Ligand profile

CHEMBL1206

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04575 — Putative metabolite transport protein

Via homolog UniProt O15245 Formula C₁₉H₂₄N₂S
Mol. weight 312.48 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1206
UniProt (similar protein)
O15245
Target protein
KP13_04575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.48 Da
LogP (Crippen) 5.02
H-bond donors 0
H-bond acceptors 3
TPSA 6.48 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.37
Formula C₁₉H₂₄N₂S

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 6.5
  • −1 ≤ LogP ≤ 5 5.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 312.5
  • LogP ≤ 5 5.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 6.5
PAINS Alert

Matches PAINS filter: het_thio_666_A(13). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChI 
InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
InChIKey 
CDOZDBSBBXSXLB-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
Activity
Active
Binding sites
PF00083

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04575.

ChEMBL 22

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)