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Compound Detail

CHEMBL372331

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CC1(C)CC[C@]2(C(=O)OCCCCBr)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372331
Phase Preclinical
Structure Type MOL
InChI Key UOZGHCIJZMDPFA-LULZRBEKSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

607.7
MW (Da)
7.84
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H55BrO4
MW 607.71
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.87

Activity Summary

IC50 9 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.23 5.23 5900.0 1
Glycogen phosphorylase, muscle form
CHEMBL4696
 IC50 5.16 5.1567 7000.0 3
A549
CHEMBL392
 IC50 4.9 4.9 12700.0 1
MCF7
CHEMBL387
 IC50 4.89 4.89 12800.0 1
NIH3T3
CHEMBL614822
 IC50 4.89 4.89 12900.0 1
8505C
CHEMBL1075387
 IC50 4.88 4.88 13200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.88 4.88 13100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 5900.0 nM 5.23 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 24161703
Glycogen phosphorylase, muscle form IC50 = 7000.0 nM 5.16 Inhibitory activity against rabbit muscle GPa 16246555
Glycogen phosphorylase, muscle form IC50 = 7000.0 nM 5.16 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
Glycogen phosphorylase, muscle form IC50 = 7079.46 nM 5.15 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... 21439694
A549 IC50 = 12700.0 nM 4.9 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 12900.0 nM 4.89 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 12800.0 nM 4.89 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
8505C IC50 = 13200.0 nM 4.88 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 13100.0 nM 4.88 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703

Literature References

PubMed DOI Target Context # Activities
21439694 10.1016/j.ejmech.2011.02.053 Glycogen phosphorylase, muscle form 2
16246555 10.1016/j.bmcl.2005.10.014 Glycogen phosphorylase, muscle form 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 1
24161703 10.1016/j.ejmech.2013.10.016 8505C 1
24161703 10.1016/j.ejmech.2013.10.016 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 NIH3T3 1
24161703 10.1016/j.ejmech.2013.10.016 MCF7 1
24161703 10.1016/j.ejmech.2013.10.016 A549 1
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1

Data from ChEMBL 36 via Core Engine