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Compound Detail

CHEMBL4474337

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CCN(CC)c1ccc(-c2ccc(C(C)=O)cc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474337
Phase Preclinical
Structure Type MOL
InChI Key MRVVMXLWFKVYET-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

269.4
MW (Da)
3.19
ALogP
4
HBA
0
HBD
46.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O
MW 269.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.19 6.19 650.0 1
MDA-MB-231
CHEMBL400
 IC50 5.3 5.3 5000.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1
Caco-2
CHEMBL614058
 IC50 4.82 4.82 15000.0 1
HaCaT
CHEMBL614392
 IC50 4.7 4.7 20000.0 1
NCI-H727
CHEMBL1075545
 IC50 4.6 4.6 25000.0 1
Huh-7
CHEMBL614039
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 650.0 nM 6.19 Anticlonogenic activity against human MDA-MB-468 cells harboring luciferase repo... 30655216
MDA-MB-231 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 30655216
HCT-116 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 30655216
Caco-2 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 333... 30655216
HaCaT IC50 = 20000.0 nM 4.7 Antiproliferative activity against human HaCaT cells after 48 hrs by Hoechst 333... 30655216
Huh-7 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3334... 30655216
NCI-H727 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 30655216

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 Huh-7 2
30655216 10.1016/j.bmcl.2018.12.050 Caco-2 2
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-231 2
30655216 10.1016/j.bmcl.2018.12.050 HCT-116 2
30655216 10.1016/j.bmcl.2018.12.050 NCI-H727 2
30655216 10.1016/j.bmcl.2018.12.050 HaCaT 2
30655216 10.1016/j.bmcl.2018.12.050 PC-3 1
30655216 10.1016/j.bmcl.2018.12.050 Fibroblast 1
30655216 10.1016/j.bmcl.2018.12.050 Mitogen-activated protein kinase; ERK1/ERK2 1
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine