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Compound Detail

CHEMBL4455065

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

Basic Information

ChEMBL ID CHEMBL4455065
Phase Preclinical
Structure Type MOL
InChI Key YGZBPELFEALWJX-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.78
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.79
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 C16H19N3O2
MW 285.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 7.82 7.82 15.0 1
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.0 1
HaCaT
CHEMBL614392
 IC50 7.1 7.1 80.0 1
NCI-H727
CHEMBL1075545
 IC50 7.05 7.05 90.0 1
PC-3
CHEMBL390
 IC50 7.05 7.05 90.0 1
Huh-7
CHEMBL614039
 IC50 7.05 7.05 90.0 1
Fibroblast
CHEMBL5314315
 IC50 7.0 7.0 100.0 1
MDA-MB-231
CHEMBL400
 IC50 6.85 6.85 140.0 1
Caco-2
CHEMBL614058
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 15.0 nM 7.82 Anticlonogenic activity against human MDA-MB-468 cells harboring luciferase repo... 30655216
HCT-116 IC50 = 60.0 nM 7.22 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 30655216
HaCaT IC50 = 80.0 nM 7.1 Antiproliferative activity against human HaCaT cells after 48 hrs by Hoechst 333... 30655216
Huh-7 IC50 = 90.0 nM 7.05 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3334... 30655216
PC-3 IC50 = 90.0 nM 7.05 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 33342... 30655216
NCI-H727 IC50 = 90.0 nM 7.05 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 30655216
Fibroblast IC50 = 100.0 nM 7.0 Antiproliferative activity against human fibroblast cells after 48 hrs by Hoechs... 30655216
MDA-MB-231 IC50 = 140.0 nM 6.85 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 30655216
Caco-2 IC50 = 250.0 nM 6.6 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 333... 30655216

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 ADMET 6
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 PC-3 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 Fibroblast 2
30655216 10.1016/j.bmcl.2018.12.050 Mitogen-activated protein kinase; ERK1/ERK2 1
30655216 10.1016/j.bmcl.2018.12.050 RAC-alpha serine/threonine-protein kinase 1
30655216 10.1016/j.bmcl.2018.12.050 MDA-MB-468 1
30655216 10.1016/j.bmcl.2018.12.050 HepaRG 1

Data from ChEMBL 36 via Core Engine