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Compound Detail

CHEMBL570059

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O=C(N/N=C/c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570059
Phase Preclinical
Structure Type MOL
InChI Key RDTBRAXGCYZQMR-CVKSISIWSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
4.85
ALogP
4
HBA
3
HBD
90.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18N4O2
MW 406.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 5.9
EC50 1 meas. best 5.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus C
CHEMBL612462
 EC50 5.99 5.99 1030.0 1
OVCAR
CHEMBL614212
 IC50 5.9 5.9 1260.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.65 5.65 2250.0 1
UACC-62
CHEMBL614610
 IC50 5.5 5.5 3180.0 1
HT-29
CHEMBL384
 IC50 5.37 5.37 4320.0 1
K562
CHEMBL385
 IC50 5.37 5.37 4310.0 1
786-0
CHEMBL613102
 IC50 5.37 5.37 4320.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 8940.0 1
NCI-H460
CHEMBL396
 IC50 4.7 4.7 19830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus C EC50 = 1030.0 nM 5.99 Antiviral activity against Poliovirus infected in african green monkey Vero cell... 19647908
OVCAR IC50 = 1260.0 nM 5.9 Antitumor activity against human OVCAR cells by SRB colorimetric assay 21944971
NON-PROTEIN TARGET IC50 = 2250.0 nM 5.65 Antitumor activity against human PCO3 cells by SRB colorimetric assay 21944971
UACC-62 IC50 = 3180.0 nM 5.5 Antitumor activity against human UACC62 cells by SRB colorimetric assay 21944971
K562 IC50 = 4310.0 nM 5.37 Antitumor activity against human K562 cells by SRB colorimetric assay 21944971
HT-29 IC50 = 4320.0 nM 5.37 Antitumor activity against human HT-29 cells by SRB colorimetric assay 21944971
786-0 IC50 = 4320.0 nM 5.37 Antitumor activity against human 786-0 cells by SRB colorimetric assay 21944971
MCF7 IC50 = 8940.0 nM 5.05 Antitumor activity against human MCF7 cells by SRB colorimetric assay 21944971
NCI-H460 IC50 = 19830.0 nM 4.7 Antitumor activity against human NCI-H460 cells by SRB colorimetric assay 21944971

Literature References

PubMed DOI Target Context # Activities
19647908 10.1016/j.ejmech.2009.07.005 Unchecked 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 NON-PROTEIN TARGET 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