Ligand profile

CHEMBL374044

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P17948 Formula C₂₁H₁₈FN₅O
pchembl 10.10 ~0.1 nM
Mol. weight 375.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL374044
UniProt (similar protein)
P17948
pchembl
10.100 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 375.41 Da
LogP (Crippen) 4.90
H-bond donors 4
H-bond acceptors 3
TPSA 95.83 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.05
Formula C₂₁H₁₈FN₅O

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 95.8
  • −1 ≤ LogP ≤ 5 4.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.4
  • LogP ≤ 5 4.90
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 95.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChI 
InChI=1S/C21H18FN5O/c1-12-11-15(9-10-17(12)22)25-21(28)24-14-7-5-13(6-8-14)16-3-2-4-18-19(16)20(23)27-26-18/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
InChIKey 
HQPNLIKXAPLWBQ-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
active
Curation
pdb_similarity_tanimoto
Binding sites
PF07714

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)