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Compound Detail

CHEMBL3780432

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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)NCc5ccccc5)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 CHEMBL3780432
Phase Preclinical
Structure Type MOL
InChI Key BFRXPUWFFUXTML-QQAODYGRSA-N
9
Targets
11
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

645.9
MW (Da)
8.58
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.26
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 C41H59NO5
MW 645.93
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 2.17

Activity Summary

EC50 7 meas. best 6.3
IC50 2 meas. best 4.55
Ki 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 6.3 6.3 500.0 1
518A2
CHEMBL4483222
 EC50 5.82 5.82 1500.0 1
A549
CHEMBL392
 EC50 5.6 5.6 2500.0 1
FaDu
CHEMBL612250
 EC50 5.51 5.51 3100.0 1
HT-29
CHEMBL384
 EC50 5.33 5.33 4700.0 1
MCF7
CHEMBL387
 EC50 5.11 5.11 7700.0 1
Cholinesterase
CHEMBL5763
 Ki 4.91 4.91 12430.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.79 4.79 16190.0 1
Cholinesterase
CHEMBL5763
 IC50 4.55 4.55 28200.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.53 4.53 29360.0 1
NIH3T3
CHEMBL614822
 EC50 4.47 4.47 33800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 500.0 nM 6.3 Cytotoxicity against human A2780 cells assessed as reduction in cell proliferati... 27149037
518A2 EC50 = 1500.0 nM 5.82 Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... 27149037
A549 EC50 = 2500.0 nM 5.6 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037
FaDu EC50 = 3100.0 nM 5.51 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
HT-29 EC50 = 4700.0 nM 5.33 Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... 27149037
MCF7 EC50 = 7700.0 nM 5.11 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
Cholinesterase Ki = 12430.0 nM 4.91 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 26383128
Acetylcholinesterase Ki = 16190.0 nM 4.79 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Cholinesterase IC50 = 28200.0 nM 4.55 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 26383128
Acetylcholinesterase IC50 = 29360.0 nM 4.53 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
NIH3T3 EC50 = 33800.0 nM 4.47 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037

Literature References

PubMed DOI Target Context # Activities
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 3
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 3
27149037 10.1016/j.ejmech.2016.04.051 Unchecked 1
27149037 10.1016/j.ejmech.2016.04.051 NIH3T3 1
27149037 10.1016/j.ejmech.2016.04.051 SW-1736 1
27149037 10.1016/j.ejmech.2016.04.051 A2780 1
27149037 10.1016/j.ejmech.2016.04.051 A549 1
27149037 10.1016/j.ejmech.2016.04.051 MCF7 1
27149037 10.1016/j.ejmech.2016.04.051 HT-29 1
27149037 10.1016/j.ejmech.2016.04.051 FaDu 1
27149037 10.1016/j.ejmech.2016.04.051 518A2 1

Data from ChEMBL 36 via Core Engine