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Compound Detail

CHEMBL3086604

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CC1(C)CC[C@]2(C(=O)OCCCBr)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 CHEMBL3086604
Phase Preclinical
Structure Type MOL
InChI Key JGXDFWXYEDYNAR-RBNDYAJOSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
7.45
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H53BrO4
MW 593.69
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.95

Activity Summary

IC50 8 meas. best 4.79
Ki 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.79 4.79 16400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.71 4.71 19400.0 1
A549
CHEMBL392
 IC50 4.69 4.69 20600.0 1
MCF7
CHEMBL387
 IC50 4.68 4.68 21100.0 1
ADMET
CHEMBL612558
 IC50 4.67 4.67 21600.0 1
NIH3T3
CHEMBL614822
 IC50 4.67 4.67 21600.0 1
8505C
CHEMBL1075387
 IC50 4.65 4.65 22200.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.51 4.51 31180.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.46 4.46 34850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 16400.0 nM 4.79 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 24161703
NON-PROTEIN TARGET IC50 = 19400.0 nM 4.71 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 24161703
A549 IC50 = 20600.0 nM 4.69 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 24161703
MCF7 IC50 = 21100.0 nM 4.68 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 24161703
NIH3T3 IC50 = 21600.0 nM 4.67 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 24161703
ADMET IC50 = 21600.0 nM 4.67 Cytotoxic activity against mouse NIH/3T3 cells by SRB assay 26383128
8505C IC50 = 22200.0 nM 4.65 Cytotoxicity against human 8505C cells after 96 hrs by SRB assay 24161703
Acetylcholinesterase IC50 = 31180.0 nM 4.51 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Acetylcholinesterase Ki = 34850.0 nM 4.46 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 4
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 2
24161703 10.1016/j.ejmech.2013.10.016 A2780 1
24161703 10.1016/j.ejmech.2013.10.016 8505C 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 NON-PROTEIN TARGET 1
24161703 10.1016/j.ejmech.2013.10.016 HT-29 1
26383128 10.1016/j.ejmech.2015.09.007 Carbonic anhydrase 2 1
26383128 10.1016/j.ejmech.2015.09.007 Unchecked 1
26383128 10.1016/j.ejmech.2015.09.007 Papain 1
26383128 10.1016/j.ejmech.2015.09.007 ADMET 1

Data from ChEMBL 36 via Core Engine