Ligand profile

CHEMBL5661862

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11166 Formula C₂₈H₁₉F₃N₆O
pchembl 7.13 ~74.1 nM
Mol. weight 512.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5661862
UniProt (similar protein)
P11166
pchembl
7.130 (~74.1 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.50 Da
LogP (Crippen) 5.99
H-bond donors 1
H-bond acceptors 6
TPSA 96.49 Ų
Rotatable bonds 5
Aromatic rings 5 / 5
Heavy atoms 38
Fraction sp³ C 0.11
Formula C₂₈H₁₉F₃N₆O

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 96.5
  • −1 ≤ LogP ≤ 5 5.99
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 512.5
  • LogP ≤ 5 5.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChI 
InChI=1S/C28H19F3N6O/c1-17-25(26(28(29,30)31)36-37(17)16-19-10-8-18(14-32)9-11-19)35-27(38)22-13-24(20-5-4-12-33-15-20)34-23-7-3-2-6-21(22)23/h2-13,15H,16H2,1H3,(H,35,38)
InChIKey 
CZIMJLHSVJHMEC-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)