Ligand profile

CHEMBL3145278

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₇H₁₅FN₄O₃
pchembl 6.58 ~263.0 nM
Mol. weight 342.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3145278
UniProt (similar protein)
P49281
pchembl
6.580 (~263.0 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.33 Da
LogP (Crippen) 2.27
H-bond donors 2
H-bond acceptors 5
TPSA 89.01 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₇H₁₅FN₄O₃

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 89.0
  • −1 ≤ LogP ≤ 5 2.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.3
  • LogP ≤ 5 2.27
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)cc1F
InChI 
InChI=1S/C17H15FN4O3/c1-10-15(17(24)22(21-10)14-5-3-4-8-19-14)16(23)20-11-6-7-13(25-2)12(18)9-11/h3-9,21H,1-2H3,(H,20,23)
InChIKey 
WWMKPXMZXYVXRM-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
PF01566

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_03754.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 31

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)