Compound Detail

CHEMBL5394792

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C[C@@H]1COCCN1c1nc(-n2c(N)nc3ccccc32)nc2c(S(C)(=O)=O)csc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5394792
Phase	Preclinical
Structure Type	MOL
InChI Key	JGBNFQAPMZZXPX-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.5

MW (Da)

2.24

ALogP

HBA

HBD

116.2

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase ATR CHEMBL5024	IC50	9.0	9.0	1.0	1
LoVo CHEMBL614721	IC50	7.19	7.19	64.0	1

Parameter	Value	Units	Species
AUC	734.6	ng.hr.mL-1	Mus musculus
AUC	740.9	ng.hr.mL-1	Mus musculus
AUC	221.0	ng.hr.mL-1	Mus musculus
AUC	226.0	ng.hr.mL-1	Mus musculus
CL	74.92	mL.min-1.kg-1	Mus musculus
Cmax	2235.79	nM	Mus musculus
Cmax	1570.16	nM	Mus musculus
F	32.8	%	Mus musculus
MRT	1.09	hr	Mus musculus
MRT	0.18	hr	Mus musculus
T1/2	1.24	hr	Mus musculus
T1/2	0.13	hr	Mus musculus
Tmax	0.25	hr	Mus musculus
Tmax	0.08	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase ATR	IC50	=	1.0	nM	9.0	Inhibition of ATR (unknown origin)	37130473
LoVo	IC50	=	64.0	nM	7.19	Antiproliferative activity against human LoVo cells incubated for 72 hrs by CCK-...	37130473

PubMed	DOI	Target Context	# Activities
37130473	10.1016/j.ejmech.2023.115370	ADMET	18
37130473	10.1016/j.ejmech.2023.115370	Serine/threonine-protein kinase ATR	1
37130473	10.1016/j.ejmech.2023.115370	LoVo	1

Data from ChEMBL 36 via Core Engine