Compound Detail

CHEMBL5187581

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CCN(CC)CC#CCSc1nc(SCC#CCN(CC)CC)c2c(ncn2C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5187581
Phase	Preclinical
Structure Type	MOL
InChI Key	BCIWGARMQPTKSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.7

MW (Da)

3.24

ALogP

HBA

HBD

50.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HFF-1 CHEMBL4296427	IC50	5.22	5.22	5950.0	1
C32 CHEMBL1075401	IC50	4.62	4.62	23860.0	1
MDA-MB-231 CHEMBL400	IC50	4.42	4.42	38490.0	1
SNB-19 CHEMBL614164	IC50	4.31	4.31	48930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HFF-1	IC50	=	5950.0	nM	5.22	Cytotoxicity against HFF-1 cells measured after 72 hrs by WST-1 assay	35344904
C32	IC50	=	23860.0	nM	4.62	Antiproliferative activity against human C32 cells measured after 72 hrs by WST-...	35344904
MDA-MB-231	IC50	=	38490.0	nM	4.42	Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ...	35344904
SNB-19	IC50	=	48930.0	nM	4.31	Antiproliferative activity against human SNB-19 cells measured after 72 hrs by W...	35344904

PubMed	DOI	Target Context	# Activities
35344904	10.1016/j.ejmech.2022.114303	SNB-19	1
35344904	10.1016/j.ejmech.2022.114303	MDA-MB-231	1
35344904	10.1016/j.ejmech.2022.114303	HFF-1	1
35344904	10.1016/j.ejmech.2022.114303	C32	1

Data from ChEMBL 36 via Core Engine