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Compound Detail

CHEMBL350032

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C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL350032
Phase Preclinical
Structure Type MOL
InChI Key JTMAQMMHQYJZRV-JYFOCSDGSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.03
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17F2NO2
MW 365.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 12 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.57 6.56 270.0 2
CCRF-CEM
CHEMBL382
 IC50 6.55 6.325 280.0 2
L1210
CHEMBL386
 IC50 6.55 5.98 280.0 2
Unchecked
CHEMBL612545
 IC50 6.55 6.55 280.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 6.39 410.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.82 4.82 15120.0 2
Cholinesterase
CHEMBL5763
 IC50 4.51 4.51 30580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 270.0 nM 6.57 Cytotoxicity against murine P388 cells. 11170648
P388 IC50 = 280.0 nM 6.55 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
L1210 IC50 = 280.0 nM 6.55 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 280.0 nM 6.55 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 280.0 nM 6.55 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
NON-PROTEIN TARGET IC50 = 410.0 nM 6.39 Cytotoxicity against human Molt 4/C8 cells. 11170648
CCRF-CEM IC50 = 800.0 nM 6.1 Cytotoxicity against CEM T-lymphocytes. 11170648
L1210 IC50 = 3890.0 nM 5.41 Cytotoxicity against murine L1210 cells. 11170648
Acetylcholinesterase IC50 = 15120.0 nM 4.82 Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by ... 23454132
Acetylcholinesterase IC50 = 15120.0 nM 4.82 Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... 23570788
Cholinesterase IC50 = 30580.0 nM 4.51 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate b... 23454132
Cholinesterase IC50 = 30580.0 nM 4.51 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... 23570788

Literature References

PubMed DOI Target Context # Activities
23454132 10.1016/j.bmc.2013.01.066 Unchecked 2
11170648 10.1021/jm0002580 P388 1
11170648 10.1021/jm0002580 L1210 1
11170648 10.1021/jm0002580 NON-PROTEIN TARGET 1
11170648 10.1021/jm0002580 CCRF-CEM 1
11170648 10.1021/jm0002580 Unchecked 1
23454132 10.1016/j.bmc.2013.01.066 Cholinesterase 1
23454132 10.1016/j.bmc.2013.01.066 Acetylcholinesterase 1
23570788 10.1016/j.bmcl.2013.03.027 Cholinesterase 1
23570788 10.1016/j.bmcl.2013.03.027 Acetylcholinesterase 1
32172081 10.1016/j.ejmech.2020.112177 P388 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
32172081 10.1016/j.ejmech.2020.112177 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine