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Compound Detail

CHEMBL4063674

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O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)c1ccc(OCCN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4063674
Phase Preclinical
Structure Type MOL
InChI Key BGIZKNVQQYKXLG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.90
ALogP
6
HBA
3
HBD
99.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4O4
MW 458.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.21

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6930.0 ng.hr.mL-1 Mus musculus
AUC 6930.0 ng.hr.mL-1 Mus musculus
AUC 890.0 ng.hr.mL-1 Mus musculus
Cmax 5757.66 nM Mus musculus
Cmax 5757.66 nM Mus musculus
Cmax 697.9 nM Mus musculus
Tmax 1.33 hr Mus musculus
Tmax 1.33 hr Mus musculus
Tmax 1.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 Inhibition of BMP6/hemojuvelin signalling pathway in human HepG2 cells assessed ... 28377056
HepG2 IC50 = 130.0 nM 6.89 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 Mus musculus 6
28377056 10.1016/j.bmcl.2017.03.056 Mus musculus 4
28377056 10.1016/j.bmcl.2017.03.056 Liver 1
28377056 10.1016/j.bmcl.2017.03.056 No relevant target 1
28377056 10.1016/j.bmcl.2017.03.056 Unchecked 1
28705644 10.1016/j.bmcl.2017.07.004 No relevant target 1
28705644 10.1016/j.bmcl.2017.07.004 Liver 1
28705644 10.1016/j.bmcl.2017.07.004 Unchecked 1
28705644 10.1016/j.bmcl.2017.07.004 HepG2 1

Data from ChEMBL 36 via Core Engine