Ligand profile

CHEMBL4871242

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03893 — Succinate-semialdehyde dehydrogenase [NADP+]

Via homolog UniProt P05091 Formula C₂₄H₂₈N₄O

pchembl 6.10 ~794.3 nM

Mol. weight 388.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4871242
UniProt (similar protein): P05091
pchembl: 6.100 (~794.3 nM)
Target protein: KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.52 Da

LogP (Crippen) 3.45

H-bond donors 0

H-bond acceptors 4

TPSA 41.37 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 29

Fraction sp³ C 0.42

Formula C₂₄H₂₈N₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 41.4
−1 ≤ LogP ≤ 5 3.45

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 388.5
LogP ≤ 5 3.45
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 41.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1

InChI

InChI=1S/C24H28N4O/c1-18-5-4-6-19(15-18)16-28-22-8-3-2-7-21(22)25-23(28)17-26-11-13-27(14-12-26)24(29)20-9-10-20/h2-8,15,20H,9-14,16-17H2,1H3

InChIKey

UUGHMMOWDDXPKH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00171

External resources

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

ChEMBL ChEMBL compound CHEMBL4871242 →
UniProt UniProt P05091 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4871242”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03893.

PDB 15

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)