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Compound Detail

CHEMBL1630110

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O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630110
Phase Preclinical
Structure Type MOL
InChI Key QAQXTNHOYJTPGB-AWNIVKPZSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

541.0
MW (Da)
6.93
ALogP
6
HBA
3
HBD
96.4
PSA (Ų)
0.11
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 C30H22ClFN4O3
MW 540.98
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.07

Activity Summary

IC50 16 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.92 7.92 12.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.75 7.75 18.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.64 6.64 230.0 1
CAL-27
CHEMBL1075408
 IC50 6.55 6.55 280.0 1
SK-BR-3
CHEMBL613834
 IC50 6.48 6.48 330.0 1
A-431
CHEMBL614069
 IC50 6.29 6.29 510.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.19 6.19 650.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.07 6.07 850.0 1
HeLa
CHEMBL399
 IC50 6.04 6.04 920.0 1
A549
CHEMBL392
 IC50 5.96 5.96 1100.0 1
SK-OV-3
CHEMBL614925
 IC50 5.92 5.92 1200.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.64 5.64 2300.0 1
Insulin receptor
CHEMBL1981
 IC50 5.43 5.43 3700.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.31 5.31 4900.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.04 5.04 9100.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.51 4.51 31000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 12.0 nM 7.92 Inhibition of HER2 by flash plate based radioactive enzyme assay 21080629
Epidermal growth factor receptor IC50 = 18.0 nM 7.75 Inhibition of EGFR 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
CAL-27 IC50 = 280.0 nM 6.55 Cytotoxicity against human CAL27 cells overexpressing EGFR by resazurin dye redu... 21080629
SK-BR-3 IC50 = 330.0 nM 6.48 Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye redu... 21080629
A-431 IC50 = 510.0 nM 6.29 Cytotoxicity against human A431 cells overexpressing EGFR by resazurin dye reduc... 21080629
Histone deacetylase 1 IC50 = 650.0 nM 6.19 Inhibition of human recombinant HDAC1 expressed in HEK293 cells 21080629
Cyclin-dependent kinase 2 IC50 = 850.0 nM 6.07 Inhibition of CDK2 by flash plate based radioactive enzyme assay 21080629
HeLa IC50 = 920.0 nM 6.04 Cytotoxicity against human HeLa cells overexpressing HDAC by resazurin dye reduc... 21080629
A549 IC50 = 1100.0 nM 5.96 Cytotoxicity against human A549 cells overexpressing HDAC by resazurin dye reduc... 21080629
SK-OV-3 IC50 = 1200.0 nM 5.92 Cytotoxicity against human SKOV3 cells overexpressing HER2 by resazurin dye redu... 21080629
Platelet-derived growth factor receptor beta IC50 = 2300.0 nM 5.64 Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay 21080629
Insulin receptor IC50 = 3700.0 nM 5.43 Inhibition of INSR by flash plate based radioactive enzyme assay 21080629
Tyrosine-protein kinase ABL1 IC50 = 4900.0 nM 5.31 Inhibition of ABL1 by flash plate based radioactive enzyme assay 21080629
Serine/threonine-protein kinase PLK1 IC50 = 9100.0 nM 5.04 Inhibition of PLK1 by flash plate based radioactive enzyme assay 21080629
Histone deacetylase 8 IC50 = 31000.0 nM 4.51 Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells 21080629

Literature References

PubMed DOI Target Context # Activities
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 Histone deacetylase 3 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 8 1
21080629 10.1021/jm100665z Histone deacetylase 6 1
21080629 10.1021/jm100665z Histone deacetylase 1 1
21080629 10.1021/jm100665z Histone deacetylase 1

Data from ChEMBL 36 via Core Engine