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Compound Detail

CHEMBL4852023

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CC(C)c1cc(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852023
Phase Preclinical
Structure Type MOL
InChI Key GSLXKQMXLRRHAM-PXNSSMCTSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

286.5
MW (Da)
5.55
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.72
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O
MW 286.46
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.13

Activity Summary

IC50 10 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 5.43 5.43 3700.0 1
K562
CHEMBL385
 IC50 4.57 4.57 27200.0 1
A549
CHEMBL392
 IC50 4.57 4.57 27200.0 1
HepG2
CHEMBL395
 IC50 4.57 4.57 27200.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 27200.0 1
MDA-MB-231
CHEMBL400
 IC50 4.57 4.57 27200.0 1
Unchecked
CHEMBL612545
 IC50 4.57 4.57 27200.0 1
HuCCT-1
CHEMBL614581
 IC50 4.57 4.57 27200.0 1
MRC5
CHEMBL614181
 IC50 4.09 4.09 82100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3700.0 nM 5.43 Inhibition of aromatase (unknown origin) 34110821
HeLa IC50 = 27200.0 nM 4.57 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 34110821
HepG2 IC50 = 27200.0 nM 4.57 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 34110821
K562 IC50 = 27200.0 nM 4.57 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 34110821
Unchecked IC50 = 27200.0 nM 4.57 Cytotoxicity against human NCI-H69AR cells assessed as reduction in cell viabili... 34110821
A549 IC50 = 27200.0 nM 4.57 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34110821
MDA-MB-231 IC50 = 27200.0 nM 4.57 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34110821
HuCCT-1 IC50 = 27200.0 nM 4.57 Cytotoxicity against human HuCC-A1 cells assessed as reduction in cell viability... 34110821
MRC5 IC50 = 82100.0 nM 4.09 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 34110821

Literature References

PubMed DOI Target Context # Activities
34110821 10.1021/acs.jnatprod.0c01292 Aromatase 1
34110821 10.1021/acs.jnatprod.0c01292 HeLa 1
34110821 10.1021/acs.jnatprod.0c01292 HepG2 1
34110821 10.1021/acs.jnatprod.0c01292 K562 1
34110821 10.1021/acs.jnatprod.0c01292 Unchecked 1
34110821 10.1021/acs.jnatprod.0c01292 A549 1
34110821 10.1021/acs.jnatprod.0c01292 MDA-MB-231 1
34110821 10.1021/acs.jnatprod.0c01292 T47D 1
34110821 10.1021/acs.jnatprod.0c01292 HuCCT-1 1
34110821 10.1021/acs.jnatprod.0c01292 MRC5 1

Data from ChEMBL 36 via Core Engine