Compound Detail

CHEMBL490124

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COC1=C/C(=N\O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL490124
Phase	Preclinical
Structure Type	MOL
InChI Key	OVQUIBVMVDMJJI-MVDOQPSKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.8

MW (Da)

3.07

ALogP

HBA

HBD

86.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trichophyton mentagrophytes CHEMBL613162	IC50	6.72	6.72	190.0	1
Trichophyton rubrum CHEMBL612649	IC50	5.89	5.89	1300.0	1
MDA-MB-231 CHEMBL400	IC50	4.92	4.92	12000.0	1
Unchecked CHEMBL612545	IC50	4.77	4.77	17000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trichophyton mentagrophytes	IC50	=	190.0	nM	6.72	Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by...	22191585
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	=	12000.0	nM	4.92	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ...	22191585
Unchecked	IC50	=	17000.0	nM	4.77	Inhibition of centrosomal clustering in human SCC114 cells expressing GFPalpha-t...	19402668

PubMed	DOI	Target Context	# Activities
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
22191585	10.1021/jm200835c	No relevant target	1

Data from ChEMBL 36 via Core Engine