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Compound Detail

CHEMBL1630107

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O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630107
Phase Preclinical
Structure Type MOL
InChI Key QIGGJMQSVPHSJB-YRNVUSSQSA-N
19
Targets
20
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

530.9
MW (Da)
6.52
ALogP
7
HBA
3
HBD
109.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20ClFN4O4
MW 530.94
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.30

Activity Summary

IC50 19 meas. best 8.6
EC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.6 8.6 2.5 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.39 8.39 4.1 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.64 6.64 230.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.36 6.36 440.0 1
SK-BR-3
CHEMBL613834
 IC50 6.29 6.29 510.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.21 6.21 610.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.2 6.2 630.0 1
CAL-27
CHEMBL1075408
 IC50 6.09 6.09 820.0 1
A-431
CHEMBL614069
 IC50 5.72 5.72 1900.0 1
SK-OV-3
CHEMBL614925
 IC50 5.68 5.68 2100.0 1
HeLa
CHEMBL399
 IC50 5.5 5.5 3200.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.48 5.48 3300.0 1
Unchecked
CHEMBL612545
 EC50 5.44 5.44 3650.0 1
A549
CHEMBL392
 IC50 5.41 5.41 3900.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.2 5.2 6300.0 1
Insulin receptor
CHEMBL1981
 IC50 5.13 5.13 7340.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.11 5.11 7700.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.96 4.96 11000.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.5 nM 8.6 Inhibition of EGFR by flash plate based radioactive enzyme assay 21080629
Receptor tyrosine-protein kinase erbB-2 IC50 = 4.1 nM 8.39 Inhibition of HER2 by flash plate based radioactive enzyme assay 21080629
Histone deacetylase 6 IC50 = 230.0 nM 6.64 Inhibition of human recombinant HDAC6 expressed in HEK293 cells 21080629
Cyclin-dependent kinase 2 IC50 = 440.0 nM 6.36 Inhibition of CDK2 by flash plate based radioactive enzyme assay 21080629
SK-BR-3 IC50 = 510.0 nM 6.29 Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye redu... 21080629
Histone deacetylase 1 IC50 = 610.0 nM 6.21 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 21080629
Histone deacetylase IC50 = 630.0 nM 6.2 Inhibition of HDAC in human HeLa cell nuclear extracts 21080629
CAL-27 IC50 = 820.0 nM 6.09 Cytotoxicity against human CAL27 cells overexpressing EGFR by resazurin dye redu... 21080629
A-431 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A431 cells overexpressing EGFR by resazurin dye reduc... 21080629
SK-OV-3 IC50 = 2100.0 nM 5.68 Cytotoxicity against human SKOV3 cells overexpressing HER2 by resazurin dye redu... 21080629
HeLa IC50 = 3200.0 nM 5.5 Cytotoxicity against human HeLa cells overexpressing HDAC by resazurin dye reduc... 21080629
Platelet-derived growth factor receptor beta IC50 = 3300.0 nM 5.48 Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay 21080629
Unchecked EC50 = 3650.0 nM 5.44 Inhibition of HDAC assessed as histone H3K'9+14 acetylation levels by cell based... 21080629
A549 IC50 = 3900.0 nM 5.41 Cytotoxicity against human A549 cells overexpressing HDAC by resazurin dye reduc... 21080629
Histone deacetylase 3 IC50 = 6300.0 nM 5.2 Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpr... 21080629
Insulin receptor IC50 = 7340.0 nM 5.13 Inhibition of INSR by flash plate based radioactive enzyme assay 21080629
Tyrosine-protein kinase ABL1 IC50 = 7700.0 nM 5.11 Inhibition of ABL1 by flash plate based radioactive enzyme assay 21080629
Histone deacetylase 8 IC50 = 11000.0 nM 4.96 Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells 21080629
Serine/threonine-protein kinase PLK1 IC50 = 12000.0 nM 4.92 Inhibition of PLK1 by flash plate based radioactive enzyme assay 21080629

Literature References

PubMed DOI Target Context # Activities
21080629 10.1021/jm100665z Unchecked 2
21080629 10.1021/jm100665z Epidermal growth factor receptor 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 Histone deacetylase 1
21080629 10.1021/jm100665z Histone deacetylase 8 1
21080629 10.1021/jm100665z Histone deacetylase 6 1
21080629 10.1021/jm100665z Histone deacetylase 1 1
21080629 10.1021/jm100665z Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine