Compound Detail

CHEMBL3410672

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C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410672
Phase	Preclinical
Structure Type	MOL
InChI Key	JWGVUDPAMQEIJU-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

517.7

MW (Da)

2.21

ALogP

HBA

HBD

116.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.82	8.82	1.5	1
Unchecked CHEMBL612545	IC50	8.24	7.815	5.8	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.04	6.04	912.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.26	5.26	5495.4	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.2	5.2	6309.6	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.03	5.03	9332.5	1

Parameter	Value	Units	Species
CL	8.0	mL.min-1.kg-1	Mus musculus
CL	16.0	mL.min-1.kg-1	Canis lupus familiaris
F	61.0	%	Mus musculus
F	73.0	%	Canis lupus familiaris
Fu	0.29	-	Mus musculus
Fu	0.26	-	Rattus norvegicus
Fu	0.67	-	Canis lupus familiaris
Fu	0.41	-	Homo sapiens
T1/2	0.9	hr	Mus musculus
T1/2	1.9	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	1.514	nM	8.82	Inhibition of recombinant truncated FLAG-tagged mTOR (1362 to 2549 aa) (unknown ...	25643210
Unchecked	IC50	=	5.754	nM	8.24	Inhibition of mTORC2-mediated AKT phosphorylation at Ser473 residue in human MDA...	25643210
Unchecked	IC50	=	40.74	nM	7.39	Inhibition of mTORC1-mediated S6 phosphorylation at Ser235/236 residue in human ...	25643210
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	912.01	nM	6.04	Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as ...	25643210
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5495.41	nM	5.26	Inhibition of recombinant PI3Kbeta (unknown origin) using biotinylated PIP2 as s...	25643210
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6309.57	nM	5.2	Inhibition of recombinant PI3Kgamma (unknown origin) using biotinylated PIP2 as ...	25643210
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	9332.54	nM	5.03	Inhibition of recombinant PI3Kdelta (unknown origin) using biotinylated PIP2 as ...	25643210

PubMed	DOI	Target Context	# Activities
25643210	10.1021/jm501778s	Plasma	4
25643210	10.1021/jm501778s	Mus musculus	4
25643210	10.1021/jm501778s	Canis familiaris	4
25643210	10.1021/jm501778s	Unchecked	2
25643210	10.1021/jm501778s	No relevant target	2
25643210	10.1021/jm501778s	ADMET	2
25643210	10.1021/jm501778s	Serine/threonine-protein kinase mTOR	1
25643210	10.1021/jm501778s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
25643210	10.1021/jm501778s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
25643210	10.1021/jm501778s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
25643210	10.1021/jm501778s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine