Compound Detail

CHEMBL4741511

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C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4741511
Phase	Preclinical
Structure Type	MOL
InChI Key	BIKQHHNLLORGLD-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

435.5

MW (Da)

2.29

ALogP

HBA

HBD

102.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H27F2N7O2
MW	435.48
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-0.58

Activity Summary

Kd 6 meas. best 9.06

IC50 2 meas. best 7.21

Ki 2 meas. best 8.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	Kd	9.06	9.06	0.9	1
Serine/threonine-protein kinase mTOR CHEMBL2842	Ki	8.33	8.33	4.7	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	7.55	7.55	28.0	1
Unchecked CHEMBL612545	IC50	7.21	6.965	61.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Kd	7.09	7.09	81.0	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	6.33	6.33	469.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Kd	6.22	6.22	595.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Kd	5.87	5.87	1350.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Kd	5.61	5.61	2450.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	Kd	=	0.88	nM	9.06	Binding affinity to wild-type human partial length MTOR (L1382 to W2549 residues...	33166139
Serine/threonine-protein kinase mTOR	Ki	=	4.7	nM	8.33	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	33166139
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	28.0	nM	7.55	Binding affinity to wild-type human partial length VPS34 (S282 to H879 residues)...	33166139
Unchecked	IC50	=	61.0	nM	7.21	Inhibition of mTORC1 in human A2058 cells assessed as reduction in RPS6 phosphor...	33166139
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Kd	=	81.0	nM	7.09	Binding affinity to wild-type human partial length PIK3CA (R108 to N1068 residue...	33166139
Unchecked	IC50	=	191.0	nM	6.72	Inhibition of mTOR2 in human A2058 cells assessed as reduction in PKB/Akt phosph...	33166139
PI3-kinase p110-alpha/p85-alpha	Ki	=	469.0	nM	6.33	Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant h...	33166139
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Kd	=	595.0	nM	6.22	Binding affinity to wild-type human partial length PIK3CG (S144 to A1102 residue...	33166139
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Kd	=	1350.0	nM	5.87	Binding affinity to wild-type human partial length PIK3CB (P118 to S1070 residue...	33166139
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Kd	=	2450.0	nM	5.61	Binding affinity to wild-type human partial length PIK3CD (R108 to Q1044 residue...	33166139

Literature References

PubMed	DOI	Target Context	# Activities
33166139	10.1021/acs.jmedchem.0c00620	Unchecked	9
33166139	10.1021/acs.jmedchem.0c00620	Serine/threonine-protein kinase mTOR	2
33166139	10.1021/acs.jmedchem.0c00620	PI3-kinase p110-alpha/p85-alpha	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 4-kinase beta	1
33166139	10.1021/acs.jmedchem.0c00620	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
33166139	10.1021/acs.jmedchem.0c00620	Cytochrome P450 1A1	1
33166139	10.1021/acs.jmedchem.0c00620	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine