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Compound Detail

CHEMBL4066592

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COC(=O)Nc1noc2cc(-c3c(-c4ccccn4)n[nH]c3C)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066592
Phase Preclinical
Structure Type MOL
InChI Key DPEMJYBAOGGQLV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.77
ALogP
6
HBA
2
HBD
105.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5O3
MW 349.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 7.41 7.41 39.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 36200.0 ng.hr.mL-1 Mus musculus
CL 14.5 mL.min-1.kg-1 Mus musculus
Cmax 26248.75 nM Mus musculus
F 100.0 % Mus musculus
Fu 0.17 - Mus musculus
Tmax 1.0 hr Mus musculus
Vd 0.91 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 39.0 nM 7.41 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 7
28705644 10.1016/j.bmcl.2017.07.004 Unchecked 2
28705644 10.1016/j.bmcl.2017.07.004 Protein kinase C zeta type 1
28705644 10.1016/j.bmcl.2017.07.004 Interleukin-1 receptor-associated kinase 4 1
28705644 10.1016/j.bmcl.2017.07.004 Serine/threonine-protein kinase Chk1 1
28705644 10.1016/j.bmcl.2017.07.004 Calcium/calmodulin-dependent protein kinase type IV 1
28705644 10.1016/j.bmcl.2017.07.004 Calcium/calmodulin-dependent protein kinase type II subunit beta 1
28705644 10.1016/j.bmcl.2017.07.004 AMP-activated protein kinase, AMPK 1
28705644 10.1016/j.bmcl.2017.07.004 Aurora kinase A 1
28705644 10.1016/j.bmcl.2017.07.004 Serine/threonine-protein kinase Sgk1 1
28705644 10.1016/j.bmcl.2017.07.004 Ribosomal protein S6 kinase alpha-1 1
28705644 10.1016/j.bmcl.2017.07.004 Rho-associated protein kinase 2 1
28705644 10.1016/j.bmcl.2017.07.004 cGMP-dependent protein kinase 1 1
28705644 10.1016/j.bmcl.2017.07.004 No relevant target 1
28705644 10.1016/j.bmcl.2017.07.004 cAMP-dependent protein kinase catalytic subunit beta 1
28705644 10.1016/j.bmcl.2017.07.004 Ribosomal protein S6 kinase alpha-5 1
28705644 10.1016/j.bmcl.2017.07.004 RAC-beta serine/threonine-protein kinase 1
28705644 10.1016/j.bmcl.2017.07.004 RAC-alpha serine/threonine-protein kinase 1
28705644 10.1016/j.bmcl.2017.07.004 Plasma 1
28705644 10.1016/j.bmcl.2017.07.004 HepG2 1

Data from ChEMBL 36 via Core Engine