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

CHEMBL184100

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
CCCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184100
Phase Preclinical
Structure Type MOL
InChI Key NSKSLLQSLJOILK-DEOSSOPVSA-N
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.42
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.53
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 C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.93

Activity Summary

IC50 2 meas. best 7.43
EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.43 7.43 37.3 1
PC-3
CHEMBL390
 IC50 7.31 7.31 48.7 1
DNA topoisomerase 1
CHEMBL1781
 EC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2267 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 37.3 nM 7.43 Concentration required to inhibit growth of human cervical HeLa carcinoma cell l... 15454230
PC-3 IC50 = 48.7 nM 7.31 Concentration required to inhibit growth of human prostate PC-3 carcinoma cell l... 15454230
DNA topoisomerase 1 EC50 = 200.0 nM 6.7 Effective concentration against DNA topoisomerase I 15454230

Literature References

PubMed DOI Target Context # Activities
15454230 10.1016/j.bmcl.2004.08.010 DNA topoisomerase 1 2
15454230 10.1016/j.bmcl.2004.08.010 ADMET 1
15454230 10.1016/j.bmcl.2004.08.010 HeLa 1
15454230 10.1016/j.bmcl.2004.08.010 PC-3 1

Data from ChEMBL 36 via Core Engine