Compound Detail

CHEMBL4878958

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COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4878958
Phase	Preclinical
Structure Type	MOL
InChI Key	WHJIHZSXTQRCNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

567.6

MW (Da)

4.98

ALogP

HBA

HBD

123.2

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H18FN5O4S3
MW	567.65
Aromatic Rings	5
Heavy Atoms	38
NP-Likeness	-0.88

Activity Summary

IC50 13 meas. best 9.89

Ki 4 meas. best 9.89

EC50 1 meas. best 7.22

Kd 1 meas. best 9.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	Ki	9.89	9.89	0.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	9.89	9.89	0.1	1
Unchecked CHEMBL612545	IC50	9.89	9.89	0.1	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	9.77	9.77	0.2	1
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	Ki	9.57	9.57	0.3	1
PI3K p110 beta/p85 alpha CHEMBL3038510	Ki	9.51	9.51	0.3	1
Dual specificity protein kinase TTK CHEMBL3983	Kd	9.05	9.05	0.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	IC50	8.24	8.24	5.8	2
Serine/threonine-protein kinase pim-2 CHEMBL4523	IC50	8.1	8.1	8.0	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.65	7.65	22.2	3
Serine/threonine-protein kinase PIM CHEMBL3559682	EC50	7.22	7.22	60.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.13	7.13	74.5	2

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	11176.0	ng.hr.mL-1	Mus musculus
AUC	99055.0	ng.hr.mL-1	Mus musculus
CL	1.05	mL.min-1.kg-1	Mus musculus
Cmax	16506.65	nM	Mus musculus
F	124.0	%	Mus musculus
T1/2	2.96	hr	Mus musculus
T1/2	14.6	hr	Mus musculus
Tmax	5.0	hr	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 alpha isoform	IC50	=	0.13	nM	9.89	Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay	34795869
Unchecked	IC50	=	0.13	nM	9.89	Inhibition of PI3K (unknown origin)	38754142
Unchecked	IC50	=	0.13	nM	9.89	Inhibition of PI3K (unknown origin)	38164076
PI3-kinase p110-delta/p85-alpha	Ki	=	0.13	nM	9.89	Inhibition of human PI3K p110delta/p85alpha by HTRF assay	34795869
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	0.17	nM	9.77	Inhibition of human PI3Kgamma by HTRF assay	34795869
PI3-kinase p110-alpha/p85-alpha	Ki	=	0.27	nM	9.57	Inhibition of human PI3K p110alpha/p85alpha by HTRF assay	34795869
PI3K p110 beta/p85 alpha	Ki	=	0.31	nM	9.51	Inhibition of human PI3K p110beta/p85alpha by HTRF assay	34795869
Dual specificity protein kinase TTK	Kd	=	0.9	nM	9.05	Binding affinity to TTK (unknown origin)	34795869
Serine/threonine-protein kinase pim-3	IC50	=	5.75	nM	8.24	Inhibition of PIM3 (unknown origin) by discoverX kinome scan assay	38754142
Serine/threonine-protein kinase pim-3	IC50	=	5.75	nM	8.24	Inhibition of PIM3 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by...	34795869
Serine/threonine-protein kinase pim-2	IC50	=	8.04	nM	8.1	Inhibition of PIM2 (unknown origin) by discoverX kinome scan assay	38754142
Serine/threonine-protein kinase pim-2	IC50	=	8.04	nM	8.1	Inhibition of PIM2 (unknown origin) using ARKRRRHPSGPPTA as peptide substrate by...	34795869
Serine/threonine-protein kinase pim-1	IC50	=	22.27	nM	7.65	Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hr...	34795869
Serine/threonine-protein kinase pim-1	IC50	=	22.2	nM	7.65	Inhibition of human PIM1 by discoverX kinome scan assay	38754142
Serine/threonine-protein kinase pim-1	IC50	=	22.27	nM	7.65	Inhibition of PIM1 (unknown origin)	38164076
Serine/threonine-protein kinase PIM	EC50	=	60.0	nM	7.22	Inhibition of PIM in human MV4-11 cells assessed as BAD phosphorylation at Ser11...	34795869
Serine/threonine-protein kinase mTOR	IC50	=	74.53	nM	7.13	Inhibition of mTOR (unknown origin) by LanthaScreen assay	34795869
Serine/threonine-protein kinase mTOR	IC50	=	74.5	nM	7.13	Inhibition of mTOR (unknown origin)	38754142

Literature References

PubMed	DOI	Target Context	# Activities
34795869	10.1021/acsmedchemlett.1c00412	ADMET	10
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase PIM	2
38164076	10.1021/acs.jmedchem.3c01802	Serine/threonine-protein kinase mTOR	1
34795869	10.1021/acsmedchemlett.1c00412	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
38164076	10.1021/acs.jmedchem.3c01802	Unchecked	1
38164076	10.1021/acs.jmedchem.3c01802	Serine/threonine-protein kinase pim-1	1
38754142	10.1016/j.ejmech.2024.116501	Serine/threonine-protein kinase pim-3	1
38754142	10.1016/j.ejmech.2024.116501	Serine/threonine-protein kinase pim-2	1
38754142	10.1016/j.ejmech.2024.116501	Serine/threonine-protein kinase pim-1	1
38754142	10.1016/j.ejmech.2024.116501	Serine/threonine-protein kinase mTOR	1
38754142	10.1016/j.ejmech.2024.116501	Unchecked	1
34795869	10.1021/acsmedchemlett.1c00412	Dual specificity protein kinase TTK	1
34795869	10.1021/acsmedchemlett.1c00412	Voltage-gated inwardly rectifying potassium channel KCNH2	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-3	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-2	1
34795869	10.1021/acsmedchemlett.1c00412	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
34795869	10.1021/acsmedchemlett.1c00412	PI3-kinase p110-delta/p85-alpha	1
34795869	10.1021/acsmedchemlett.1c00412	PI3K p110 beta/p85 alpha	1
34795869	10.1021/acsmedchemlett.1c00412	PI3-kinase p110-alpha/p85-alpha	1
34795869	10.1021/acsmedchemlett.1c00412	Serine/threonine-protein kinase pim-1	1

Data from ChEMBL 36 via Core Engine