Compound Detail

CHEMBL3112865

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1(C)CN(C(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3112865
Phase	Preclinical
Structure Type	MOL
InChI Key	SONKMXSQGHFTFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.4

MW (Da)

1.47

ALogP

HBA

HBD

78.5

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H24N4O3
MW	368.44
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.16

Activity Summary

IC50 10 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	7.77	7.66	17.0	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	7.68	7.615	21.0	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.56	6.56	278.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.27	5.27	5421.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.0	5.0	10000.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.4	4.4	40000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	17.0	nM	7.77	Inhibition of N-terminal ploy-His-tagged human PI3Kbeta expressed in baculovirus...	24387221
RAC-alpha serine/threonine-protein kinase	IC50	=	21.0	nM	7.68	Sandwich Immunoassay: This test is based on measurement of the expression of AKT...	-
RAC-alpha serine/threonine-protein kinase	IC50	=	21.0	nM	7.68	Sandwich Immunoassay: This test is based on measurement of the expression of AKT...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	28.0	nM	7.55	Inhibition of PI3Kbeta-mediated Akt phosphorylation at S473 in PTEN-deficient hu...	24387221
RAC-alpha serine/threonine-protein kinase	IC50	=	28.0	nM	7.55	Inhibitory Assay: This test is based on measuring the expression of the AKT prot...	-
RAC-alpha serine/threonine-protein kinase	IC50	=	28.0	nM	7.55	Inhibitory Assay: This test is based on measuring the expression of the AKT prot...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	278.0	nM	6.56	Inhibition of N-terminal ploy-His-tagged human PI3Kdelta expressed in baculoviru...	24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	5421.0	nM	5.27	Inhibition of N-terminal ploy-His-tagged human PI3Kalpha expressed in baculoviru...	24387221
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	10000.0	nM	5.0	Inhibition of C-terminal ploy-His-tagged human PI3Kgamma expressed in baculoviru...	24387221
Cytochrome P450 3A4	IC50	=	40000.0	nM	4.4	Inhibition of recombinant human CYP3A4	24387221

Literature References

PubMed	DOI	Target Context	# Activities
24387221	10.1021/jm401642q	Caco-2	2
24387221	10.1021/jm401642q	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
24387221	10.1021/jm401642q	Cytochrome P450 3A4	1
24387221	10.1021/jm401642q	Liver microsome	1
24387221	10.1021/jm401642q	ADMET	1
24387221	10.1021/jm401642q	No relevant target	1
24387221	10.1021/jm401642q	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
24387221	10.1021/jm401642q	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
24387221	10.1021/jm401642q	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine