Ligand profile

CHEMBL3629578

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32226 — putative amino acid/polyamine transporter

Via homolog UniProt Q9UPY5 Formula C₃₂H₃₀ClF₃N₄O₅
pchembl 7.70 ~20.0 nM
Mol. weight 643.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3629578
UniProt (similar protein)
Q9UPY5
pchembl
7.700 (~20.0 nM)
Target protein
KP13_32226

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 643.06 Da
LogP (Crippen) 5.29
H-bond donors 0
H-bond acceptors 8
TPSA 93.97 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 45
Fraction sp³ C 0.31
Formula C₃₂H₃₀ClF₃N₄O₅

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 94.0
  • −1 ≤ LogP ≤ 5 5.29
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 643.1
  • LogP ≤ 5 5.29
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 94.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChI 
InChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3
InChIKey 
MENVOHZNOFFHEG-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
PF13520

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_32226.

PDB 2

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

Ligand PDB entry

ChEMBL 25

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)