Compound Detail

CHEMBL4594206

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C[C@@H]1COCCN1c1nc(-c2ccc(N)nc2)nc2c1C[C@@H]1COCCN21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4594206
Phase	Preclinical
Structure Type	MOL
InChI Key	FFFOZOQSDJISHN-TZMCWYRMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.4

MW (Da)

1.11

ALogP

HBA

HBD

89.6

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H24N6O2
MW	368.44
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-0.49

Activity Summary

Kd 6 meas. best 7.47

IC50 2 meas. best 7.21

Ki 2 meas. best 7.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	7.89	7.89	13.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	7.47	7.47	34.0	1
mTORC1 CHEMBL4296661	IC50	7.21	7.21	61.0	1
mTORC2 CHEMBL4523999	IC50	6.88	6.88	133.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	6.21	6.21	610.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	5.68	5.68	2100.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	5.67	5.67	2147.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	5.39	5.39	4100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	5.21	5.21	6200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	5.06	5.06	8700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Ki	=	13.0	nM	7.89	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	31465220
Serine/threonine-protein kinase mTOR	Kd	=	34.0	nM	7.47	Binding affinity to wild-type human partial length mTOR (L1382 to W2549 residues...	31465220
mTORC1	IC50	=	61.0	nM	7.21	Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal pro...	31465220
mTORC2	IC50	=	133.0	nM	6.88	Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphory...	31465220
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	610.0	nM	6.21	Binding affinity to human wild-type partial length PI3Kalpha (R108 to N1068 resi...	31465220
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	2100.0	nM	5.68	Binding affinity to human wild-type partial length VPS34 (S282 to H879 residues)...	31465220
PI3-kinase p110-alpha/p85-alpha	Ki	=	2147.0	nM	5.67	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	31465220
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	4100.0	nM	5.39	Binding affinity to human wild-type partial length PI3Kbeta (P118 to S1070 resid...	31465220
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	6200.0	nM	5.21	Binding affinity to human wild-type partial length PI3Kdelta (R108 to Q1044 resi...	31465220
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	8700.0	nM	5.06	Binding affinity to human wild-type partial length PI3Kgamma (S144 to A1102 resi...	31465220

Literature References

PubMed	DOI	Target Context	# Activities
31465220	10.1021/acs.jmedchem.9b00972	Serine/threonine-protein kinase mTOR	2
31465220	10.1021/acs.jmedchem.9b00972	Unchecked	2
31465220	10.1021/acs.jmedchem.9b00972	Cytochrome P450 1A1	2
31465220	10.1021/acs.jmedchem.9b00972	Cytochrome P450 1A2	2
31465220	10.1021/acs.jmedchem.9b00972	mTORC2	1
31465220	10.1021/acs.jmedchem.9b00972	mTORC1	1
31465220	10.1021/acs.jmedchem.9b00972	PI3-kinase p110-alpha/p85-alpha	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 4-kinase beta	1
31465220	10.1021/acs.jmedchem.9b00972	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
34041490	10.1039/d0md00408a	Cytochrome P450 1A1	1
34041490	10.1039/d0md00408a	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine