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Compound Detail

CHEMBL1170915

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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCc4ccccc4)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170915
Phase Preclinical
Structure Type MOL
InChI Key QVCXDBCRBHXXAD-WFVGHVPHSA-N
15
Targets
17
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
8.36
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44O4
MW 540.74
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 2.56

Activity Summary

IC50 15 meas. best 6.7
EC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bel-7402
CHEMBL614279
 IC50 6.7 6.7 200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.52 6.52 300.0 1
SGC-7901
CHEMBL614909
 IC50 6.51 6.51 310.0 1
MDA-MB-231
CHEMBL400
 IC50 6.4 6.4 400.0 1
HeLa
CHEMBL399
 IC50 6.34 6.34 460.0 1
KB
CHEMBL398
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
HepG2
CHEMBL395
 IC50 6.1 5.735 800.0 2
Mesenchymal stem cells
CHEMBL5058627
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 IC50 5.98 5.98 1055.0 1
A549
CHEMBL392
 IC50 5.89 5.76 1300.0 2
Caspase-3
CHEMBL2334
 EC50 5.8 5.8 1600.0 1
Huh-7
CHEMBL614039
 IC50 5.67 5.67 2150.0 1
Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37
CHEMBL4296081
 IC50 5.62 5.62 2400.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.56 5.56 2770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bel-7402 IC50 = 200.0 nM 6.7 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
NON-PROTEIN TARGET EC50 = 300.0 nM 6.52 Antitumor activity against mouse SW1 cells 20627556
SGC-7901 IC50 = 310.0 nM 6.51 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
MDA-MB-231 IC50 = 400.0 nM 6.4 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34170694
HeLa IC50 = 460.0 nM 6.34 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
KB IC50 = 600.0 nM 6.22 Antiproliferative activity against human KB cells assessed as inhibition of cell... 34170694
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34170694
HepG2 IC50 = 800.0 nM 6.1 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
Mesenchymal stem cells IC50 = 1000.0 nM 6.0 Cytotoxicity against human mesenchymal bone marrow stem cells measured after 48 ... 34170694
Unchecked IC50 = 1055.0 nM 5.98 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
A549 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34170694
Caspase-3 EC50 = 1600.0 nM 5.8 Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate... 34170694
Huh-7 IC50 = 2150.0 nM 5.67 Cytotoxicity in human HuH7 cells assessed as reduction in cell viability incubat... 28754470
A549 IC50 = 2330.0 nM 5.63 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825
Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 IC50 = 2400.0 nM 5.62 Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (un... 34170694
Hep 3B2 IC50 = 2770.0 nM 5.56 Cytotoxicity in human Hep3B cells assessed as reduction in cell viability incuba... 28754470
HepG2 IC50 = 4260.0 nM 5.37 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability incuba... 28754470

Literature References

PubMed DOI Target Context # Activities
32822186 10.1021/acs.jnatprod.0c00067 Unchecked 3
34170694 10.1021/acs.jnatprod.1c00262 Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 2
34170694 10.1021/acs.jnatprod.1c00262 Unchecked 1
20627556 10.1016/j.bmcl.2010.05.066 NON-PROTEIN TARGET 1
34170694 10.1021/acs.jnatprod.1c00262 Caspase-3 1
34170694 10.1021/acs.jnatprod.1c00262 Mesenchymal stem cells 1
34170694 10.1021/acs.jnatprod.1c00262 MCF7 1
34170694 10.1021/acs.jnatprod.1c00262 KB 1
34170694 10.1021/acs.jnatprod.1c00262 MDA-MB-231 1
34170694 10.1021/acs.jnatprod.1c00262 A549 1
28754470 10.1016/j.ejmech.2017.07.013 Hep 3B2 1
28754470 10.1016/j.ejmech.2017.07.013 Huh-7 1
28754470 10.1016/j.ejmech.2017.07.013 HepG2 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 A549 1

Data from ChEMBL 36 via Core Engine