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Compound Detail

CHEMBL1630113

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Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630113
Phase Preclinical
Structure Type MOL
InChI Key IBUAKKIEDFKTKJ-RVDMUPIBSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

606.1
MW (Da)
8.24
ALogP
7
HBA
3
HBD
115.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H25ClFN5O3
MW 606.06
Aromatic Rings 6
Heavy Atoms 44
NP-Likeness -1.38

Activity Summary

IC50 13 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.06 8.06 8.7 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.58 7.58 26.0 1
SK-BR-3
CHEMBL613834
 IC50 6.58 6.58 260.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.72 5.72 1900.0 1
CAL-27
CHEMBL1075408
 IC50 5.44 5.44 3600.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.41 5.41 3900.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.31 5.31 4900.0 1
A-431
CHEMBL614069
 IC50 5.28 5.28 5300.0 1
Insulin receptor
CHEMBL1981
 IC50 5.26 5.26 5500.0 1
HeLa
CHEMBL399
 IC50 5.19 5.19 6500.0 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 IC50 5.07 5.07 8500.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1
SK-OV-3
CHEMBL614925
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 8.7 nM 8.06 Inhibition of HER2 by flash plate based radioactive enzyme assay 21080629
Epidermal growth factor receptor IC50 = 26.0 nM 7.58 Inhibition of EGFR by flash plate based radioactive enzyme assay 21080629
SK-BR-3 IC50 = 260.0 nM 6.58 Cytotoxicity against human SKBR3 cells overexpressing HER2 by resazurin dye redu... 21080629
Cyclin-dependent kinase 2 IC50 = 1900.0 nM 5.72 Inhibition of CDK2 by flash plate based radioactive enzyme assay 21080629
CAL-27 IC50 = 3600.0 nM 5.44 Cytotoxicity against human CAL27 cells overexpressing EGFR by resazurin dye redu... 21080629
Platelet-derived growth factor receptor beta IC50 = 3900.0 nM 5.41 Inhibition of PDGFRbeta 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
A-431 IC50 = 5300.0 nM 5.28 Cytotoxicity against human A431 cells overexpressing EGFR by resazurin dye reduc... 21080629
Insulin receptor IC50 = 5500.0 nM 5.26 Inhibition of INSR by flash plate based radioactive enzyme assay 21080629
HeLa IC50 = 6500.0 nM 5.19 Cytotoxicity against human HeLa cells overexpressing HDAC by resazurin dye reduc... 21080629
Serine/threonine-protein kinase PLK1 IC50 = 8500.0 nM 5.07 Inhibition of PLK1 by flash plate based radioactive enzyme assay 21080629
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells overexpressing HDAC by resazurin dye reduc... 21080629
SK-OV-3 IC50 = 22000.0 nM 4.66 Cytotoxicity against human SKOV3 cells overexpressing HER2 by resazurin dye redu... 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 1 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 1
21080629 10.1021/jm100665z Histone deacetylase 8 1
21080629 10.1021/jm100665z Histone deacetylase 3 1
21080629 10.1021/jm100665z Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine