Ligand profile

CHEMBL1526262

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₆H₁₅F₃N₂O₃
pchembl 7.80 ~15.8 nM
Mol. weight 340.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1526262
UniProt (similar protein)
P00352
pchembl
7.800 (~15.8 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.30 Da
LogP (Crippen) 4.41
H-bond donors 1
H-bond acceptors 4
TPSA 64.40 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.25
Formula C₁₆H₁₅F₃N₂O₃

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 64.4
  • −1 ≤ LogP ≤ 5 4.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.3
  • LogP ≤ 5 4.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 64.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI 
InChI=1S/C16H15F3N2O3/c1-11-4-2-3-5-15(11)24-9-8-20-13-7-6-12(16(17,18)19)10-14(13)21(22)23/h2-7,10,20H,8-9H2,1H3
InChIKey 
JHBPOHXMGXGVKC-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
Inconclusive
Binding sites
PF00171

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_01311.

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)