Compound Detail

CHEMBL5187279

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Cc1cccc2nc([C@@H]3CC[C@H](C)N3c3nc(N)nc(N)c3C#N)n(-c3cccnc3)c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187279
Phase	Preclinical
Structure Type	MOL
InChI Key	WAUIYTKTBGBVAN-KSSFIOAISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

2.65

ALogP

HBA

HBD

152.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUD4 CHEMBL613711	IC50	7.3	7.3	50.0	1
DOHH-2 CHEMBL2366181	IC50	6.89	6.89	130.0	1
SU-DHL-6 CHEMBL4296496	IC50	6.64	6.64	230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUD4	IC50	=	50.0	nM	7.3	Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ...	35831917
DOHH-2	IC50	=	130.0	nM	6.89	Antiproliferative activity against human DOHH-2 cells assessed as cell growth in...	35831917
SU-DHL-6	IC50	=	230.0	nM	6.64	Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ...	35831917

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