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Compound Detail

CHEMBL4280638

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C#CCOc1ccc(-c2noc(-c3nnn(-c4cccc(/C(C)=N/O)c4)c3N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280638
Phase Preclinical
Structure Type MOL
InChI Key IGQKYFPXTAJJLB-DHRITJCHSA-N
8
Targets
14
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.78
ALogP
10
HBA
2
HBD
137.5
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N7O3
MW 415.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.16

Activity Summary

IC50 13 meas. best 7.13
EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
microRNA 21
CHEMBL1615322
 IC50 7.13 7.09 74.0 2
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3300.0 1
U-87 MG
CHEMBL614247
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4500.0 2
A 172
CHEMBL614512
 IC50 5.34 5.34 4600.0 2
microRNA 21
CHEMBL1615322
 EC50 5.28 5.28 5300.0 1
HCT-116
CHEMBL394
 IC50 5.23 5.23 5900.0 2
MIA PaCa-2
CHEMBL614725
 IC50 5.17 5.17 6700.0 2
A498
CHEMBL614516
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
microRNA 21 IC50 = 74.0 nM 7.13 Inhibition of miR-21 RNA in human A498 cells assessed as potentiation of topotec... 29993250
microRNA 21 IC50 = 90.0 nM 7.05 Inhibition of miR-21 RNA in human A498 cells assessed as potentiation of topotec... 29993250
U-87 MG IC50 = 3300.0 nM 5.48 Cytotoxicity against human U87 cells after 72 hrs by XTT assay 29993250
Unchecked IC50 = 3300.0 nM 5.48 Antiproliferative activity against human U87 cells assessed as reduction in cell... 34060847
MCF7 IC50 = 4500.0 nM 5.35 Cytotoxicity against human MCF7 cells after 72 hrs by XTT assay 29993250
MCF7 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 34060847
A 172 IC50 = 4600.0 nM 5.34 Cytotoxicity against human A172 cells after 72 hrs by XTT assay 29993250
A 172 IC50 = 4600.0 nM 5.34 Antiproliferative activity against human A-172 cells assessed as reduction in ce... 34060847
microRNA 21 EC50 = 5300.0 nM 5.28 Inhibition of miR-21 RNA in human HeLa cells harboring miR-21 binding sequence i... 29993250
HCT-116 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HCT116 cells after 72 hrs by XTT assay 29993250
HCT-116 IC50 = 5900.0 nM 5.23 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 34060847
MIA PaCa-2 IC50 = 6700.0 nM 5.17 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by XTT assay 29993250
MIA PaCa-2 IC50 = 6700.0 nM 5.17 Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ... 34060847
A498 IC50 = 100000.0 nM 4.0 Antiproliferative activity against human A498 cells assessed as reduction in cel... 34060847

Literature References

PubMed DOI Target Context # Activities
29993250 10.1021/acs.jmedchem.7b01891 microRNA 21 13
29993250 10.1021/acs.jmedchem.7b01891 Unchecked 5
29993250 10.1021/acs.jmedchem.7b01891 A498 4
29993250 10.1021/acs.jmedchem.7b01891 HeLa 2
34060847 10.1021/acs.jmedchem.1c00154 Unchecked 2
29993250 10.1021/acs.jmedchem.7b01891 NIH3T3 2
29993250 10.1021/acs.jmedchem.7b01891 U-87 MG 1
29993250 10.1021/acs.jmedchem.7b01891 A 172 1
29993250 10.1021/acs.jmedchem.7b01891 MIA PaCa-2 1
29993250 10.1021/acs.jmedchem.7b01891 MCF7 1
29993250 10.1021/acs.jmedchem.7b01891 HCT-116 1
29993250 10.1021/acs.jmedchem.7b01891 Luciferin 4-monooxygenase 1
29993250 10.1021/acs.jmedchem.7b01891 SK-OV-3 1
29993250 10.1021/acs.jmedchem.7b01891 A549 1
34060847 10.1021/acs.jmedchem.1c00154 HCT-116 1
34060847 10.1021/acs.jmedchem.1c00154 A498 1
34060847 10.1021/acs.jmedchem.1c00154 MCF7 1
34060847 10.1021/acs.jmedchem.1c00154 A 172 1
34060847 10.1021/acs.jmedchem.1c00154 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine