Ligand profile

CHEMBL4855805

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₂₇H₃₀N₄O₄

pchembl 7.55 ~28.2 nM

Mol. weight 474.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4855805
UniProt (similar protein): P01721
pchembl: 7.550 (~28.2 nM)
Target protein: A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.56 Da

LogP (Crippen) 4.81

H-bond donors 2

H-bond acceptors 6

TPSA 100.46 Å²

Rotatable bonds 9

Aromatic rings 4 / 4

Heavy atoms 35

Fraction sp³ C 0.30

Formula C₂₇H₃₀N₄O₄

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 100.5
−1 ≤ LogP ≤ 5 4.81

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 474.6
LogP ≤ 5 4.81
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 100.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccc(-c4c[nH]cn4)c3)c(=O)oc2c1

InChI

InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)

InChIKey

WFSFODPKYFDLDK-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
Binding sites: PF07686

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL4855805 →
UniProt UniProt P01721 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4855805”) →

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 28

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)