Ligand profile

CHEMBL3972141

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P04049 Formula C₂₄H₂₃F₃N₄O₄S
pchembl 10.00 ~0.1 nM
Mol. weight 520.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3972141
UniProt (similar protein)
P04049
pchembl
10.000 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.53 Da
LogP (Crippen) 3.96
H-bond donors 1
H-bond acceptors 7
TPSA 101.49 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.29
Formula C₂₄H₂₃F₃N₄O₄S

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 101.5
  • −1 ≤ LogP ≤ 5 3.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 520.5
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 101.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(S(C)(=O)=O)n1
InChI 
InChI=1S/C24H23F3N4O4S/c1-15-6-7-18(28-22(32)16-4-3-5-17(12-16)24(25,26)27)13-19(15)20-14-21(31-8-10-35-11-9-31)30-23(29-20)36(2,33)34/h3-7,12-14H,8-11H2,1-2H3,(H,28,32)
InChIKey 
BDMRXFODCGLAFM-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Activity
359719
Curation
pdb_similarity_tanimoto
Binding sites
PF00069

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

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)