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Compound Detail

CHEMBL572026

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COc1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccc(OC)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572026
Phase Preclinical
Structure Type MOL
InChI Key BSJOXNWUKCQKLX-LQKURTRISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.16
ALogP
5
HBA
2
HBD
88.6
PSA (Ų)
0.28
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 C27H22N4O3
MW 450.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.77

Activity Summary

IC50 3 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.45 4.45 35140.0 1
MCF7
CHEMBL387
 IC50 4.15 4.15 71410.0 1
UACC-62
CHEMBL614610
 IC50 4.04 4.04 91440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 35140.0 nM 4.45 Antitumor activity against human NCI-H460 cells by SRB colorimetric assay 21944971
MCF7 IC50 = 71410.0 nM 4.15 Antitumor activity against human MCF7 cells by SRB colorimetric assay 21944971
UACC-62 IC50 = 91440.0 nM 4.04 Antitumor activity against human UACC62 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