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

CHEMBL105241

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
CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(=O)O2)[C@]1(CCCCCc1ccccc1)OC(=O)NC(=O)CCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105241
Phase Preclinical
Structure Type MOL
InChI Key MZEZGLPNVBVSTA-DWEPYNOVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

605.4
MW (Da)
2.79
ALogP
11
HBA
2
HBD
164.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30Cl2N2O11
MW 605.42
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 0.64

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.7 5.7 2000.0 1
ADMET
CHEMBL612558
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 2000.0 nM 5.7 In vitro antiproliferative effect against A431 human epidermoid carcinoma cells -
ADMET IC50 = 2400.0 nM 5.62 Antiproliferative effect against primary endothelial cells from pork aorta(ECPA) -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(96)00564-1 Gallus gallus 1
- 10.1016/S0960-894X(96)00564-1 A-431 1
- 10.1016/S0960-894X(96)00564-1 ADMET 1

Data from ChEMBL 36 via Core Engine