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Compound Detail

CHEMBL1934585

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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1934585
Phase Preclinical
Structure Type MOL
InChI Key YRXCLNDPESBJHL-CKNDUULBSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.58
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H40O6
MW 472.62
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.64

Activity Summary

IC50 17 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.27 4.965 5400.0 4
Vero
CHEMBL391
 IC50 5.05 4.8225 9000.0 4
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14800.0 1
A549
CHEMBL392
 IC50 4.76 4.6025 17200.0 4
HeLa
CHEMBL399
 IC50 4.71 4.57 19300.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5400.0 nM 5.27 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 9000.0 nM 5.05 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
MCF7 IC50 = 12200.0 nM 4.91 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 14400.0 nM 4.84 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
MCF7 IC50 = 14400.0 nM 4.84 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Unchecked IC50 = 14800.0 nM 4.83 Inhibition of hedgehog/GLI1-mediated transcriptional activity in human HaCaT cel... 26169123
Vero IC50 = 15500.0 nM 4.81 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
Vero IC50 = 15500.0 nM 4.81 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 17200.0 nM 4.76 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 19300.0 nM 4.71 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
A549 IC50 = 19700.0 nM 4.71 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 24200.0 nM 4.62 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 28900.0 nM 4.54 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
HeLa IC50 = 28900.0 nM 4.54 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 32200.0 nM 4.49 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 33500.0 nM 4.47 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 33500.0 nM 4.47 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
28923386 10.1016/j.ejmech.2017.09.004 Vero 2
22098611 10.1021/np200635r NON-PROTEIN TARGET 2
28923386 10.1016/j.ejmech.2017.09.004 MCF7 2
22705001 10.1016/j.ejmech.2012.05.032 HeLa 2
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2
28923386 10.1016/j.ejmech.2017.09.004 A549 2
28923386 10.1016/j.ejmech.2017.09.004 HeLa 2
26169123 10.1016/j.bmcl.2015.06.081 DU-145 1
26169123 10.1016/j.bmcl.2015.06.081 Zinc finger protein GLI1 1
26169123 10.1016/j.bmcl.2015.06.081 ADMET 1
26169123 10.1016/j.bmcl.2015.06.081 MCF7 1
26169123 10.1016/j.bmcl.2015.06.081 Unchecked 1
26169123 10.1016/j.bmcl.2015.06.081 NON-PROTEIN TARGET 1
22098611 10.1021/np200635r B16-F10 1
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 1
24625088 10.1021/jm401279n NON-PROTEIN TARGET 1
22098611 10.1021/np200635r ADMET 1
22098611 10.1021/np200635r SK-MEL-28 1

Data from ChEMBL 36 via Core Engine