Compound Detail

CHEMBL4245297

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CC(=O)N[C@@H](CSC(=S)NCCCC[S+](C)[O-])C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4245297
Phase	Preclinical
Structure Type	MOL
InChI Key	IIHBKTCHILXGOT-KMYGYIBBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.5

MW (Da)

0.34

ALogP

HBA

HBD

101.5

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.85

EC50 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.8	5.8	1584.9	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14000.0	1
LoVo CHEMBL614721	IC50	4.69	4.69	20500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1584.89	nM	5.8	Activation of Keap1/Cul3/Nrf2 in human BEAS2B cells assessed as increase in NQO1...	30626555
Unchecked	IC50	=	14000.0	nM	4.85	Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay	29945793
LoVo	IC50	=	20500.0	nM	4.69	Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay	29945793

PubMed	DOI	Target Context	# Activities
30626555	10.1016/j.bmc.2018.12.026	Unchecked	3
29945793	10.1016/j.bmcl.2018.06.042	LoVo	2
30626555	10.1016/j.bmc.2018.12.026	No relevant target	2
29945793	10.1016/j.bmcl.2018.06.042	Unchecked	1
30626555	10.1016/j.bmc.2018.12.026	Keap1/Nrf2	1

Data from ChEMBL 36 via Core Engine