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Compound Detail

CHEMBL3785137

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CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3785137
Phase Preclinical
Structure Type MOL
InChI Key WMGQUBGIICLIJJ-QXNXELDTSA-N
10
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

614.8
MW (Da)
6.75
ALogP
7
HBA
1
HBD
116.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H54O8
MW 614.82
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.84

Activity Summary

EC50 11 meas. best 5.24
IC50 6 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.24 5.24 5800.0 2
HeLa
CHEMBL399
 IC50 5.21 5.0133 6100.0 3
NIH3T3
CHEMBL614822
 EC50 5.21 5.21 6200.0 2
MCF7
CHEMBL387
 EC50 5.16 5.16 7000.0 2
A549
CHEMBL392
 EC50 5.11 5.11 7700.0 1
HT-29
CHEMBL384
 EC50 5.05 5.05 8900.0 2
518A2
CHEMBL4483222
 EC50 5.01 5.01 9700.0 1
HepG2
CHEMBL395
 IC50 4.99 4.99 10200.0 1
8505C
CHEMBL1075387
 EC50 4.93 4.93 11800.0 1
PC-3
CHEMBL390
 IC50 4.76 4.76 17500.0 1
A549
CHEMBL392
 IC50 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 5800.0 nM 5.24 Cytotoxicity against human A2780 cells incubated for 72 hrs by SRB assay 36780832
A2780 EC50 = 5800.0 nM 5.24 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine B assay 30278332
NIH3T3 EC50 = 6200.0 nM 5.21 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine B assay 30278332
NIH3T3 EC50 = 6200.0 nM 5.21 Cytotoxicity against mouse NIH/3T3 cells incubated for 72 hrs by SRB assay 36780832
HeLa IC50 = 6100.0 nM 5.21 Cytotoxicity in human HeLa cells assessed as reduction in cell viability incubat... 28754470
HeLa IC50 = 6100.0 nM 5.21 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 26974379
MCF7 EC50 = 7000.0 nM 5.16 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay 30278332
MCF7 EC50 = 7000.0 nM 5.16 Cytotoxicity against human MCF7 cells incubated for 72 hrs by SRB assay 36780832
A549 EC50 = 7700.0 nM 5.11 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine B assay 30278332
HT-29 EC50 = 8900.0 nM 5.05 Cytotoxicity against human HT-29 cells incubated for 72 hrs by SRB assay 36780832
HT-29 EC50 = 8900.0 nM 5.05 Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine B assay 30278332
518A2 EC50 = 9700.0 nM 5.01 Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine B assay 30278332
HepG2 IC50 = 10200.0 nM 4.99 Cytotoxicity in human HepG2 cells assessed as reduction in cell viability incuba... 28754470
8505C EC50 = 11800.0 nM 4.93 Cytotoxicity against human 8505C cells after 96 hrs by sulforhodamine B assay 30278332
PC-3 IC50 = 17500.0 nM 4.76 Cytotoxicity in human PC3 cells assessed as reduction in cell viability incubate... 28754470
A549 IC50 = 21100.0 nM 4.68 Cytotoxicity in human A549 cells assessed as reduction in cell viability incubat... 28754470
HeLa IC50 = 24200.0 nM 4.62 Cytotoxicity in human HeLa cells assessed as reduction in cell viability incubat... 28754470

Literature References

PubMed DOI Target Context # Activities
26974379 10.1016/j.ejmech.2016.02.057 NON-PROTEIN TARGET 2
28754470 10.1016/j.ejmech.2017.07.013 HeLa 2
30278332 10.1016/j.ejmech.2018.09.066 HT-29 1
36780832 10.1016/j.ejmech.2023.115189 ADMET 1
36780832 10.1016/j.ejmech.2023.115189 HT-29 1
36780832 10.1016/j.ejmech.2023.115189 A-375 1
28754470 10.1016/j.ejmech.2017.07.013 PC-3 1
28754470 10.1016/j.ejmech.2017.07.013 HepG2 1
28754470 10.1016/j.ejmech.2017.07.013 A549 1
30278332 10.1016/j.ejmech.2018.09.066 A2780 1
30278332 10.1016/j.ejmech.2018.09.066 NIH3T3 1
30278332 10.1016/j.ejmech.2018.09.066 518A2 1
26974379 10.1016/j.ejmech.2016.02.057 HT-29 1
30278332 10.1016/j.ejmech.2018.09.066 MCF7 1
30278332 10.1016/j.ejmech.2018.09.066 A549 1
30278332 10.1016/j.ejmech.2018.09.066 8505C 1
26974379 10.1016/j.ejmech.2016.02.057 BJ 1
26974379 10.1016/j.ejmech.2016.02.057 A-375 1
26974379 10.1016/j.ejmech.2016.02.057 MCF7 1
26974379 10.1016/j.ejmech.2016.02.057 Jurkat 1

Data from ChEMBL 36 via Core Engine