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

CHEMBL3781042

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
CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781042
Phase Preclinical
Structure Type MOL
InChI Key XOISDXOOPFKPPH-GNKHBCFJSA-N
8
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

714.8
MW (Da)
9.02
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H57Cl2NO5
MW 714.82
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 1.92

Activity Summary

EC50 7 meas. best 5.8
IC50 1 meas. best 4.7
Ki 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 EC50 5.8 5.8 1600.0 1
MCF7
CHEMBL387
 EC50 5.7 5.7 2000.0 1
518A2
CHEMBL4483222
 EC50 5.68 5.68 2100.0 1
FaDu
CHEMBL612250
 EC50 5.55 5.55 2800.0 1
SW-1736
CHEMBL614773
 EC50 5.48 5.48 3300.0 1
HT-29
CHEMBL384
 EC50 5.37 5.37 4300.0 1
A549
CHEMBL392
 EC50 5.19 5.19 6500.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.7 4.7 20000.0 1
Acetylcholinesterase
CHEMBL4078
 Ki 4.6 4.6 25140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 EC50 = 1600.0 nM 5.8 Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... 27149037
MCF7 EC50 = 2000.0 nM 5.7 Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... 27149037
518A2 EC50 = 2100.0 nM 5.68 Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... 27149037
FaDu EC50 = 2800.0 nM 5.55 Cytotoxicity against human FADU cells assessed as reduction in cell proliferatio... 27149037
SW-1736 EC50 = 3300.0 nM 5.48 Cytotoxicity against human SW1736 cells assessed as reduction in cell proliferat... 27149037
HT-29 EC50 = 4300.0 nM 5.37 Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... 27149037
A549 EC50 = 6500.0 nM 5.19 Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... 27149037
Acetylcholinesterase IC50 = 20000.0 nM 4.7 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128
Acetylcholinesterase Ki = 25140.0 nM 4.6 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 26383128

Literature References

PubMed DOI Target Context # Activities
27149037 10.1016/j.ejmech.2016.04.051 Unchecked 7
26383128 10.1016/j.ejmech.2015.09.007 Acetylcholinesterase 3
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 A2780 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