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Compound Detail

CHEMBL3234486

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

Basic Information

ChEMBL ID CHEMBL3234486
Phase Preclinical
Structure Type MOL
InChI Key YTFZKBQQXHQMDQ-SPUPQYEPSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
4.13
ALogP
7
HBA
0
HBD
99.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38O7
MW 510.63
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.00

Activity Summary

IC50 11 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.41 6.375 390.0 2
RPMI-8226
CHEMBL614882
 IC50 6.11 6.11 777.0 1
Vero
CHEMBL391
 IC50 5.41 5.3 3900.0 2
MCF7
CHEMBL387
 IC50 5.19 5.18 6400.0 2
A549
CHEMBL392
 IC50 4.88 4.835 13200.0 2
HeLa
CHEMBL399
 IC50 4.79 4.775 16300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 390.0 nM 6.41 Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ... 24625088
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay 24625088
RPMI-8226 IC50 = 777.0 nM 6.11 Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... 34445874
Vero IC50 = 3900.0 nM 5.41 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 6400.0 nM 5.19 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 6400.0 nM 5.19 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
MCF7 IC50 = 6800.0 nM 5.17 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 13200.0 nM 4.88 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
HeLa IC50 = 16300.0 nM 4.79 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 16200.0 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
24625088 10.1021/jm401279n NON-PROTEIN TARGET 3
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
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 1
34445874 10.1021/acs.jnatprod.1c00446 Unchecked 1
34445874 10.1021/acs.jnatprod.1c00446 RPMI-8226 1
34445874 10.1021/acs.jnatprod.1c00446 MM1.S 1

Data from ChEMBL 36 via Core Engine