Compound Detail

CHEMBL5178168

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COc1cncc(-c2cccc3nc([C@@H]4CC[C@H](C)N4c4nc(N)nc(N)c4C#N)n(-c4cccc(F)c4)c(=O)c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5178168
Phase	Preclinical
Structure Type	MOL
InChI Key	RLGDGKWUNBYKRD-FYSMJZIKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.6

MW (Da)

4.15

ALogP

HBA

HBD

161.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SU-DHL-6 CHEMBL4296496	IC50	6.96	6.96	110.0	1
SUD4 CHEMBL613711	IC50	6.37	6.37	430.0	1
DOHH-2 CHEMBL2366181	IC50	6.28	6.28	520.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.22	6.22	600.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.05	5.05	9000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SU-DHL-6	IC50	=	110.0	nM	6.96	Antiproliferative activity against human SU-DHL-6 cells assessed as cell growth ...	35831917
SUD4	IC50	=	430.0	nM	6.37	Antiproliferative activity against human SU-DHL-4 cells assessed as cell growth ...	35831917
DOHH-2	IC50	=	520.0	nM	6.28	Antiproliferative activity against human DOHH-2 cells assessed as cell growth in...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	600.0	nM	6.22	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kdelta exp...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	9000.0	nM	5.05	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kgamma exp...	35831917
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	22000.0	nM	4.66	Inhibition of N-terminal His6-tagged recombinant full length human PI3Kalpha exp...	35831917

PubMed	DOI	Target Context	# Activities
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 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