Compound Detail

CHEMBL4126445

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CC(=O)Nc1nc(C)c(-c2cc(C)c3c(c2)CN([C@@H](C)C2CC2)C3=O)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4126445
Phase	Preclinical
Structure Type	MOL
InChI Key	CNCRCDLWUGCPSJ-LBPRGKRZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

369.5

MW (Da)

4.14

ALogP

HBA

HBD

62.3

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H23N3O2S
MW	369.49
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-1.01

Activity Summary

IC50 11 meas. best 9.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	9.2	8.2333	0.6	3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL2189158	IC50	8.2	8.2	6.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	8.0	8.0	10.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.9	6.9	125.9	1
PI3-kinase p110-delta/p85-alpha CHEMBL2111432	IC50	6.7	6.225	199.5	2
PI3-kinase p110-alpha/p85-alpha CHEMBL2111367	IC50	5.5	5.455	3162.3	2
PI3K p110 beta/p85 alpha CHEMBL3038510	IC50	4.7	4.7	19952.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	11000.0	mL.min-1.g-1	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	0.631	nM	9.2	Inhibition of recombinant human 6His-tagged PI3Kgamma (144 to 1102 residues) usi...	29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	3.6	nM	8.44	Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma...	32865410
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	6.31	nM	8.2	Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosp...	29852070
Serine/threonine-protein kinase 17A	IC50	=	10.0	nM	8.0	Inhibition of recombinant human full length GST-tagged DRAK1 expressed in baculo...	29852070
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	87.0	nM	7.06	Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosph...	32865410
Dual specificity protein kinase CLK4	IC50	=	125.89	nM	6.9	Inhibition of recombinant human full length GST-tagged CLK4 expressed in baculov...	29852070
PI3-kinase p110-delta/p85-alpha	IC50	=	199.53	nM	6.7	Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-P...	29852070
PI3-kinase p110-delta/p85-alpha	IC50	=	1780.0	nM	5.75	Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta...	32865410
PI3-kinase p110-alpha/p85-alpha	IC50	=	3162.28	nM	5.5	Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-P...	29852070
PI3-kinase p110-alpha/p85-alpha	IC50	=	3900.0	nM	5.41	Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alph...	32865410
PI3K p110 beta/p85 alpha	IC50	=	19952.62	nM	4.7	Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PI...	29852070

Literature References

PubMed	DOI	Target Context	# Activities
29852070	10.1021/acs.jmedchem.8b00447	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	3
32865410	10.1021/acs.jmedchem.0c01203	Unchecked	3
29852070	10.1021/acs.jmedchem.8b00447	PI3-kinase p110-delta/p85-alpha	2
29852070	10.1021/acs.jmedchem.8b00447	No relevant target	2
29852070	10.1021/acs.jmedchem.8b00447	Serine/threonine-protein kinase 17A	2
29852070	10.1021/acs.jmedchem.8b00447	Dual specificity protein kinase CLK4	2
32865410	10.1021/acs.jmedchem.0c01203	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	2
29852070	10.1021/acs.jmedchem.8b00447	PI3-kinase p110-alpha/p85-alpha	1
29852070	10.1021/acs.jmedchem.8b00447	PI3K p110 beta/p85 alpha	1
29852070	10.1021/acs.jmedchem.8b00447	Hepatocyte	1
32865410	10.1021/acs.jmedchem.0c01203	PI3-kinase p110-alpha/p85-alpha	1
32865410	10.1021/acs.jmedchem.0c01203	PI3K p110 beta/p85 alpha	1
32865410	10.1021/acs.jmedchem.0c01203	PI3-kinase p110-delta/p85-alpha	1
38988222	10.1021/acs.jmedchem.4c00347	No relevant target	1
38988222	10.1021/acs.jmedchem.4c00347	ADMET	1

Data from ChEMBL 36 via Core Engine