Compound Detail

CHEMBL491938

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(SCc2ccccc2)=CC(=O)C[C@H]1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491938
Phase	Preclinical
Structure Type	MOL
InChI Key	KOWBFBWFLFWGIE-ZLOXQWCVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.9

MW (Da)

5.10

ALogP

HBA

HBD

61.8

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trichophyton mentagrophytes CHEMBL613162	IC50	7.24	7.24	58.0	1
Unchecked CHEMBL612545	IC50	5.89	5.89	1300.0	1
Trichophyton rubrum CHEMBL612649	IC50	5.89	5.89	1300.0	1
MDA-MB-231 CHEMBL400	IC50	5.33	5.33	4700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trichophyton mentagrophytes	IC50	=	58.0	nM	7.24	Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by...	22191585
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t...	19402668
Trichophyton rubrum	IC50	=	1300.0	nM	5.89	Antifungal activity against Trichophyton rubrum IBT 29284 after 7 days by micro ...	22191585
MDA-MB-231	IC50	=	4700.0	nM	5.33	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ...	22191585

PubMed	DOI	Target Context	# Activities
25872984	10.1016/j.bmcl.2015.03.081	HCC1937	2
19402668	10.1021/jm801517j	Unchecked	1
22191585	10.1021/jm200835c	Trichophyton mentagrophytes	1
22191585	10.1021/jm200835c	Trichophyton rubrum	1
22191585	10.1021/jm200835c	MDA-MB-231	1
25872984	10.1016/j.bmcl.2015.03.081	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine