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Compound Detail

CHEMBL4088455

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Cc1[nH]nc(C2CC2)c1-c1ccc2c(NC(=O)C3CC3)noc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088455
Phase Preclinical
Structure Type MOL
InChI Key NNIPSXPEASPVHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.75
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O2
MW 322.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 290.0 nM 6.54 Inhibition of human recombinant BMP6-stimulated hepcidin mRNA expression in huma... 28705644

Literature References

PubMed DOI Target Context # Activities
28705644 10.1016/j.bmcl.2017.07.004 Tyrosine-protein kinase ABL1 7
28705644 10.1016/j.bmcl.2017.07.004 Proto-oncogene tyrosine-protein kinase receptor Ret 4
28705644 10.1016/j.bmcl.2017.07.004 Platelet-derived growth factor receptor alpha 3
28705644 10.1016/j.bmcl.2017.07.004 Epidermal growth factor receptor 3
28705644 10.1016/j.bmcl.2017.07.004 Unchecked 3
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 3 3
28705644 10.1016/j.bmcl.2017.07.004 Tyrosine-protein kinase Lyn 2
28705644 10.1016/j.bmcl.2017.07.004 cAMP-dependent protein kinase catalytic subunit beta 2
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 1 2
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 2 2
28705644 10.1016/j.bmcl.2017.07.004 Hepatocyte growth factor receptor 2
28705644 10.1016/j.bmcl.2017.07.004 Receptor-type tyrosine-protein kinase FLT3 2
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 4 2
28705644 10.1016/j.bmcl.2017.07.004 Mitogen-activated protein kinase 14 2
28705644 10.1016/j.bmcl.2017.07.004 Calcium/calmodulin-dependent protein kinase type II subunit beta 2
28705644 10.1016/j.bmcl.2017.07.004 Mast/stem cell growth factor receptor Kit 2
28705644 10.1016/j.bmcl.2017.07.004 Cyclin-dependent kinase 1/cyclin B1 2
28705644 10.1016/j.bmcl.2017.07.004 cGMP-dependent protein kinase 1 2
28705644 10.1016/j.bmcl.2017.07.004 Leucine-rich repeat serine/threonine-protein kinase 2 1
28705644 10.1016/j.bmcl.2017.07.004 Testis-specific serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine