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Compound Detail

CHEMBL316041

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C/N=N\N(C)C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316041
Phase Preclinical
Structure Type MOL
InChI Key SQENJUQJJQSJMP-WAYWQWQTSA-N

Known Names

1,3-Dimethyl Acetyl Triazene(Dma)
27
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

115.1
MW (Da)
0.46
ALogP
3
HBA
0
HBD
45.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H9N3O
MW 115.14
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness -0.47

Activity Summary

IC50 27 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TE-671
CHEMBL615012
 IC50 5.16 5.16 7000.0 1
A-427
CHEMBL614515
 IC50 4.96 4.96 11000.0 1
Malme-3M
CHEMBL614021
 IC50 4.6 4.6 25000.0 1
NCI-H520
CHEMBL614099
 IC50 4.52 4.52 30000.0 1
LOX IMVI
CHEMBL614096
 IC50 4.52 4.52 30000.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37000.0 1
A 172
CHEMBL614512
 IC50 4.43 4.43 37000.0 1
SK-MEL-5
CHEMBL614922
 IC50 4.43 4.43 37000.0 1
HOS-TE85
CHEMBL614038
 IC50 4.4 4.4 40000.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.4 4.4 40000.0 1
WiDr
CHEMBL614647
 IC50 4.4 4.4 40000.0 1
NCI-H23
CHEMBL614997
 IC50 4.38 4.38 42000.0 1
U-251
CHEMBL615022
 IC50 4.38 4.38 42000.0 1
OVCAR-4
CHEMBL614051
 IC50 4.35 4.35 45000.0 1
A498
CHEMBL614516
 IC50 4.32 4.32 48000.0 1
NCI-H125
CHEMBL614159
 IC50 4.28 4.28 53000.0 1
NCI-H322M
CHEMBL614803
 IC50 4.26 4.26 55000.0 1
A549
CHEMBL392
 IC50 4.26 4.26 55000.0 1
A704
CHEMBL614567
 IC50 4.26 4.26 55000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.26 4.26 55000.0 1
DOD-1
CHEMBL614483
 IC50 4.22 4.22 60000.0 1
RPMI-7951
CHEMBL612447
 IC50 4.22 4.22 60000.0 1
A673
CHEMBL614517
 IC50 4.19 4.19 65000.0 1
NCI-H460
CHEMBL396
 IC50 4.12 4.12 75000.0 1
CCD 19Lu
CHEMBL614538
 IC50 4.11 4.11 77000.0 1
MAR BEL fibroblasts cell line
CHEMBL614653
 IC50 4.1 4.1 80000.0 1
NCI-H358
CHEMBL614135
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TE-671 IC50 = 7000.0 nM 5.16 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A-427 IC50 = 11000.0 nM 4.96 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
Malme-3M IC50 = 25000.0 nM 4.6 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H520 IC50 = 30000.0 nM 4.52 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
LOX IMVI IC50 = 30000.0 nM 4.52 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A 172 IC50 = 37000.0 nM 4.43 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
MCF7 IC50 = 37000.0 nM 4.43 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
SK-MEL-5 IC50 = 37000.0 nM 4.43 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI/ADR-RES IC50 = 40000.0 nM 4.4 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
WiDr IC50 = 40000.0 nM 4.4 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
HOS-TE85 IC50 = 40000.0 nM 4.4 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H23 IC50 = 42000.0 nM 4.38 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
U-251 IC50 = 42000.0 nM 4.38 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
OVCAR-4 IC50 = 45000.0 nM 4.35 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A498 IC50 = 48000.0 nM 4.32 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H125 IC50 = 53000.0 nM 4.28 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H322M IC50 = 55000.0 nM 4.26 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A549 IC50 = 55000.0 nM 4.26 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A704 IC50 = 55000.0 nM 4.26 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
OVCAR-3 IC50 = 55000.0 nM 4.26 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696

Literature References

PubMed DOI Target Context # Activities
2391696 10.1021/jm00171a036 A 172 1
2391696 10.1021/jm00171a036 MAR BEL fibroblasts cell line 1
2391696 10.1021/jm00171a036 A498 1
2391696 10.1021/jm00171a036 Malme-3M 1
2391696 10.1021/jm00171a036 RPMI-7951 1
2391696 10.1021/jm00171a036 SK-MEL-5 1
2391696 10.1021/jm00171a036 LOX IMVI 1
2391696 10.1021/jm00171a036 DOD-1 1
2391696 10.1021/jm00171a036 WiDr 1
2391696 10.1021/jm00171a036 NCI/ADR-RES 1
2391696 10.1021/jm00171a036 MCF7 1
2391696 10.1021/jm00171a036 NCI-H23 1
2391696 10.1021/jm00171a036 TE-671 1
2391696 10.1021/jm00171a036 U-251 1
2391696 10.1021/jm00171a036 A549 1
2391696 10.1021/jm00171a036 A-427 1
2391696 10.1021/jm00171a036 NCI-H520 1
2391696 10.1021/jm00171a036 NCI-H460 1
2391696 10.1021/jm00171a036 NCI-H358 1
2391696 10.1021/jm00171a036 NCI-H322M 1

Data from ChEMBL 36 via Core Engine