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Compound Detail

CHEMBL2047417

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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](Cl)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047417
Phase Preclinical
Structure Type MOL
InChI Key YCFROFMCBMCGDC-PNJOURQRSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

507.1
MW (Da)
3.55
ALogP
6
HBA
3
HBD
104.1
PSA (Ų)
0.40
QED
1
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 C28H39ClO6
MW 507.07
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.58

Activity Summary

IC50 16 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.3075 1300.0 4
Vero
CHEMBL391
 IC50 5.11 4.97 7800.0 4
A549
CHEMBL392
 IC50 5.07 4.88 8600.0 4
HeLa
CHEMBL399
 IC50 4.92 4.855 12100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1300.0 nM 5.89 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 7800.0 nM 5.11 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
Vero IC50 = 7800.0 nM 5.11 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 7900.0 nM 5.1 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 8600.0 nM 5.07 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 12100.0 nM 4.92 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 13400.0 nM 4.87 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
HeLa IC50 = 13400.0 nM 4.87 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 14700.0 nM 4.83 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001
Vero IC50 = 14800.0 nM 4.83 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
A549 IC50 = 14700.0 nM 4.83 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 14800.0 nM 4.83 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
A549 IC50 = 16100.0 nM 4.79 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 17500.0 nM 4.76 Cytotoxicity against human HeLa 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
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 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

Data from ChEMBL 36 via Core Engine