Ligand profile

CHEMBL2151411

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt Q05655 Formula C₂₆H₂₄N₆O₂

pchembl 10.00 ~0.1 nM

Mol. weight 452.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL2151411
UniProt (similar protein): Q05655
pchembl: 10.000 (~0.1 nM)
Target protein: P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.52 Da

LogP (Crippen) 2.74

H-bond donors 2

H-bond acceptors 6

TPSA 94.22 Å²

Rotatable bonds 3

Aromatic rings 4 / 6

Heavy atoms 34

Fraction sp³ C 0.23

Formula C₂₆H₂₄N₆O₂

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 94.2
−1 ≤ LogP ≤ 5 2.74

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 452.5
LogP ≤ 5 2.74
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 94.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12

InChI

InChI=1S/C26H24N6O2/c1-15-6-5-8-16-18(14-27-22(15)16)20-21(25(34)30-24(20)33)23-17-7-3-4-9-19(17)28-26(29-23)32-12-10-31(2)11-13-32/h3-9,14,27H,10-13H2,1-2H3,(H,30,33,34)

InChIKey

FANQQVWXAKUWNI-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.

ChEMBL ChEMBL compound CHEMBL2151411 →
UniProt UniProt Q05655 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL2151411”) →

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)