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Compound Detail

CHEMBL320655

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

Basic Information

ChEMBL ID CHEMBL320655
Phase Preclinical
Structure Type MOL
InChI Key BYQPEGCGFSNHHU-VZVVXEKASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.9
MW (Da)
2.29
ALogP
9
HBA
2
HBD
129.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28ClNO9
MW 485.92
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 11000.0 nM 4.96 In vitro antiproliferative effect against A431 human epidermoid carcinoma cells -
Unchecked IC50 = 14000.0 nM 4.85 Compound was tested for antiproliferative effect against primary endothelial cel... -

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 Unchecked 1

Data from ChEMBL 36 via Core Engine