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Compound Detail

CHEMBL321348

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CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CO[C@]2(COC(C)(C)O2)[C@@]1(O)C1(C)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321348
Phase Preclinical
Structure Type MOL
InChI Key ZNRASZDIBTZDBY-SMFYVLRISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.8
MW (Da)
-0.11
ALogP
9
HBA
2
HBD
125.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClNO9
MW 409.82
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 1.26

Activity Summary

IC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.24 4.24 57000.0 1
A-431
CHEMBL614069
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 57000.0 nM 4.24 Antiproliferative effect against primary endothelial cells from pork aorta(ECPA) -
A-431 IC50 = 84000.0 nM 4.08 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