Compound Detail

CHEMBL5439214

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)Cc3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5439214
Phase	Preclinical
Structure Type	MOL
InChI Key	PLBBMNVLYUEPKQ-MOPGFXCFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

669.7

MW (Da)

3.05

ALogP

HBA

HBD

196.7

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 8.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.54	8.54	2.9	1
Histone deacetylase 6 CHEMBL1865	IC50	7.58	7.58	26.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.38	7.38	42.0	1
L-363 CHEMBL2366267	IC50	6.77	6.77	170.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.54	6.54	285.0	1
Histone deacetylase 11 CHEMBL3310	IC50	6.23	6.23	586.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.06	6.06	880.0	1
MCF7 CHEMBL387	IC50	5.91	5.91	1230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2.9	nM	8.54	Inhibition of PI3K alpha (unknown origin)	37652098
Histone deacetylase 6	IC50	=	26.0	nM	7.58	Inhibition of HDAC6 (unknown origin)	37652098
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	42.0	nM	7.38	Inhibition of PI3Kdelta (unknown origin)	37652098
L-363	IC50	=	170.0	nM	6.77	Antiproliferative activity against human L-363 cells	37652098
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	285.0	nM	6.54	Inhibition of PI3Kgamma (unknown origin)	37652098
Histone deacetylase 11	IC50	=	586.0	nM	6.23	Inhibition of HDAC11 (unknown origin)	37652098
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	880.0	nM	6.06	Inhibition of PI3Kbeta (unknown origin)	37652098
MCF7	IC50	=	1230.0	nM	5.91	Antiproliferative activity against human MCF7 cells	37652098

PubMed	DOI	Target Context	# Activities
37652098	10.1016/j.bmcl.2023.129462	Unchecked	7
37652098	10.1016/j.bmcl.2023.129462	Histone deacetylase 6	2
37652098	10.1016/j.bmcl.2023.129462	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
37652098	10.1016/j.bmcl.2023.129462	T47D	1
37652098	10.1016/j.bmcl.2023.129462	MCF7	1
37652098	10.1016/j.bmcl.2023.129462	L-363	1
37652098	10.1016/j.bmcl.2023.129462	Histone deacetylase 1	1
37652098	10.1016/j.bmcl.2023.129462	Histone deacetylase 8	1
37652098	10.1016/j.bmcl.2023.129462	Histone deacetylase 11	1
37652098	10.1016/j.bmcl.2023.129462	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
37652098	10.1016/j.bmcl.2023.129462	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
37652098	10.1016/j.bmcl.2023.129462	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1

Data from ChEMBL 36 via Core Engine