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Compound Detail

CHEMBL3114422

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CC1(C)CC(Sc2ccccc2)C2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3114422
Phase Preclinical
Structure Type MOL
InChI Key VTBOXOMZJLVZRL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.68
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O3S
MW 350.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.52

Activity Summary

IC50 4 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.54 5.54 2910.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.34 5.34 4610.0 1
MX1
CHEMBL613704
 IC50 4.93 4.93 11780.0 1
MCF7
CHEMBL387
 IC50 4.88 4.88 13290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2910.0 nM 5.54 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 24530030
NON-PROTEIN TARGET IC50 = 4610.0 nM 5.34 Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ... 24530030
MX1 IC50 = 11780.0 nM 4.93 Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ... 24530030
MCF7 IC50 = 13290.0 nM 4.88 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 24530030

Literature References

PubMed DOI Target Context # Activities
24530030 10.1016/j.bmc.2014.01.033 NON-PROTEIN TARGET 2
24530030 10.1016/j.bmc.2014.01.033 V79 1
24530030 10.1016/j.bmc.2014.01.033 L929 1
24530030 10.1016/j.bmc.2014.01.033 PBMC 1
24530030 10.1016/j.bmc.2014.01.033 MX1 1
24530030 10.1016/j.bmc.2014.01.033 MCF7 1
24530030 10.1016/j.bmc.2014.01.033 DU-145 1
24530030 10.1016/j.bmc.2014.01.033 PC-3 1
24530030 10.1016/j.bmc.2014.01.033 HCT-116 1
24530030 10.1016/j.bmc.2014.01.033 SF-295 1
24530030 10.1016/j.bmc.2014.01.033 MDA-MB-435 1
24530030 10.1016/j.bmc.2014.01.033 OVCAR-8 1
24530030 10.1016/j.bmc.2014.01.033 HL-60 1

Data from ChEMBL 36 via Core Engine