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Compound Detail

CHEMBL4291503

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C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CCl)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291503
Phase Preclinical
Structure Type MOL
InChI Key ONMAQPPVCANFPB-URUZQALBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.8
MW (Da)
1.50
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClO6
MW 382.84
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 3.45

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1
HeLa
CHEMBL399
 IC50 5.5 5.5 3200.0 1
NIH3T3
CHEMBL614822
 IC50 4.9 4.9 12700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1600.0 nM 5.8 Antiproliferative activity against mouse tsFT210 cells 30108998
HeLa IC50 = 3200.0 nM 5.5 Antiproliferative activity against human HeLa cells 30108998
NIH3T3 IC50 = 12700.0 nM 4.9 Antiproliferative activity against mouse NIH/3T3 cells 30108998

Literature References

PubMed DOI Target Context # Activities
30108998 10.1039/C8MD00140E Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 1
30108998 10.1039/C8MD00140E NIH3T3 1
30108998 10.1039/C8MD00140E Unchecked 1
30108998 10.1039/C8MD00140E HeLa 1

Data from ChEMBL 36 via Core Engine