Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3781066

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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 CHEMBL3781066
Phase Preclinical
Structure Type MOL
InChI Key BFRXPUWFFUXTML-HJPICNELSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
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 8 meas. best 6.3

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 6.05 6.05 900.0 1
FaDu
CHEMBL612250
 EC50 5.7 5.7 2000.0 1
SW-1736
CHEMBL614773
 EC50 5.47 5.47 3400.0 1
MCF7
CHEMBL387
 EC50 5.46 5.46 3500.0 1
HT-29
CHEMBL384
 EC50 5.43 5.43 3700.0 1
A549
CHEMBL392
 EC50 5.25 5.25 5600.0 1
NIH3T3
CHEMBL614822
 EC50 5.03 5.03 9400.0 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 = 900.0 nM 6.05 Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... 27149037
FaDu EC50 = 2000.0 nM 5.7 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
SW-1736 EC50 = 3400.0 nM 5.47 Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... 27149037
MCF7 EC50 = 3500.0 nM 5.46 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
HT-29 EC50 = 3700.0 nM 5.43 Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... 27149037
A549 EC50 = 5600.0 nM 5.25 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037
NIH3T3 EC50 = 9400.0 nM 5.03 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037

Literature References

PubMed DOI Target Context # Activities
27149037 10.1016/j.ejmech.2016.04.051 A2780 15
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 1
26383128 10.1016/j.ejmech.2015.09.007 Cholinesterase 1
27149037 10.1016/j.ejmech.2016.04.051 518A2 1
27149037 10.1016/j.ejmech.2016.04.051 FaDu 1
27149037 10.1016/j.ejmech.2016.04.051 HT-29 1
27149037 10.1016/j.ejmech.2016.04.051 MCF7 1
27149037 10.1016/j.ejmech.2016.04.051 A549 1
27149037 10.1016/j.ejmech.2016.04.051 SW-1736 1
27149037 10.1016/j.ejmech.2016.04.051 NIH3T3 1

Data from ChEMBL 36 via Core Engine