Compound Detail

CHEMBL5179238

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C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccnc2)N1c1nc(N)nc(N)c1C#N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179238
Phase	Preclinical
Structure Type	MOL
InChI Key	WALAECWNQSIPAM-SJCJKPOMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.9

MW (Da)

2.99

ALogP

HBA

HBD

152.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 8 meas. best 10.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SU-DHL-6 CHEMBL4296496	IC50	10.22	8.72	0.1	2
SUD4 CHEMBL613711	IC50	7.52	7.52	30.0	1
DOHH-2 CHEMBL2366181	IC50	6.7	6.7	200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.8	4.8	16000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.08	4.08	84000.0	1

Parameter	Value	Units	Species
AUC	8612.57	ng.hr.mL-1	Rattus norvegicus
AUC	6806.92	ng.hr.mL-1	Rattus norvegicus
AUC	2929.0	ng.hr.mL-1	Rattus norvegicus
AUC	1153.0	ng.hr.mL-1	Rattus norvegicus
CL	13.17	mL.min-1.kg-1	Rattus norvegicus
CL	12.5	mL.min-1.kg-1	Rattus norvegicus
CL	30.5	mL.min-1.kg-1	Rattus norvegicus
Cmax	7676.24	nM	Rattus norvegicus
Cmax	1814.82	nM	Rattus norvegicus
Cmax	3205.11	nM	Rattus norvegicus
Cmax	1656.36	nM	Rattus norvegicus
F	126.5	%	Rattus norvegicus
F	57.0	%	Rattus norvegicus
T1/2	9.46	hr	Rattus norvegicus
T1/2	2.79	hr	Rattus norvegicus
T1/2	2.4	hr	Rattus norvegicus
T1/2	0.73	hr	Rattus norvegicus
Tmax	3.33	hr	Rattus norvegicus
Tmax	0.08	hr	Rattus norvegicus
Tmax	0.83	hr	Rattus norvegicus
Tmax	1.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SU-DHL-6	IC50	=	0.06	nM	10.22	Antiproliferative activity against human SUDHL2 cells assessed as cell growth in...	35831917
SUD4	IC50	=	30.0	nM	7.52	Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ...	35831917
SU-DHL-6	IC50	=	60.0	nM	7.22	Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ...	35831917
DOHH-2	IC50	=	200.0	nM	6.7	Antiproliferative activity against human DOHH-2 cells assessed as cell growth in...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta exp...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	16000.0	nM	4.8	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma exp...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	84000.0	nM	4.08	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kbeta expr...	35831917

PubMed	DOI	Target Context	# Activities
35831917	10.1021/acs.jmedchem.2c00568	ADMET	24
35831917	10.1021/acs.jmedchem.2c00568	SU-DHL-6	20
35831917	10.1021/acs.jmedchem.2c00568	DOHH-2	15
35831917	10.1021/acs.jmedchem.2c00568	Unchecked	5
35831917	10.1021/acs.jmedchem.2c00568	SUD4	1
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
35831917	10.1021/acs.jmedchem.2c00568	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine