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Compound Detail

CHEMBL87769

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

Basic Information

ChEMBL ID CHEMBL87769
Phase Preclinical
Structure Type MOL
InChI Key CJLYVUNRUJYSGI-HJWRWDBZSA-N
27
Targets
27
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

178.6
MW (Da)
0.86
ALogP
3
HBA
1
HBD
57.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H11ClN4O
MW 178.62
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness -0.64

Activity Summary

IC50 27 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LOX IMVI
CHEMBL614096
 IC50 5.0 5.0 10000.0 1
SK-MEL-5
CHEMBL614922
 IC50 4.89 4.89 13000.0 1
NCI-H520
CHEMBL614099
 IC50 4.89 4.89 13000.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14000.0 1
WiDr
CHEMBL614647
 IC50 4.85 4.85 14000.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.77 4.77 17000.0 1
NCI-H23
CHEMBL614997
 IC50 4.75 4.75 18000.0 1
RPMI-7951
CHEMBL612447
 IC50 4.75 4.75 18000.0 1
A-427
CHEMBL614515
 IC50 4.75 4.75 18000.0 1
OVCAR-4
CHEMBL614051
 IC50 4.7 4.7 20000.0 1
A498
CHEMBL614516
 IC50 4.7 4.7 20000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.7 4.7 20000.0 1
DOD-1
CHEMBL614483
 IC50 4.68 4.68 21000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
HOS-TE85
CHEMBL614038
 IC50 4.58 4.58 26000.0 1
A 172
CHEMBL614512
 IC50 4.57 4.57 27000.0 1
Malme-3M
CHEMBL614021
 IC50 4.55 4.55 28000.0 1
U-251
CHEMBL615022
 IC50 4.52 4.52 30000.0 1
A673
CHEMBL614517
 IC50 4.46 4.46 35000.0 1
A704
CHEMBL614567
 IC50 4.46 4.46 35000.0 1
NCI-H322M
CHEMBL614803
 IC50 4.43 4.43 37000.0 1
NCI-H125
CHEMBL614159
 IC50 4.35 4.35 45000.0 1
MAR BEL fibroblasts cell line
CHEMBL614653
 IC50 4.33 4.33 47000.0 1
TE-671
CHEMBL615012
 IC50 4.26 4.26 55000.0 1
NCI-H358
CHEMBL614135
 IC50 4.22 4.22 60000.0 1
CCD 19Lu
CHEMBL614538
 IC50 4.22 4.22 60000.0 1
NCI-H460
CHEMBL396
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LOX IMVI IC50 = 10000.0 nM 5.0 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H520 IC50 = 13000.0 nM 4.89 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
SK-MEL-5 IC50 = 13000.0 nM 4.89 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
MCF7 IC50 = 14000.0 nM 4.85 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
WiDr IC50 = 14000.0 nM 4.85 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI/ADR-RES IC50 = 17000.0 nM 4.77 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
NCI-H23 IC50 = 18000.0 nM 4.75 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A-427 IC50 = 18000.0 nM 4.75 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
RPMI-7951 IC50 = 18000.0 nM 4.75 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A498 IC50 = 20000.0 nM 4.7 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
OVCAR-3 IC50 = 20000.0 nM 4.7 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
OVCAR-4 IC50 = 20000.0 nM 4.7 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
DOD-1 IC50 = 21000.0 nM 4.68 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A549 IC50 = 26000.0 nM 4.58 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
HOS-TE85 IC50 = 26000.0 nM 4.58 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A 172 IC50 = 27000.0 nM 4.57 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
Malme-3M IC50 = 28000.0 nM 4.55 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
U-251 IC50 = 30000.0 nM 4.52 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A704 IC50 = 35000.0 nM 4.46 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696
A673 IC50 = 35000.0 nM 4.46 Evaluated for the inhibitory concentration required to cause growth inhibition o... 2391696

Literature References

PubMed DOI Target Context # Activities
2391696 10.1021/jm00171a036 Unchecked 6
2391696 10.1021/jm00171a036 P388 3
2391696 10.1021/jm00171a036 MX1 3
2391696 10.1021/jm00171a036 A 172 1
2391696 10.1021/jm00171a036 Malme-3M 1
2391696 10.1021/jm00171a036 RPMI-7951 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