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Compound Detail

CHEMBL20330

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CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20330
Phase Preclinical
Structure Type MOL
InChI Key AZFCDSPUTDVZDH-UHFFFAOYSA-N
10
Targets
17
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
2.00
ALogP
3
HBA
0
HBD
40.6
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 C16H16N2O2
MW 268.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

IC50 15 meas. best 5.8
EC50 1 meas. best 5.52
Ki 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.8 5.8 1600.0 1
Beta-N-acetyl-D-hexosaminidase-A/B
CHEMBL3038485
 Ki 5.55 5.55 2810.0 1
Unchecked
CHEMBL612545
 EC50 5.52 5.52 3000.0 1
NCI-H460
CHEMBL396
 IC50 5.47 5.47 3420.0 1
HT-29
CHEMBL384
 IC50 5.46 5.295 3500.0 4
MCF7
CHEMBL387
 IC50 5.35 5.06 4500.0 4
LoVo
CHEMBL614721
 IC50 5.33 5.33 4700.0 1
A549
CHEMBL392
 IC50 5.25 5.25 5600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.16 5.14 6900.0 2
HCT-15
CHEMBL612263
 IC50 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1600.0 nM 5.8 In vitro growth inhibition of murine leukemia L1210 cells after 40 hours exposur... 3669016
Beta-N-acetyl-D-hexosaminidase-A/B Ki = 2810.0 nM 5.55 Inhibition of human beta-N-acetyl-D-hexosaminidase-A/B using 4-Methylumbellifery... 24900704
Unchecked EC50 = 3000.0 nM 5.52 Activation of miR-122 (unknown origin) by luciferase assay 30108932
NCI-H460 IC50 = 3420.0 nM 5.47 Cytotoxicity against human H460 cells by MTT assay 17035038
HT-29 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human HT29 cells after 72 hrs by crystal viol... 18644732
MCF7 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MCF7 cells after 96 hrs by crystal viol... 18644732
LoVo IC50 = 4700.0 nM 5.33 Antiproliferative activity against LoVo cells after 72 hrs by MTT assay 17658777
HT-29 IC50 = 5050.0 nM 5.3 Cytotoxicity against human HT29 cells by MTT assay 17035038
HT-29 IC50 = 5300.0 nM 5.28 Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur... 18644732
A549 IC50 = 5600.0 nM 5.25 Antiproliferative activity against A549 cells after 72 hrs by MTT assay 17658777
NON-PROTEIN TARGET IC50 = 6900.0 nM 5.16 Antiproliferative activity against Hs683 cells after 72 hrs by MTT assay 17658777
HT-29 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human HT29 cells after 24 hrs of drug exposur... 18644732
NON-PROTEIN TARGET IC50 = 7500.0 nM 5.12 Antiproliferative activity against U373MG cells after 72 hrs by MTT assay 17658777
HCT-15 IC50 = 9200.0 nM 5.04 Antiproliferative activity against HCT15 cells after 72 hrs by MTT assay 17658777
MCF7 IC50 = 10000.0 nM 5.0 Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay 17658777
MCF7 IC50 = 11300.0 nM 4.95 Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur... 18644732
MCF7 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human MCF7 cells after 24 hrs of drug exposur... 18644732

Literature References

PubMed DOI Target Context # Activities
25960324 10.1016/j.bmc.2015.04.030 Nucleic Acid 9
25960324 10.1016/j.bmc.2015.04.030 Unchecked 9
18644732 10.1016/j.bmc.2008.06.052 HT-29 3
18644732 10.1016/j.bmc.2008.06.052 MCF7 3
4032424 10.1021/jm00147a016 P388 3
3669016 10.1021/jm00394a025 Nucleic Acid 2
3669016 10.1021/jm00394a025 P388 2
17658777 10.1021/jm070315q NON-PROTEIN TARGET 2
17035038 10.1016/j.bmc.2006.09.029 HT-29 1
30108932 10.1039/C7MD00285H HepG2 1
17658777 10.1021/jm070315q A549 1
17658777 10.1021/jm070315q LoVo 1
17658777 10.1021/jm070315q HCT-15 1
17035038 10.1016/j.bmc.2006.09.029 Telomerase reverse transcriptase 1
- 10.1016/S0960-894X(01)80582-5 DNA topoisomerase II 1
17035038 10.1016/j.bmc.2006.09.029 NCI-H460 1
17035038 10.1016/j.bmc.2006.09.029 DNA polymerase I, thermostable 1
4032424 10.1021/jm00147a016 L1210 1
3669016 10.1021/jm00394a025 No relevant target 1
3669016 10.1021/jm00394a025 L1210 1

Data from ChEMBL 36 via Core Engine