Ligand profile

CHEMBL5912922

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P04049 Formula C₂₈H₃₁N₇O₃
pchembl 10.10 ~0.1 nM
Mol. weight 513.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5912922
UniProt (similar protein)
P04049
pchembl
10.100 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 513.60 Da
LogP (Crippen) 3.09
H-bond donors 2
H-bond acceptors 9
TPSA 125.29 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 38
Fraction sp³ C 0.39
Formula C₂₈H₃₁N₇O₃

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 125.3
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 513.6
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 125.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)nc(OC2CNC2)n1
InChI 
InChI=1S/C28H31N7O3/c1-18-4-5-20(32-26(36)19-6-7-31-24(12-19)28(2,3)17-29)13-22(18)23-14-25(35-8-10-37-11-9-35)34-27(33-23)38-21-15-30-16-21/h4-7,12-14,21,30H,8-11,15-16H2,1-3H3,(H,32,36)
InChIKey 
ARBMICZOSUERLW-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
738079
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)