Compound Detail

CHEMBL5218472

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N#Cc1c(N)nc(N)nc1N1CC2(CC2)C[C@H]1c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5218472
Phase	Preclinical
Structure Type	MOL
InChI Key	UBELCIYBIARHIU-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

564.0

MW (Da)

2.84

ALogP

HBA

HBD

189.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.64	8.64	2.3	1
Histone deacetylase 6 CHEMBL1865	IC50	7.89	7.89	13.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.52	7.52	30.5	1
T47D CHEMBL614361	IC50	7.38	7.38	42.0	1
SU-DHL-6 CHEMBL4296496	IC50	6.82	6.82	150.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.77	6.77	168.9	1
Histone deacetylase 1 CHEMBL325	IC50	6.64	6.64	230.0	1
HCT-116 CHEMBL394	IC50	6.1	6.1	800.0	1
KM12 CHEMBL614709	IC50	5.92	5.92	1190.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.81	5.81	1547.0	1
HUVEC CHEMBL613979	IC50	4.43	4.43	37040.0	1

Parameter	Value	Units	Species
AUC	631.6	ng.hr.mL-1	Rattus norvegicus
CL	53.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	3763.98	nM	Rattus norvegicus
T1/2	0.46	hr	Rattus norvegicus
Vd	2.09	L.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2.3	nM	8.64	Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay	36182802
Histone deacetylase 6	IC50	=	13.0	nM	7.89	Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay	36182802
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	30.5	nM	7.52	Inhibition of PI3Kgamma (unknown origin) measured by ADP-Glo assay	36182802
T47D	IC50	=	42.0	nM	7.38	Antiproliferative activity against human T47D cells incubated for 72 hrs by CCK-...	36182802
SU-DHL-6	IC50	=	150.0	nM	6.82	Antiproliferative activity against human SU-DHL-6 cells incubated for 72 hrs by ...	36182802
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	168.9	nM	6.77	Inhibition of PI3Kalpha (unknown origin) measured by ADP-Glo assay	36182802
Histone deacetylase 1	IC50	=	230.0	nM	6.64	Inhibition of HDAC1 (unknown origin) measured by fluorescence based assay	36182802
HCT-116	IC50	=	800.0	nM	6.1	Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by C...	36182802
KM12	IC50	=	1190.0	nM	5.92	Antiproliferative activity against human KM12 cells incubated for 72 hrs by CCK-...	36182802
Histone deacetylase 11	IC50	=	1547.0	nM	5.81	Inhibition of HDAC11 (unknown origin) measured by fluorescence based assay	36182802
HUVEC	IC50	=	37040.0	nM	4.43	Cytotoxicity against HUVEC cells incubated for 72 hrs by CCK-8 assay	36182802

PubMed	DOI	Target Context	# Activities
36182802	10.1016/j.bmc.2022.117028	Unchecked	8
36182802	10.1016/j.bmc.2022.117028	ADMET	5
36182802	10.1016/j.bmc.2022.117028	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
36182802	10.1016/j.bmc.2022.117028	Histone deacetylase 6	1
36182802	10.1016/j.bmc.2022.117028	Histone deacetylase 1	1
36182802	10.1016/j.bmc.2022.117028	KM12	1
36182802	10.1016/j.bmc.2022.117028	HCT-116	1
36182802	10.1016/j.bmc.2022.117028	T47D	1
36182802	10.1016/j.bmc.2022.117028	SU-DHL-6	1
36182802	10.1016/j.bmc.2022.117028	HUVEC	1
36182802	10.1016/j.bmc.2022.117028	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
36182802	10.1016/j.bmc.2022.117028	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
36182802	10.1016/j.bmc.2022.117028	Histone deacetylase 8	1
36182802	10.1016/j.bmc.2022.117028	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine