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Compound Detail

CHEMBL4095072

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Cc1n[nH]c(C)c1-c1ccc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095072
Phase Preclinical
Structure Type MOL
InChI Key SHJYUDRICHEQHX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.57
ALogP
5
HBA
3
HBD
92.9
PSA (Ų)
0.46
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 C24H27N7O
MW 429.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.64 6.64 230.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2550.0 ng.hr.mL-1 Mus musculus
Cmax 2141.88 nM Mus musculus
Tmax 3.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 230.0 nM 6.64 Inhibition of human recombinant BMP6-stimulated hepcidin mRNA expression in huma... 28705644
HepG2 IC50 = 230.0 nM 6.64 Inhibition of human recombinant BMP6-stimulated hepcidin mRNA expression in huma... 29079471

Literature References

PubMed DOI Target Context # Activities
29079471 10.1016/j.bmcl.2017.10.031 Tyrosine-protein kinase ABL1 7
28705644 10.1016/j.bmcl.2017.07.004 Tyrosine-protein kinase ABL1 7
28705644 10.1016/j.bmcl.2017.07.004 Unchecked 4
28705644 10.1016/j.bmcl.2017.07.004 Mus musculus 4
29079471 10.1016/j.bmcl.2017.10.031 Proto-oncogene tyrosine-protein kinase receptor Ret 4
28705644 10.1016/j.bmcl.2017.07.004 Proto-oncogene tyrosine-protein kinase receptor Ret 4
29079471 10.1016/j.bmcl.2017.10.031 Platelet-derived growth factor receptor alpha 3
28705644 10.1016/j.bmcl.2017.07.004 Epidermal growth factor receptor 3
29079471 10.1016/j.bmcl.2017.10.031 Epidermal growth factor receptor 3
28705644 10.1016/j.bmcl.2017.07.004 Platelet-derived growth factor receptor alpha 3
29079471 10.1016/j.bmcl.2017.10.031 Fibroblast growth factor receptor 3 3
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 3 3
28705644 10.1016/j.bmcl.2017.07.004 Fibroblast growth factor receptor 4 2
28705644 10.1016/j.bmcl.2017.07.004 cGMP-dependent protein kinase 1 2
28705644 10.1016/j.bmcl.2017.07.004 Receptor-type tyrosine-protein kinase FLT3 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 Fibroblast growth factor receptor 2 2
28705644 10.1016/j.bmcl.2017.07.004 Mitogen-activated protein kinase 14 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 Tyrosine-protein kinase Lyn 2

Data from ChEMBL 36 via Core Engine