Compound Detail

CHEMBL4061855

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CC(=O)N1C[C@@H](C)N(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)[C@@H](C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061855
Phase	Preclinical
Structure Type	MOL
InChI Key	JHCGWQGKIHGVDU-KDURUIRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

514.6

MW (Da)

3.64

ALogP

HBA

HBD

106.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H34N8O2
MW	514.63
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.07

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.89	8.23	1.3	4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.89	8.89	1.3	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL2216745	IC50	8.4	8.4	4.0	1
B-cell CHEMBL614701	IC50	8.24	8.24	5.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.24	7.24	57.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.1	6.1	795.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	267607.6	ng.hr.mL-1	Mus musculus
Cmax	55000.0	nM	Mus musculus
Fu	0.134	-	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1.3	nM	8.89	Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1.3	nM	8.89	Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	3.0	nM	8.52	ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	4.0	nM	8.4	Inhibition of PI3Kdelta in mouse spleen assessed suppression of CD86	28108251
B-cell	IC50	=	5.8	nM	8.24	Antiproliferative activity against human B cells after 72 hrs by [3H]thymidine i...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	13.0	nM	7.89	Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 exp...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	24.0	nM	7.62	Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression ...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	57.0	nM	7.24	Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate incubated fo...	28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	795.0	nM	6.1	Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate incubated for...	28108251

Literature References

PubMed	DOI	Target Context	# Activities
28108251	10.1016/j.bmcl.2017.01.016	Mus musculus	13
28108251	10.1016/j.bmcl.2017.01.016	Unchecked	10
28108251	10.1016/j.bmcl.2017.01.016	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	4
28108251	10.1016/j.bmcl.2017.01.016	B-cell	1
28108251	10.1016/j.bmcl.2017.01.016	Liver	1
28108251	10.1016/j.bmcl.2017.01.016	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
28108251	10.1016/j.bmcl.2017.01.016	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
28108251	10.1016/j.bmcl.2017.01.016	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
28108251	10.1016/j.bmcl.2017.01.016	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine