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Compound Detail

CHEMBL102592

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

Basic Information

ChEMBL ID CHEMBL102592
Phase Preclinical
Structure Type MOL
InChI Key AHZSJVDWGGSBIB-GIYNMQSDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

619.5
MW (Da)
3.40
ALogP
10
HBA
2
HBD
147.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36Cl2N2O10
MW 619.50
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 0.72

Activity Summary

IC50 2 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.1 6.1 800.0 1
A-431
CHEMBL614069
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 800.0 nM 6.1 Antiproliferative effect against primary endothelial cells from pork aorta(ECPA) -
A-431 IC50 = 1200.0 nM 5.92 In vitro antiproliferative effect against A431 human epidermoid carcinoma cells -

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