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

CHEMBL104243

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(C)(C)O2)[C@@]1(OC(=O)NC(=O)CCl)C1OC1CCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104243
Phase Preclinical
Structure Type MOL
InChI Key GFZUODGANJMKAL-UAXQCQCLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

633.5
MW (Da)
2.39
ALogP
11
HBA
2
HBD
160.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34Cl2N2O11
MW 633.48
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.98

Activity Summary

IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.43 5.43 3700.0 1
ADMET
CHEMBL612558
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 3700.0 nM 5.43 In vitro antiproliferative effect against A431 human epidermoid carcinoma cells -
ADMET IC50 = 16000.0 nM 4.8 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