(29)34)30-18-5-3-2-4-16(17)18/h2-10H,12H2,1H3,(H2,29,34)(H,31,35)
InChIKey 
OHKDHHSQSZVIMW-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
PF00083

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_05210.

PDB 4

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)