Ligand profile

CHEMBL4445613

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt P0AES4 Formula C₂₅H₂₅FN₄O₂
pchembl 6.10 ~794.3 nM
Mol. weight 432.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4445613
UniProt (similar protein)
P0AES4
pchembl
6.100 (~794.3 nM)
Target protein
KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.50 Da
LogP (Crippen) 4.10
H-bond donors 1
H-bond acceptors 6
TPSA 61.61 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 32
Fraction sp³ C 0.28
Formula C₂₅H₂₅FN₄O₂

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 61.6
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.5
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 61.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChI 
InChI=1S/C25H25FN4O2/c26-19-7-6-18-8-10-28-25(21(18)16-19)30-14-12-29(13-15-30)11-3-9-27-22-17-24(31)32-23-5-2-1-4-20(22)23/h1-2,4-8,10,16-17,27H,3,9,11-15H2
InChIKey 
CTYPCOQUEPPWHH-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00521

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_02784.

PDB 23

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

Ligand PDB entry

ChEMBL 14

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)