Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1744274

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1cc(Cc2c[nH]cn2)c(C(C)C)s1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1744274
Phase Preclinical
Structure Type MOL
InChI Key MEPOILNVLHUEMM-WLHGVMLRSA-N
Parent Compound CHEMBL171323
Active Moiety CHEMBL171323
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
4.31
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O4S
MW 364.47
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 12.0 nM 7.92 In vitro binding affinity against alpha-2D adrenergic receptor of male Wistar ra... 11300868

Literature References

PubMed DOI Target Context # Activities
11300868 10.1021/jm0003891 Alpha-1D adrenergic receptor 1
11300868 10.1021/jm0003891 Mus musculus 1

Data from ChEMBL 36 via Core Engine