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Compound Detail

CHEMBL2429902

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CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2)=C(O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2429902
Phase Preclinical
Structure Type MOL
InChI Key COBPEFBBTXOMCZ-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
5.17
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.77
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O4
MW 368.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.10

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 8.0 8.0 10.0 1
MCF7
CHEMBL387
 IC50 7.7 7.7 20.0 1
SF-268
CHEMBL613977
 IC50 7.7 7.7 20.0 1
PrEC
CHEMBL614239
 IC50 5.89 5.89 1290.0 1
WI-38
CHEMBL614391
 IC50 5.66 5.66 2180.0 1
ADMET
CHEMBL612558
 IC50 5.61 5.61 2430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 10.0 nM 8.0 Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 48... -
SF-268 IC50 = 20.0 nM 7.7 Cytotoxicity against human SF268 cells assessed as growth inhibition after 48 hr... -
MCF7 IC50 = 20.0 nM 7.7 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
PrEC IC50 = 1290.0 nM 5.89 Cytotoxicity against human PrEC assessed as growth inhibition after 48 hrs by tr... -
WI-38 IC50 = 2180.0 nM 5.66 Cytotoxicity against human WI38 cells assessed as growth inhibition after 48 hrs... -
ADMET IC50 = 2430.0 nM 5.61 Cytotoxicity against human NCM460 cells assessed as growth inhibition after 48 h... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0712-3 ADMET 3
- 10.1007/s00044-013-0712-3 PrEC 3
- 10.1007/s00044-013-0712-3 WI-38 3
- 10.1007/s00044-013-0712-3 SF-268 2
- 10.1007/s00044-013-0712-3 NCI-H460 2
- 10.1007/s00044-013-0712-3 MCF7 2
30177493 10.1016/j.bmc.2018.08.033 Klebsiella pneumoniae 1
30177493 10.1016/j.bmc.2018.08.033 Bacillus cereus 1
30177493 10.1016/j.bmc.2018.08.033 Escherichia coli 1
30177493 10.1016/j.bmc.2018.08.033 Salmonella enterica 1
30177493 10.1016/j.bmc.2018.08.033 Streptococcus pyogenes 1

Data from ChEMBL 36 via Core Engine