Ligand profile

CHEMBL3961999

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P04049 Formula C₂₅H₂₆F₃N₄O₇P
pchembl 10.52 ~0.0 nM
Mol. weight 582.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3961999
UniProt (similar protein)
P04049
pchembl
10.520 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 582.47 Da
LogP (Crippen) 4.05
H-bond donors 3
H-bond acceptors 8
TPSA 143.34 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 40
Fraction sp³ C 0.32
Formula C₂₅H₂₆F₃N₄O₇P

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 143.3
  • −1 ≤ LogP ≤ 5 4.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 582.5
  • LogP ≤ 5 4.05
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 143.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(OCCOP(=O)(O)O)c(N2CCOCC2)c1
InChI 
InChI=1S/C25H26F3N4O7P/c1-16-2-3-19(31-23(33)17-4-5-29-22(13-17)25(26,27)28)14-20(16)18-12-21(32-6-8-37-9-7-32)24(30-15-18)38-10-11-39-40(34,35)36/h2-5,12-15H,6-11H2,1H3,(H,31,33)(H2,34,35,36)
InChIKey 
BARWETMQQZFNHF-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
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)