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Compound Detail

CHEMBL70270

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CN(C)CCN1C(=O)c2cccc3cc(-c4ccccc4)cc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70270
Phase Preclinical
Structure Type MOL
InChI Key ZCKQGGIKNHFHOA-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.66
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2
MW 344.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.66

Activity Summary

IC50 11 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.17 6.17 680.0 1
SK-BR-3
CHEMBL613834
 IC50 6.1 6.1 800.0 1
HeLa
CHEMBL399
 IC50 5.58 5.41 2640.0 2
HT-29
CHEMBL384
 IC50 5.32 5.32 4786.3 2
HepG2
CHEMBL395
 IC50 5.22 5.22 6040.0 1
HEL
CHEMBL613888
 IC50 5.22 5.22 6000.0 1
PC-3
CHEMBL390
 IC50 5.06 5.06 8700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 680.0 nM 6.17 Antiproliferative activity against mouse P388D1 cells after 48 hrs by MTT assay 21208805
SK-BR-3 IC50 = 800.0 nM 6.1 Antiproliferative activity against human SKBR3 cells after 48 hrs by MTT assay 24054489
HeLa IC50 = 2640.0 nM 5.58 Growth inhibitory concentration against human cervical carcinoma (HeLa) cell lin... 15084122
HT-29 IC50 = 4810.0 nM 5.32 Growth inhibitory concentration against human colon adenocarcinoma cell line (HT... 15084122
HT-29 IC50 = 4786.3 nM 5.32 Negative logarithm of growth inhibitory concentration (IC50) against human colon... 15084122
HeLa IC50 = 5700.0 nM 5.24 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 21208805
HepG2 IC50 = 6040.0 nM 5.22 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 21208805
HEL IC50 = 6000.0 nM 5.22 Antiproliferative activity against human HEL cells after 48 hrs by MTT assay 24054489
PC-3 IC50 = 8700.0 nM 5.06 Growth inhibitory concentration against human prostate carcinoma (PC-3) cell lin... 15084122
PC-3 IC50 = 8709.64 nM 5.06 Negative logarithm of growth inhibitory concentration (IC50) against human prost... 15084122

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
21208805 10.1016/j.bmc.2010.11.055 Calf thymus DNA 4
24054489 10.1016/j.bmc.2013.08.039 Saccharomyces cerevisiae 3
15084122 10.1021/jm0310784 HT-29 2
15084122 10.1021/jm0310784 HeLa 2
15084122 10.1021/jm0310784 PC-3 2
21208805 10.1016/j.bmc.2010.11.055 HepG2 2
24054489 10.1016/j.bmc.2013.08.039 DNA topoisomerase 2-alpha 2
21208805 10.1016/j.bmc.2010.11.055 HeLa 1
21208805 10.1016/j.bmc.2010.11.055 NON-PROTEIN TARGET 1
24054489 10.1016/j.bmc.2013.08.039 HEL 1
24054489 10.1016/j.bmc.2013.08.039 SK-BR-3 1

Data from ChEMBL 36 via Core Engine