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Compound Detail

CHEMBL156016

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C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156016
Phase Preclinical
Structure Type MOL
InChI Key FYXRGLSUYBQDPY-IWGRKNQJSA-N
7
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.75
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.80
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 C22H19NO2
MW 329.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.06

Activity Summary

IC50 15 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.55 6.07 280.0 3
L1210
CHEMBL386
 IC50 6.55 5.5567 280.0 3
P388
CHEMBL389
 IC50 6.55 6.425 280.0 2
Unchecked
CHEMBL612545
 IC50 6.55 6.55 280.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 5.85 1420.0 2
Acetylcholinesterase
CHEMBL220
 IC50 4.75 4.75 17680.0 2
Cholinesterase
CHEMBL5763
 IC50 4.66 4.66 22060.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
P388 IC50 = 500.0 nM 6.3 Cytotoxicity against murine P388 cells. 11170648
NON-PROTEIN TARGET IC50 = 1420.0 nM 5.85 Cytotoxicity against human Molt 4/C8 cells. 11170648
NON-PROTEIN TARGET IC50 = 1420.0 nM 5.85 Cytotoxicity against human Molt4/C8 cells 19819135
CCRF-CEM IC50 = 1480.0 nM 5.83 Cytotoxicity against CEM T-lymphocytes. 11170648
CCRF-CEM IC50 = 1480.0 nM 5.83 Cytotoxicity against human CEM cells 19819135
L1210 IC50 = 8690.0 nM 5.06 Cytotoxicity against murine L1210 cells. 11170648
L1210 IC50 = 8690.0 nM 5.06 Cytotoxicity against mouse L1210 cells 19819135
Acetylcholinesterase IC50 = 17680.0 nM 4.75 Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by ... 23454132
Acetylcholinesterase IC50 = 17680.0 nM 4.75 Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... 23570788
Cholinesterase IC50 = 22060.0 nM 4.66 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate b... 23454132
Cholinesterase IC50 = 22060.0 nM 4.66 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... 23570788

Literature References

PubMed DOI Target Context # Activities
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
23454132 10.1016/j.bmc.2013.01.066 Unchecked 2
19819135 10.1016/j.bmcl.2009.09.069 NON-PROTEIN TARGET 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1
32172081 10.1016/j.ejmech.2020.112177 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
32172081 10.1016/j.ejmech.2020.112177 P388 1
23570788 10.1016/j.bmcl.2013.03.027 Acetylcholinesterase 1
23570788 10.1016/j.bmcl.2013.03.027 Cholinesterase 1
23454132 10.1016/j.bmc.2013.01.066 Acetylcholinesterase 1
23454132 10.1016/j.bmc.2013.01.066 Cholinesterase 1
19819135 10.1016/j.bmcl.2009.09.069 CCRF-CEM 1
11170648 10.1021/jm0002580 P388 1
19819135 10.1016/j.bmcl.2009.09.069 L1210 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
11170648 10.1021/jm0002580 Unchecked 1
11170648 10.1021/jm0002580 CCRF-CEM 1
11170648 10.1021/jm0002580 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine