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Compound Detail

CHEMBL4168859

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O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168859
Phase Preclinical
Structure Type MOL
InChI Key LGTKGILKEJZNRH-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.58
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.77
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 C17H15N3O
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.71

Activity Summary

IC50 5 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 4.8 4.8 15848.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.7 4.7 19952.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.6 4.6 25118.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.6 4.6 25118.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 4.5 4.5 31622.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 15848.93 nM 4.8 Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrat... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 19952.62 nM 4.7 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 25118.86 nM 4.6 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 25118.86 nM 4.6 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate pretreated for ... 29057057
Glycogen synthase kinase-3 beta IC50 = 31622.78 nM 4.5 Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization ... 29057057

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine