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Compound Detail

CHEMBL572024

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O=C(N/N=C/c1ccccc1Cl)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572024
Phase Preclinical
Structure Type MOL
InChI Key OCDLVCXHMWNYPO-MZJWZYIUSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
5.51
ALogP
4
HBA
3
HBD
90.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17ClN4O2
MW 440.89
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 5.81
EC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UACC-62
CHEMBL614610
 IC50 5.81 5.81 1560.0 1
K562
CHEMBL385
 IC50 5.78 5.78 1650.0 1
HT-29
CHEMBL384
 IC50 5.77 5.77 1710.0 1
OVCAR
CHEMBL614212
 IC50 5.74 5.74 1830.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.69 5.69 2030.0 1
NCI-H460
CHEMBL396
 IC50 5.66 5.66 2180.0 1
786-0
CHEMBL613102
 IC50 5.49 5.49 3220.0 1
MCF7
CHEMBL387
 IC50 5.15 5.15 7010.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.38 4.38 41200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UACC-62 IC50 = 1560.0 nM 5.81 Antitumor activity against human UACC62 cells by SRB colorimetric assay 21944971
K562 IC50 = 1650.0 nM 5.78 Antitumor activity against human K562 cells by SRB colorimetric assay 21944971
HT-29 IC50 = 1710.0 nM 5.77 Antitumor activity against human HT-29 cells by SRB colorimetric assay 21944971
OVCAR IC50 = 1830.0 nM 5.74 Antitumor activity against human OVCAR cells by SRB colorimetric assay 21944971
NON-PROTEIN TARGET IC50 = 2030.0 nM 5.69 Antitumor activity against human PCO3 cells by SRB colorimetric assay 21944971
NCI-H460 IC50 = 2180.0 nM 5.66 Antitumor activity against human NCI-H460 cells by SRB colorimetric assay 21944971
786-0 IC50 = 3220.0 nM 5.49 Antitumor activity against human 786-0 cells by SRB colorimetric assay 21944971
MCF7 IC50 = 7010.0 nM 5.15 Antitumor activity against human MCF7 cells by SRB colorimetric assay 21944971
Human alphaherpesvirus 1 EC50 = 41200.0 nM 4.38 Antiviral activity against HSV1 infected in african green monkey Vero cells by S... 19647908

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