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

CHEMBL95986

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)c1ccc(N2CCN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95986
Phase Preclinical
Structure Type MOL
InChI Key PDCJPFURXZYCSG-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
3.85
ALogP
6
HBA
1
HBD
61.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O2S
MW 448.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

Ki 3 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 100000.0 nM 4.0 In vitro binding affinity at human Alpha-1B adrenergic receptor. 12825930

Literature References

PubMed DOI Target Context # Activities
12825930 10.1021/jm0307741 Alpha-1A adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1B adrenergic receptor 1
12825930 10.1021/jm0307741 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine