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Compound Detail

CHEMBL2047415

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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@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047415
Phase Preclinical
Structure Type MOL
InChI Key XGPALHIQWWGRFB-TTWUVOALSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
3.56
ALogP
6
HBA
1
HBD
93.2
PSA (Ų)
0.50
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 C28H36O6
MW 468.59
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.26

Activity Summary

IC50 11 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 8.14 8.14 7.3 1
ARPE-19
CHEMBL4296399
 IC50 7.5 7.5 32.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.94 5.94 1160.0 1
Vero
CHEMBL391
 IC50 5.82 5.465 1500.0 2
MCF7
CHEMBL387
 IC50 5.68 5.59 2100.0 2
A549
CHEMBL392
 IC50 4.89 4.74 12800.0 2
HeLa
CHEMBL399
 IC50 4.82 4.78 15200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 7.3 nM 8.14 Antiproliferative activity against cisplatin-sensitive human A2780 cells measure... 31008605
ARPE-19 IC50 = 32.0 nM 7.5 Cytotoxicity against human ARPE19 cells measured after 96 hrs by MTT assay 31008605
NON-PROTEIN TARGET IC50 = 1160.0 nM 5.94 Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay 24625088
Vero IC50 = 1500.0 nM 5.82 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
MCF7 IC50 = 2100.0 nM 5.68 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 3200.0 nM 5.5 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
Vero IC50 = 7700.0 nM 5.11 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
A549 IC50 = 12800.0 nM 4.89 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 15200.0 nM 4.82 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
HeLa IC50 = 18400.0 nM 4.74 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 25400.0 nM 4.59 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
31008605 10.1021/acs.jmedchem.9b00146 Unchecked 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
24625088 10.1021/jm401279n NON-PROTEIN TARGET 1
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 1
31008605 10.1021/acs.jmedchem.9b00146 A2780 1
31008605 10.1021/acs.jmedchem.9b00146 ARPE-19 1

Data from ChEMBL 36 via Core Engine