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Compound Detail

CHEMBL508614

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CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508614
Phase Preclinical
Structure Type MOL
InChI Key BZDICYRSPZNHNV-LULZRBEKSA-N
14
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

556.8
MW (Da)
7.35
ALogP
5
HBA
1
HBD
89.9
PSA (Ų)
0.29
QED
2
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 C34H52O6
MW 556.78
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.10

Activity Summary

EC50 22 meas. best 5.8
IC50 6 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 5.8 5.2167 1600.0 3
A549
CHEMBL392
 EC50 5.38 4.94 4200.0 3
8505C
CHEMBL1075387
 EC50 5.24 5.24 5700.0 1
A253 cell line
CHEMBL614255
 EC50 5.11 5.11 7700.0 1
HT-29
CHEMBL384
 EC50 5.07 4.75 8500.0 3
A2780
CHEMBL614004
 EC50 4.98 4.9067 10500.0 3
NIH3T3
CHEMBL614822
 EC50 4.98 4.9333 10400.0 3
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 4.88 4.88 13182.6 2
518A2
CHEMBL4483222
 EC50 4.84 4.74 14600.0 2
DLD-1
CHEMBL614285
 EC50 4.77 4.77 17000.0 1
FaDu
CHEMBL612250
 EC50 4.75 4.71 17800.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.36 4.36 44100.0 1
B16-F10
CHEMBL612656
 IC50 4.36 4.36 44100.0 1
HepG2
CHEMBL395
 IC50 4.3 4.3 50160.0 1
HT-29
CHEMBL384
 IC50 4.16 4.16 69140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 1600.0 nM 5.8 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 29529499
A549 EC50 = 4200.0 nM 5.38 Anticancer activity against human A549 cells measured after 96 hrs by sulforhoda... 31330447
8505C EC50 = 5700.0 nM 5.24 Anticancer activity against human 8505C cells measured after 96 hrs by sulforhod... 31330447
A253 cell line EC50 = 7700.0 nM 5.11 Anticancer activity against human A253 cells measured after 96 hrs by sulforhoda... 31330447
HT-29 EC50 = 8500.0 nM 5.07 Anticancer activity against human HT-29 cells measured after 96 hrs by sulforhod... 31330447
MCF7 EC50 = 8500.0 nM 5.07 Anticancer activity against human MCF7 cells measured after 96 hrs by sulforhoda... 31330447
A2780 EC50 = 10500.0 nM 4.98 Cytotoxicity against human A2780 cells assessed as reduction in cell proliferati... 27149037
NIH3T3 EC50 = 10400.0 nM 4.98 Cytotoxicity against mouse NIH/3T3 cells measured after 96 hrs by sulforhodamine... 31330447
A2780 EC50 = 10500.0 nM 4.98 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 29529499
NIH3T3 EC50 = 12200.0 nM 4.91 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay 29529499
NIH3T3 EC50 = 12200.0 nM 4.91 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037
Glycogen phosphorylase, muscle form IC50 = 13300.0 nM 4.88 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Glycogen phosphorylase, muscle form IC50 = 13182.57 nM 4.88 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
518A2 EC50 = 14600.0 nM 4.84 Anticancer activity against human 518A2 cells measured after 96 hrs by sulforhod... 31330447
MCF7 EC50 = 16600.0 nM 4.78 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
DLD-1 EC50 = 17000.0 nM 4.77 Anticancer activity against human DLD1 cells measured after 96 hrs by sulforhoda... 31330447
A2780 EC50 = 17300.0 nM 4.76 Anticancer activity against human A2780 cells measured after 96 hrs by sulforhod... 31330447
FaDu EC50 = 17800.0 nM 4.75 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
A549 EC50 = 18900.0 nM 4.72 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037
A549 EC50 = 18900.0 nM 4.72 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine-B assay 29529499

Literature References

PubMed DOI Target Context # Activities
24480359 10.1016/j.ejmech.2013.12.049 B16-F10 12
2832544 10.1021/np50054a031 Unchecked 5
2832544 10.1021/np50054a031 Raji 4
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
27128174 10.1016/j.ejmech.2016.04.016 HT-29 2
27128174 10.1016/j.ejmech.2016.04.016 HepG2 2
27149037 10.1016/j.ejmech.2016.04.051 NIH3T3 1
31330447 10.1016/j.ejmech.2019.07.049 8505C 1
31330447 10.1016/j.ejmech.2019.07.049 518A2 1
29529499 10.1016/j.ejmech.2018.02.060 NIH3T3 1
29529499 10.1016/j.ejmech.2018.02.060 FaDu 1
29529499 10.1016/j.ejmech.2018.02.060 A549 1
29529499 10.1016/j.ejmech.2018.02.060 MCF7 1
29529499 10.1016/j.ejmech.2018.02.060 HT-29 1
29529499 10.1016/j.ejmech.2018.02.060 A2780 1
29529499 10.1016/j.ejmech.2018.02.060 518A2 1
27128174 10.1016/j.ejmech.2016.04.016 B16-F10 1
27128174 10.1016/j.ejmech.2016.04.016 NON-PROTEIN TARGET 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine