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Compound Detail

CHEMBL260163

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O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260163
Phase Preclinical
Structure Type MOL
InChI Key RXQXACYMRVINQU-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
3.28
ALogP
3
HBA
3
HBD
78.0
PSA (Ų)
0.69
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 C17H15N3O2
MW 293.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 8.3 8.3 5.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.82 7.41 15.0 2
Glycogen synthase kinase-3 alpha
CHEMBL2850
 IC50 7.82 7.82 15.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 6.55 6.55 280.0 1
HepG2
CHEMBL395
 IC50 6.4 6.4 400.0 1
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.3 6.3 501.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 5.0 nM 8.3 Inhibitory concentration against cyclin-dependent kinase 2 12941333
Glycogen synthase kinase-3 alpha IC50 = 15.0 nM 7.82 Inhibitory concentration against glycogen synthase kinase-3 alpha 12941333
Glycogen synthase kinase-3 beta IC50 = 15.0 nM 7.82 Inhibition of recombinant GSK3-beta 18324764
Glycogen synthase kinase-3 beta IC50 = 100.0 nM 7.0 Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization ... 29057057
AP2-associated protein kinase 1 IC50 = 280.0 nM 6.55 Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit ret... 32184967
Unchecked IC50 = 400.0 nM 6.4 Inhibition of BMP6/hemojuvelin signalling pathway in human HepG2 cells assessed ... 28377056
HepG2 IC50 = 400.0 nM 6.4 Inhibition of human recombinant BMP6-stimulated hepcidin mRNA expression in huma... 28705644
Serine/threonine-protein kinase pim-1 IC50 = 501.19 nM 6.3 Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrat... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 25118.86 nM 4.6 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for ... 29057057

Literature References

PubMed DOI Target Context # Activities
12941333 10.1016/s0960-894x(03)00646-2 Glycogen synthase kinase-3 alpha 1
12941333 10.1016/s0960-894x(03)00646-2 Cyclin-dependent kinase 2 1
18324764 10.1021/jm7009765 Glycogen synthase kinase-3 beta 1
28377056 10.1016/j.bmcl.2017.03.056 Unchecked 1
28705644 10.1016/j.bmcl.2017.07.004 HepG2 1
29057057 10.1021/acsmedchemlett.7b00296 Serine/threonine-protein kinase pim-1 1
29057057 10.1021/acsmedchemlett.7b00296 Glycogen synthase kinase-3 beta 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29057057 10.1021/acsmedchemlett.7b00296 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
32184967 10.1021/acsmedchemlett.9b00399 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine