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Compound Detail

CHEMBL4166713

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COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1NC(=O)CCCCl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166713
Phase Preclinical
Structure Type MOL
InChI Key GSMNAHFODRRQAF-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
5.28
ALogP
4
HBA
1
HBD
54.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O2
MW 397.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

IC50 12 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.82 8.82 1.5 1
A2780S
CHEMBL4296398
 IC50 8.66 8.66 2.2 1
HCT-116
CHEMBL394
 IC50 8.57 8.57 2.7 1
A549
CHEMBL392
 IC50 8.49 8.49 3.2 1
NCI/ADR-RES
CHEMBL613829
 IC50 8.48 8.48 3.3 1
HCT-8
CHEMBL613510
 IC50 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 8.46 8.46 3.5 2
A2780/Taxol
CHEMBL4483224
 IC50 8.43 8.43 3.7 1
MDA-MB-231
CHEMBL400
 IC50 8.41 8.41 3.9 1
HEK293
CHEMBL614818
 IC50 7.34 7.34 45.3 1
L02
CHEMBL4296457
 IC50 7.12 7.12 75.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1.5 nM 8.82 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28763646
A2780S IC50 = 2.2 nM 8.66 Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay 28763646
HCT-116 IC50 = 2.7 nM 8.57 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28763646
A549 IC50 = 3.2 nM 8.49 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28763646
NCI/ADR-RES IC50 = 3.3 nM 8.48 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 28763646
HCT-8 IC50 = 3.4 nM 8.47 Antiproliferative activity against human HCT8 cells after 48 hrs by MTT assay 28763646
Unchecked IC50 = 3.5 nM 8.46 Antiproliferative activity against human HCT8/T cells after 48 hrs by MTT assay 28763646
Unchecked IC50 = 3.5 nM 8.46 Antiproliferative activity against human HCT8/V cells after 48 hrs by MTT assay 28763646
A2780/Taxol IC50 = 3.7 nM 8.43 Antiproliferative activity against human A2780T cells after 48 hrs by MTT assay 28763646
MDA-MB-231 IC50 = 3.9 nM 8.41 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 28763646
HEK293 IC50 = 45.3 nM 7.34 Antiproliferative activity against HEK293 cells after 48 hrs by MTT assay 28763646
L02 IC50 = 75.6 nM 7.12 Antiproliferative activity against human LO2 cells after 48 hrs by MTT assay 28763646

Literature References

PubMed DOI Target Context # Activities
28763646 10.1016/j.ejmech.2017.07.040 A2780S 11
28763646 10.1016/j.ejmech.2017.07.040 Unchecked 9
28763646 10.1016/j.ejmech.2017.07.040 Mus musculus 3
28763646 10.1016/j.ejmech.2017.07.040 HCT-116 2
28763646 10.1016/j.ejmech.2017.07.040 MDA-MB-231 1
28763646 10.1016/j.ejmech.2017.07.040 No relevant target 1
28763646 10.1016/j.ejmech.2017.07.040 HCT-8 1
28763646 10.1016/j.ejmech.2017.07.040 A549 1
28763646 10.1016/j.ejmech.2017.07.040 MCF7 1
28763646 10.1016/j.ejmech.2017.07.040 L02 1
28763646 10.1016/j.ejmech.2017.07.040 HEK293 1
28763646 10.1016/j.ejmech.2017.07.040 NCI/ADR-RES 1
28763646 10.1016/j.ejmech.2017.07.040 A2780/Taxol 1

Data from ChEMBL 36 via Core Engine