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Compound Detail

CHEMBL317452

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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)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317452
Phase Preclinical
Structure Type MOL
InChI Key PHPXPFZQGLZASP-KLRFSYFPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

515.3
MW (Da)
1.26
ALogP
10
HBA
2
HBD
147.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28Cl2N2O10
MW 515.34
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 0.85

Activity Summary

IC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.25 5.25 5600.0 1
ADMET
CHEMBL612558
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 5600.0 nM 5.25 In vitro antiproliferative effect against A431 human epidermoid carcinoma cells -
ADMET IC50 = 23000.0 nM 4.64 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