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Compound Detail

CHEMBL3092314

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CCN(CC)CCCNC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092314
Phase Preclinical
Structure Type MOL
InChI Key IWDBZVDOUJFIND-SFHVURJKSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

531.0
MW (Da)
5.19
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32ClFN6O3
MW 531.03
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 8.1 8.1 8.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.5 6.505 32.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.11 7.11 78.0 1
A-431
CHEMBL614069
 IC50 6.71 6.71 196.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 6.46 6.46 347.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.25 6.25 566.0 1
NCI-H1975
CHEMBL614348
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-4 IC50 = 8.0 nM 8.1 Inhibition of recombinant ErbB4 (unknown origin) using poly (Glu, Tyr) 4:1 as su... 24183742
Epidermal growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expressio... 24183742
Receptor tyrosine-protein kinase erbB-2 IC50 = 78.0 nM 7.11 Inhibition of ErbB2 (unknown origin) expressed in baculovirus expression system ... 24183742
A-431 IC50 = 196.0 nM 6.71 Antiproliferative activity against human A431 cells after 72 hrs by SRB assay 24183742
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 347.0 nM 6.46 Inhibition of recombinant RET (unknown origin) using poly (Glu, Tyr) 4:1 as subs... 24183742
Tyrosine-protein kinase ABL1 IC50 = 566.0 nM 6.25 Inhibition of recombinant ABL (unknown origin) using poly (Glu, Tyr) 4:1 as subs... 24183742
Epidermal growth factor receptor IC50 = 3058.0 nM 5.51 Inhibition of EGFR T790M/L858M double mutant (unknown origin) expressed in bacul... 24183742
NCI-H1975 IC50 = 4300.0 nM 5.37 Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M m... 24183742

Literature References

PubMed DOI Target Context # Activities
24183742 10.1016/j.bmc.2013.09.049 Epidermal growth factor receptor 6
24183742 10.1016/j.bmc.2013.09.049 Fibroblast growth factor receptor 1 1
24183742 10.1016/j.bmc.2013.09.049 Insulin-like growth factor 1 receptor 1
24183742 10.1016/j.bmc.2013.09.049 Ephrin type-A receptor 2 1
24183742 10.1016/j.bmc.2013.09.049 Platelet-derived growth factor receptor beta 1
24183742 10.1016/j.bmc.2013.09.049 Platelet-derived growth factor receptor alpha 1
24183742 10.1016/j.bmc.2013.09.049 Mast/stem cell growth factor receptor Kit 1
24183742 10.1016/j.bmc.2013.09.049 Vascular endothelial growth factor receptor 2 1
24183742 10.1016/j.bmc.2013.09.049 Vascular endothelial growth factor receptor 1 1
24183742 10.1016/j.bmc.2013.09.049 Tyrosine-protein kinase ABL1 1
24183742 10.1016/j.bmc.2013.09.049 Macrophage-stimulating protein receptor 1
24183742 10.1016/j.bmc.2013.09.049 Proto-oncogene tyrosine-protein kinase receptor Ret 1
24183742 10.1016/j.bmc.2013.09.049 Receptor tyrosine-protein kinase erbB-4 1
24183742 10.1016/j.bmc.2013.09.049 Receptor tyrosine-protein kinase erbB-2 1
24183742 10.1016/j.bmc.2013.09.049 NCI-H1975 1
24183742 10.1016/j.bmc.2013.09.049 A-431 1

Data from ChEMBL 36 via Core Engine