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Compound Detail

CHEMBL4758598

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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)OCc4cccc(C)c4)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758598
Phase Preclinical
Structure Type MOL
InChI Key ZWXPKEBNMDSAJA-SUNMMQDUSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

554.8
MW (Da)
8.66
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H46O4
MW 554.77
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.38

Activity Summary

IC50 7 meas. best 6.3
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.3 6.3 500.0 1
Mesenchymal stem cells
CHEMBL5058627
 IC50 6.22 6.22 600.0 1
KB
CHEMBL398
 IC50 6.1 6.1 800.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
Caspase-3
CHEMBL2334
 EC50 5.96 5.96 1100.0 1
A549
CHEMBL392
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.79 5.79 1602.0 1
Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37
CHEMBL4296081
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34170694
Mesenchymal stem cells IC50 = 600.0 nM 6.22 Cytotoxicity against human mesenchymal bone marrow stem cells measured after 48 ... 34170694
KB IC50 = 800.0 nM 6.1 Antiproliferative activity against human KB cells assessed as inhibition of cell... 34170694
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34170694
Caspase-3 EC50 = 1100.0 nM 5.96 Activation of caspase 3 in human MDA-MB-231 cells measured after 48 hrs by Plate... 34170694
A549 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34170694
Unchecked IC50 = 1602.0 nM 5.79 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 IC50 = 6200.0 nM 5.21 Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (un... 34170694

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 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
34170694 10.1021/acs.jnatprod.1c00262 Mesenchymal stem cells 1
34170694 10.1021/acs.jnatprod.1c00262 Caspase-3 1
34170694 10.1021/acs.jnatprod.1c00262 Unchecked 1

Data from ChEMBL 36 via Core Engine