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Compound Detail

CHEMBL1172284

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CCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172284
Phase Preclinical
Structure Type MOL
InChI Key OKOGABAEYJRJOB-JSJVQHDDSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
7.57
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.41
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 C32H44O4
MW 492.70
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.91

Activity Summary

IC50 13 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.55 6.55 280.0 1
Bel-7402
CHEMBL614279
 IC50 6.39 6.39 410.0 1
SGC-7901
CHEMBL614909
 IC50 6.33 6.33 470.0 1
MCF7
CHEMBL387
 IC50 6.3 6.3 500.0 1
KB
CHEMBL398
 IC50 6.22 6.22 600.0 1
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 924.0 1
A549
CHEMBL392
 IC50 5.96 5.815 1100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.82 1310.0 3
HeLa
CHEMBL399
 IC50 5.86 5.86 1380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 280.0 nM 6.55 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
Bel-7402 IC50 = 410.0 nM 6.39 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
SGC-7901 IC50 = 470.0 nM 6.33 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
MCF7 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34170694
KB IC50 = 600.0 nM 6.22 Antiproliferative activity against human KB cells assessed as inhibition of cell... 34170694
MDA-MB-231 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34170694
Unchecked IC50 = 924.0 nM 6.03 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
A549 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34170694
NON-PROTEIN TARGET IC50 = 1310.0 nM 5.88 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 27647369
HeLa IC50 = 1380.0 nM 5.86 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
NON-PROTEIN TARGET IC50 = 1520.0 nM 5.82 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 1740.0 nM 5.76 Antiproliferative activity against human A549 cells assessed as reduction in cel... 27647369
A549 IC50 = 2150.0 nM 5.67 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825

Literature References

PubMed DOI Target Context # Activities
27647369 10.1016/j.bmc.2016.08.070 NON-PROTEIN TARGET 3
32822186 10.1021/acs.jnatprod.0c00067 Unchecked 3
20627556 10.1016/j.bmcl.2010.05.066 PC-12 1
27647369 10.1016/j.bmc.2016.08.070 Unchecked 1
28587825 10.1016/j.bmcl.2017.05.083 A549 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1
34170694 10.1021/acs.jnatprod.1c00262 Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 1
34170694 10.1021/acs.jnatprod.1c00262 A549 1
34170694 10.1021/acs.jnatprod.1c00262 MDA-MB-231 1
34170694 10.1021/acs.jnatprod.1c00262 KB 1
34170694 10.1021/acs.jnatprod.1c00262 MCF7 1

Data from ChEMBL 36 via Core Engine