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Compound Detail

CHEMBL2047407

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CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047407
Phase Preclinical
Structure Type MOL
InChI Key ARTYOOFBEGPUAU-NSXHFEBNSA-N
15
Targets
30
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
3.92
ALogP
7
HBA
1
HBD
102.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H40O7
MW 512.64
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.60

Activity Summary

IC50 30 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 6.97 6.41 107.0 2
MM1.S
CHEMBL4296471
 IC50 6.94 6.94 114.0 1
RPMI-8226
CHEMBL614882
 IC50 6.67 6.245 212.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.64 6.62 230.0 2
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
DU-145
CHEMBL613508
 IC50 6.1 6.1 800.0 1
LNCaP
CHEMBL612518
 IC50 5.72 5.72 1900.0 1
HFF
CHEMBL614071
 IC50 5.72 5.72 1900.0 1
MCF7
CHEMBL387
 IC50 5.7 5.4 2000.0 4
A549
CHEMBL392
 IC50 5.36 5.2175 4400.0 4
HeLa
CHEMBL399
 IC50 5.33 5.135 4700.0 4
Vero
CHEMBL391
 IC50 5.23 5.045 5900.0 4
ATP-dependent Clp protease ATP-binding subunit clpX-like, mitochondrial
CHEMBL3797014
 IC50 5.02 5.02 9500.0 1
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex IC50 = 70.0 nM 7.16 Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... 34445874
Unchecked IC50 = 107.0 nM 6.97 Antiproliferative activity against human MM1.R cells assessed as reduction in ce... 34445874
MM1.S IC50 = 114.0 nM 6.94 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 34445874
RPMI-8226 IC50 = 212.0 nM 6.67 Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... 34445874
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ... 24625088
NON-PROTEIN TARGET IC50 = 250.0 nM 6.6 Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay 24625088
PC-3 IC50 = 300.0 nM 6.52 Cytotoxicity against human hormone nonresponsive PC-3 cells assessed as reductio... 38414352
DU-145 IC50 = 800.0 nM 6.1 Cytotoxicity against human hormone nonresponsive DU-145 cells assessed as reduct... 38414352
Unchecked IC50 = 1400.0 nM 5.85 Cytotoxicity against human hormone nonresponsive and Castration-resistant 22Rv1 ... 38414352
RPMI-8226 IC50 = 1510.0 nM 5.82 Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... 34445874
LNCaP IC50 = 1900.0 nM 5.72 Cytotoxicity against human LNCaP cells assessed as reduction in cell proliferati... 38414352
HFF IC50 = 1900.0 nM 5.72 Cytotoxicity against human HFF cells assessed as reduction in cell proliferation... 38414352
MCF7 IC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
A549 IC50 = 4400.0 nM 5.36 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 4600.0 nM 5.34 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 4700.0 nM 5.33 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 5300.0 nM 5.28 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
MCF7 IC50 = 5300.0 nM 5.28 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 5900.0 nM 5.23 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 6700.0 nM 5.17 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
24625088 10.1021/jm401279n NON-PROTEIN TARGET 3
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 2
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2
22705001 10.1016/j.ejmech.2012.05.032 HeLa 2
34445874 10.1021/acs.jnatprod.1c00446 RPMI-8226 2
38414352 10.1021/acs.jnatprod.3c01003 HFF 1
38414352 10.1021/acs.jnatprod.3c01003 PC-3 1
38414352 10.1021/acs.jnatprod.3c01003 DU-145 1
38414352 10.1021/acs.jnatprod.3c01003 Unchecked 1
38414352 10.1021/acs.jnatprod.3c01003 LNCaP 1
34445874 10.1021/acs.jnatprod.1c00446 Nuclear factor NF-kappa-B complex 1
34445874 10.1021/acs.jnatprod.1c00446 MM1.S 1
34445874 10.1021/acs.jnatprod.1c00446 Unchecked 1
31550150 10.1021/acs.jmedchem.9b01318 Transitional endoplasmic reticulum ATPase 1

Data from ChEMBL 36 via Core Engine