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Compound Detail

CHEMBL77199

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C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77199
Phase Preclinical
Structure Type MOL
InChI Key MIJTXBNFQDJTPL-PXORYUGNSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
5.69
ALogP
10
HBA
0
HBD
131.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H46O10
MW 650.77
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 2.34

Activity Summary

IC50 11 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.24 5.24 5700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.15 5.01 7100.0 3
A549
CHEMBL392
 IC50 5.03 5.03 9400.0 1
A2780
CHEMBL614004
 IC50 5.01 5.01 9700.0 1
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 10000.0 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 15000.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 20000.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5700.0 nM 5.24 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 28240909
NON-PROTEIN TARGET IC50 = 7100.0 nM 5.15 Antiproliferative activity against human A549/CDDP cells assessed as growth inhi... 25682561
A549 IC50 = 9400.0 nM 5.03 Antiproliferative activity against human A549 cells assessed as growth inhibitio... 25682561
A2780 IC50 = 9700.0 nM 5.01 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 25682561
MDA-MB-231 IC50 = 10000.0 nM 5.0 Anticancer activity against estrogen-positive human MDA-MB-231 cells after 18 hr... 19446930
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Antiproliferative activity against human HCT8 cells assessed as growth inhibitio... 25682561
NON-PROTEIN TARGET IC50 = 12000.0 nM 4.92 Antiproliferative activity against human HCT8/VCT cells assessed as growth inhib... 25682561
ADMET IC50 = 15000.0 nM 4.82 Antiproliferative activity against mouse NIH/3T3 cells assessed as growth inhibi... 25682561
MCF7 IC50 = 20000.0 nM 4.7 Anticancer activity against estrogen-positive human MCF7 cells after 18 hrs by M... 19446930
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... 28240909

Literature References

PubMed DOI Target Context # Activities
25682561 10.1016/j.bmcl.2015.01.056 NON-PROTEIN TARGET 5
12217376 10.1016/s0960-894x(02)00528-0 KB 3-1 2
- 10.1016/S0960-894X(97)00029-2 Unchecked 2
28240909 10.1021/acs.jnatprod.7b00006 HeLa 1
12217376 10.1016/s0960-894x(02)00528-0 ADMET 1
28240909 10.1021/acs.jnatprod.7b00006 Unchecked 1
25682561 10.1016/j.bmcl.2015.01.056 ADMET 1
25682561 10.1016/j.bmcl.2015.01.056 A2780 1
25682561 10.1016/j.bmcl.2015.01.056 A549 1
25682561 10.1016/j.bmcl.2015.01.056 SW480 1
25682561 10.1016/j.bmcl.2015.01.056 MCF7 1
25682561 10.1016/j.bmcl.2015.01.056 HepG2 1
19446930 10.1016/j.ejmech.2009.04.022 Rattus norvegicus 1
19446930 10.1016/j.ejmech.2009.04.022 Unchecked 1
19446930 10.1016/j.ejmech.2009.04.022 HEK293 1
19446930 10.1016/j.ejmech.2009.04.022 MCF7 1
19446930 10.1016/j.ejmech.2009.04.022 MDA-MB-231 1
14987066 10.1021/np030346y Unchecked 1
- 10.1016/S0960-894X(97)00439-3 P388 1
- 10.1016/S0960-894X(97)00029-2 ADMET 1

Data from ChEMBL 36 via Core Engine