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Compound Detail

CHEMBL4172211

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O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172211
Phase Preclinical
Structure Type MOL
InChI Key UCESDNAOCAZCCC-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
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 -1.32

Activity Summary

IC50 5 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.5 6.5 316.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.2 6.2 631.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.2 5.2 6309.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 316.23 nM 6.5 Inhibition of PIM1 (unknown origin) using TAMRA-ERMRPRKRQGSVRRRV-NH2 as substrat... 29057057
Glycogen synthase kinase-3 beta IC50 = 630.96 nM 6.2 Inhibition of GSK3beta (unknown origin) after 1 hr by fluorescence polarization ... 29057057
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6309.57 nM 5.2 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 beta isoform IC50 = 25118.86 nM 4.6 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate pretreated for 1... 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