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Compound Detail

CHEMBL4567455

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CCOC(=O)c1ccc(-c2ccc(N(CC)CC)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567455
Phase Preclinical
Structure Type MOL
InChI Key NZDSNDGRSORZSE-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.17
ALogP
5
HBA
0
HBD
55.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O2
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.40

Activity Summary

IC50 9 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.92 6.92 120.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
HaCaT
CHEMBL614392
 IC50 6.3 6.3 500.0 1
PC-3
CHEMBL390
 IC50 6.0 6.0 1000.0 1
NCI-H727
CHEMBL1075545
 IC50 5.82 5.82 1500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.82 5.82 1500.0 1
Fibroblast
CHEMBL5314315
 IC50 5.52 5.52 3000.0 1
Caco-2
CHEMBL614058
 IC50 5.4 5.4 4000.0 1
Huh-7
CHEMBL614039
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 120.0 nM 6.92 Anticlonogenic activity against human MDA-MB-468 cells harboring luciferase repo... 30655216
HCT-116 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... 30655216
HaCaT IC50 = 500.0 nM 6.3 Antiproliferative activity against human HaCaT cells after 48 hrs by Hoechst 333... 30655216
PC-3 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 33342... 30655216
MDA-MB-231 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... 30655216
NCI-H727 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human NCI-H727 cells after 48 hrs by Hoechst ... 30655216
Fibroblast IC50 = 3000.0 nM 5.52 Antiproliferative activity against human fibroblast cells after 48 hrs by Hoechs... 30655216
Caco-2 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 333... 30655216
Huh-7 IC50 = 9000.0 nM 5.05 Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3334... 30655216

Literature References

PubMed DOI Target Context # Activities
30655216 10.1016/j.bmcl.2018.12.050 ADMET 4
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