Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL569115

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3cccc([N+](=O)[O-])c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL569115
Phase Preclinical
Structure Type MOL
InChI Key XMIZKHFIRFAOMF-LQKURTRISA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

478.5
MW (Da)
5.12
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N6O3
MW 478.51
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 7.4
EC50 1 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
786-0
CHEMBL613102
 IC50 7.4 7.4 40.0 1
OVCAR
CHEMBL614212
 IC50 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 6.62 6.62 240.0 1
MCF7
CHEMBL387
 IC50 6.2 6.2 630.0 1
UACC-62
CHEMBL614610
 IC50 5.87 5.87 1340.0 1
NCI-H460
CHEMBL396
 IC50 5.68 5.68 2110.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.38 5.38 4180.0 1
HT-29
CHEMBL384
 IC50 5.01 5.01 9800.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.13 4.13 73200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
786-0 IC50 = 40.0 nM 7.4 Antitumor activity against human 786-0 cells by SRB colorimetric assay 21944971
OVCAR IC50 = 190.0 nM 6.72 Antitumor activity against human OVCAR cells by SRB colorimetric assay 21944971
K562 IC50 = 240.0 nM 6.62 Antitumor activity against human K562 cells by SRB colorimetric assay 21944971
MCF7 IC50 = 630.0 nM 6.2 Antitumor activity against human MCF7 cells by SRB colorimetric assay 21944971
UACC-62 IC50 = 1340.0 nM 5.87 Antitumor activity against human UACC62 cells by SRB colorimetric assay 21944971
NCI-H460 IC50 = 2110.0 nM 5.68 Antitumor activity against human NCI-H460 cells by SRB colorimetric assay 21944971
NON-PROTEIN TARGET IC50 = 4180.0 nM 5.38 Antitumor activity against human PCO3 cells by SRB colorimetric assay 21944971
HT-29 IC50 = 9800.0 nM 5.01 Antitumor activity against human HT-29 cells by SRB colorimetric assay 21944971
Human alphaherpesvirus 1 EC50 = 73200.0 nM 4.13 Antiviral activity against HSV1 infected in african green monkey Vero cells by S... 19647908

Literature References

PubMed DOI Target Context # Activities
21944971 10.1016/j.bmc.2011.08.059 NON-PROTEIN TARGET 4
19647908 10.1016/j.ejmech.2009.07.005 Unchecked 2
21944971 10.1016/j.bmc.2011.08.059 Mus musculus 2
19647908 10.1016/j.ejmech.2009.07.005 Vero 1
19647908 10.1016/j.ejmech.2009.07.005 Enterovirus C 1
19647908 10.1016/j.ejmech.2009.07.005 Human alphaherpesvirus 1 1
21944971 10.1016/j.bmc.2011.08.059 UACC-62 1
21944971 10.1016/j.bmc.2011.08.059 OVCAR 1
21944971 10.1016/j.bmc.2011.08.059 K562 1
21944971 10.1016/j.bmc.2011.08.059 NCI-H460 1
21944971 10.1016/j.bmc.2011.08.059 MCF7 1
21944971 10.1016/j.bmc.2011.08.059 HT-29 1
21944971 10.1016/j.bmc.2011.08.059 786-0 1

Data from ChEMBL 36 via Core Engine