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

CHEMBL100481

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
Cc1nc2c3ccccc3nc-2c(O)n1CCN1CCN(c2ccc(C(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100481
Phase Preclinical
Structure Type MOL
InChI Key SKNPJRMJANYTMK-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
4.50
ALogP
6
HBA
1
HBD
57.4
PSA (Ų)
0.51
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 C26H31N5O
MW 429.57
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

Ki 3 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.39 5.39 4073.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 4073.8 nM 5.39 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