Compound Detail

CHEMBL522763

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CCCOC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522763
Phase	Preclinical
Structure Type	MOL
InChI Key	CFOHRWBARJOUIP-DGIBIBHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.8

MW (Da)

3.59

ALogP

HBA

HBD

71.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trichophyton mentagrophytes CHEMBL613162	IC50	7.3	7.3	50.0	1
Trichophyton rubrum CHEMBL612649	IC50	6.21	6.21	620.0	1
V79 CHEMBL614074	IC50	6.16	6.16	700.0	1
Unchecked CHEMBL612545	IC50	5.18	5.18	6600.0	1
MDA-MB-231 CHEMBL400	IC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trichophyton mentagrophytes	IC50	=	50.0	nM	7.3	Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by...	22191585
Trichophyton rubrum	IC50	=	620.0	nM	6.21	Antifungal activity against Trichophyton rubrum IBT 29284 after 7 days by micro ...	22191585
V79	IC50	=	700.0	nM	6.16	Cytotoxicity against Chinese hamster V79 cells	22191585
Unchecked	IC50	=	6600.0	nM	5.18	Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t...	19402668
MDA-MB-231	IC50	=	16000.0	nM	4.8	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ...	22191585

PubMed	DOI	Target Context	# Activities
19402668	10.1021/jm801517j	Unchecked	1
22191585	10.1021/jm200835c	V79	1
22191585	10.1021/jm200835c	Trichophyton mentagrophytes	1
22191585	10.1021/jm200835c	Trichophyton rubrum	1
22191585	10.1021/jm200835c	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine