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Compound Detail

CHEMBL1630118

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O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630118
Phase Preclinical
Structure Type MOL
InChI Key DNZYOZKYEXTOPJ-UHFFFAOYSA-N
18
Targets
18
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

521.0
MW (Da)
6.59
ALogP
7
HBA
3
HBD
96.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18ClFN4O3S
MW 520.97
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.51

Activity Summary

IC50 18 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.66 8.66 2.2 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.46 8.46 3.5 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.3 7.3 50.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.7 6.7 200.0 1
SK-BR-3
CHEMBL613834
 IC50 6.38 6.38 420.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.37 6.37 430.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.25 6.25 560.0 1
CAL-27
CHEMBL1075408
 IC50 6.19 6.19 650.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.03 6.03 940.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.01 6.01 980.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.77 5.77 1700.0 1
Insulin receptor
CHEMBL1981
 IC50 5.77 5.77 1700.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.75 5.75 1800.0 1
A-431
CHEMBL614069
 IC50 5.72 5.72 1900.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.54 5.54 2900.0 1
HeLa
CHEMBL399
 IC50 5.54 5.54 2900.0 1
SK-OV-3
CHEMBL614925
 IC50 5.51 5.51 3100.0 1
A549
CHEMBL392
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of EGFR by flash plate based radioactive enzyme assay 21080629
Receptor tyrosine-protein kinase erbB-2 IC50 = 3.5 nM 8.46 Inhibition of HER2 by flash plate based radioactive enzyme assay 21080629
Histone deacetylase 6 IC50 = 50.0 nM 7.3 Inhibition of human recombinant HDAC6 expressed in HEK293 cells 21080629
Cyclin-dependent kinase 2 IC50 = 200.0 nM 6.7 Inhibition of CDK2 by flash plate based radioactive enzyme assay 21080629
SK-BR-3 IC50 = 420.0 nM 6.38 Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye redu... 21080629
Histone deacetylase IC50 = 430.0 nM 6.37 Inhibition of HDAC in human HeLa cell nuclear extracts 21080629
Histone deacetylase 3 IC50 = 560.0 nM 6.25 Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpr... 21080629
CAL-27 IC50 = 650.0 nM 6.19 Cytotoxicity against human CAL27 cells overexpressing EGFR by resazurin dye redu... 21080629
Histone deacetylase 1 IC50 = 940.0 nM 6.03 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 21080629
Histone deacetylase 8 IC50 = 980.0 nM 6.01 Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells 21080629
Insulin receptor IC50 = 1700.0 nM 5.77 Inhibition of INSR by flash plate based radioactive enzyme assay 21080629
Tyrosine-protein kinase ABL1 IC50 = 1700.0 nM 5.77 Inhibition of ABL1 by flash plate based radioactive enzyme assay 21080629
Platelet-derived growth factor receptor beta IC50 = 1800.0 nM 5.75 Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay 21080629
A-431 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A431 cells overexpressing EGFR by resazurin dye reduc... 21080629
Serine/threonine-protein kinase PLK1 IC50 = 2900.0 nM 5.54 Inhibition of PLK1 by flash plate based radioactive enzyme assay 21080629
HeLa IC50 = 2900.0 nM 5.54 Cytotoxicity against human HeLa cells overexpressing HDAC by resazurin dye reduc... 21080629
SK-OV-3 IC50 = 3100.0 nM 5.51 Cytotoxicity against human SKOV3 cells overexpressing HER2 by resazurin dye redu... 21080629
A549 IC50 = 3400.0 nM 5.47 Cytotoxicity against human A549 cells overexpressing HDAC by resazurin dye reduc... 21080629

Literature References

PubMed DOI Target Context # Activities
21080629 10.1021/jm100665z Histone deacetylase 3 2
21080629 10.1021/jm100665z Histone deacetylase 8 2
21080629 10.1021/jm100665z Histone deacetylase 2
21080629 10.1021/jm100665z Unchecked 2
21080629 10.1021/jm100665z Insulin receptor 1
21080629 10.1021/jm100665z SK-OV-3 1
21080629 10.1021/jm100665z SK-BR-3 1
21080629 10.1021/jm100665z CAL-27 1
21080629 10.1021/jm100665z A-431 1
21080629 10.1021/jm100665z HeLa 1
21080629 10.1021/jm100665z A549 1
21080629 10.1021/jm100665z Serine/threonine-protein kinase PLK1 1
21080629 10.1021/jm100665z Cyclin-dependent kinase 2 1
21080629 10.1021/jm100665z Tyrosine-protein kinase ABL1 1
21080629 10.1021/jm100665z Platelet-derived growth factor receptor beta 1
21080629 10.1021/jm100665z Receptor tyrosine-protein kinase erbB-2 1
21080629 10.1021/jm100665z Epidermal growth factor receptor 1
21080629 10.1021/jm100665z Histone deacetylase 6 1
21080629 10.1021/jm100665z Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine