Compound Detail

CHEMBL5572490

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Cc1ccc2oc(-c3cn([C@H]4CC[C@@H](N)CC4)c4ncnc(N)c34)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5572490
Phase	Preclinical
Structure Type	MOL
InChI Key	CUVPKJMJOAUYEQ-GASCZTMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

4.18

ALogP

HBA

HBD

95.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.0

EC50 2 meas. best 7.76

Kd 1 meas. best 9.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
1-phosphatidylinositol 3-phosphate 5-kinase CHEMBL1938222	Kd	9.33	9.33	0.5	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	8.0	8.0	10.0	1
MDA-MB-231 CHEMBL400	EC50	7.76	7.76	17.5	1
HeLa CHEMBL399	EC50	7.66	7.66	22.0	1
MDA-MB-231 CHEMBL400	IC50	6.96	6.96	110.0	1
HeLa CHEMBL399	IC50	4.64	4.64	23000.0	1

Parameter	Value	Units	Species
AUC	35840.0	ng.hr.mL-1	Mus musculus
AUC	127055.0	ng.hr.mL-1	Mus musculus
CL	4.5	mL.min-1.kg-1	Mus musculus
CL	1.167	mL.min-1.kg-1	Mus musculus
Cmax	21657.0	ug.mL-1	Mus musculus
Cmax	10284.0	ug.mL-1	Mus musculus
F	70.9	%	Mus musculus
T1/2	4.21	hr	Mus musculus
T1/2	5.7	hr	Mus musculus
Vd	1.7	L.kg-1	Mus musculus
Vd	0.61	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
1-phosphatidylinositol 3-phosphate 5-kinase	Kd	=	0.47	nM	9.33	Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant i...	38117948
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	10.0	nM	8.0	Inhibition of RIPK2 (unknown origin)	38117948
MDA-MB-231	EC50	=	17.53	nM	7.76	Induction of methuosis in human MDA-MB-231 cells assessed as increase in vacuole...	38117948
HeLa	EC50	=	21.98	nM	7.66	Induction of methuosis in human HeLa cells assessed as increase in vacuole rate	38117948
MDA-MB-231	IC50	=	110.0	nM	6.96	Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition...	38117948
HeLa	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	38117948

PubMed	DOI	Target Context	# Activities
38117948	10.1021/acs.jmedchem.3c01039	HeLa	29
38117948	10.1021/acs.jmedchem.3c01039	ADMET	12
38117948	10.1021/acs.jmedchem.3c01039	MDA-MB-231	6
38117948	10.1021/acs.jmedchem.3c01039	Unchecked	5
38117948	10.1021/acs.jmedchem.3c01039	PI3-kinase p110-alpha/p85-alpha	2
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	1
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha	1
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha	1
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	1
38117948	10.1021/acs.jmedchem.3c01039	Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha	1
38117948	10.1021/acs.jmedchem.3c01039	PIK3CG/PIK3R1	1
38117948	10.1021/acs.jmedchem.3c01039	1-phosphatidylinositol 3-phosphate 5-kinase	1
38117948	10.1021/acs.jmedchem.3c01039	PI3K p110 beta/p85 alpha	1
38117948	10.1021/acs.jmedchem.3c01039	DNA-dependent protein kinase catalytic subunit	1
38117948	10.1021/acs.jmedchem.3c01039	ATR/ATRIP	1
38117948	10.1021/acs.jmedchem.3c01039	Serine-protein kinase ATM	1
38117948	10.1021/acs.jmedchem.3c01039	FKBP12A/mTOR	1
38117948	10.1021/acs.jmedchem.3c01039	Serine/threonine-protein kinase mTOR	1
38117948	10.1021/acs.jmedchem.3c01039	Receptor-interacting serine/threonine-protein kinase 2	1

Data from ChEMBL 36 via Core Engine