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

CHEMBL561016

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)(C)OC(=O)Nc1ccc2cc3ccc(NC(=O)OC(C)(C)C)cc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561016
Phase Preclinical
Structure Type MOL
InChI Key WEKPBLOGZRDGOZ-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
6.08
ALogP
5
HBA
2
HBD
89.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O4
MW 409.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 6.92 6.065 120.0 2
ADMET
CHEMBL612558
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 120.0 nM 6.92 Phototoxicity in transformed CHO cells after 24 hrs of UV irradiation by WST1 as... 19217190
ADMET IC50 = 140.0 nM 6.85 Phototoxicity in normal human keratinocytes after 24 hrs of UV irradiation by WS... 19217190
CHO IC50 = 6100.0 nM 5.21 Phototoxicity in transformed CHO cells after 24 hrs incubation in dark by WST1 a... 19217190

Literature References

PubMed DOI Target Context # Activities
19217190 10.1016/j.ejmech.2009.01.010 ADMET 3
19217190 10.1016/j.ejmech.2009.01.010 CHO 2
19217190 10.1016/j.ejmech.2009.01.010 CHO-K1 2

Data from ChEMBL 36 via Core Engine