Compound Detail

CHEMBL3753774

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CC(=O)N[C@@H](CSC(=S)NCc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3753774
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWQHOOMYVUREOI-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

1.38

ALogP

HBA

HBD

78.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 4.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	4.94	4.935	11500.0	2
Unchecked CHEMBL612545	IC50	4.81	4.81	15400.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.78	4.78	16800.0	1
BALB/3T3 CHEMBL613876	IC50	4.63	4.63	23440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	11500.0	nM	4.94	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	29945793
LoVo	IC50	=	11700.0	nM	4.93	Antiproliferative activity against human LoVo cells assessed as reduction in cel...	26639764
Unchecked	IC50	=	15400.0	nM	4.81	Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay	29945793
NON-PROTEIN TARGET	IC50	=	16800.0	nM	4.78	Antiproliferative activity against human LoVo/DX cells assessed as reduction in ...	26639764
BALB/3T3	IC50	=	23440.0	nM	4.63	Cytotoxicity against mouse BALB/3T3 cells after 72 hrs by SRB assay	26639764

PubMed	DOI	Target Context	# Activities
29945793	10.1016/j.bmcl.2018.06.042	LoVo	3
26639764	10.1016/j.bmcl.2015.11.045	LoVo	1
26639764	10.1016/j.bmcl.2015.11.045	NON-PROTEIN TARGET	1
26639764	10.1016/j.bmcl.2015.11.045	Histone deacetylase	1
26639764	10.1016/j.bmcl.2015.11.045	BALB/3T3	1
29945793	10.1016/j.bmcl.2018.06.042	Unchecked	1

Data from ChEMBL 36 via Core Engine