Ligand profile

42Q

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35968 Formula C₂₁H₁₅F₄N₅O₂
pchembl 10.62 ~0.0 nM
Mol. weight 445.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
42Q
UniProt (similar protein)
P35968
pchembl
10.620 (~0.0 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.38 Da
LogP (Crippen) 5.56
H-bond donors 2
H-bond acceptors 5
TPSA 81.07 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.10
Formula C₂₁H₁₅F₄N₅O₂

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 81.1
  • −1 ≤ LogP ≤ 5 5.56
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 445.4
  • LogP ≤ 5 5.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 81.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1ccc2c1c(ncn2)Oc3ccc(c(c3)F)NC(=O)Nc4cccc(c4)C(F)(F)F
InChI 
InChI=1S/C21H15F4N5O2/c1-30-8-7-17-18(30)19(27-11-26-17)32-14-5-6-16(15(22)10-14)29-20(31)28-13-4-2-3-12(9-13)21(23,24)25/h2-11H,1H3,(H2,28,29,31)
InChIKey 
TWOLOZGQZKJZKJ-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)