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Compound Detail

CHEMBL24031

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CN(C)CC[C@@H]1CN(C)C(=S)c2cccnc2O1

Basic Information

ChEMBL ID CHEMBL24031
Phase Preclinical
Structure Type MOL
InChI Key DPPDPATYPQFYDL-SNVBAGLBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
1.40
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19N3OS
MW 265.38
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor IC50 = 30.0 nM 7.52 Inhibition of [3H]mepyramine binding to the histamine receptor in guinea pig cor... 1673158

Literature References

PubMed DOI Target Context # Activities
1673158 10.1021/jm00108a012 Cavia porcellus 3
1673158 10.1021/jm00108a012 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine