Compound Detail

CHEMBL355497

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Cc1c(C(=O)c2nccn2C)oc2cccc(OCCCNCc3cccnc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL355497
Phase	Preclinical
Structure Type	MOL
InChI Key	VZBQJKIOAOUYJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.66

ALogP

HBA

HBD

82.2

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptide N-myristoyltransferase CHEMBL2096973	IC50	8.89	5.8567	1.3	3
Candida albicans CHEMBL366	IC50	6.92	6.22	120.0	2

Parameter	Value	Units	Species
AUC	530.0	ng.hr.mL-1	Rattus norvegicus
T1/2	0.45	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptide N-myristoyltransferase	IC50	=	1.3	nM	8.89	In vitro inhibitory activity against Candida albicans Nmt (CaNmt) using substrat...	12467623
Candida albicans	IC50	=	120.0	nM	6.92	In vitro antifungal activity against Candida albicans (CY1002) in YNBPB medium	12467623
Candida albicans	IC50	=	3000.0	nM	5.52	In vitro antifungal activity against Candida albicans (CY1002) in 80% calf serum	12467623
Peptide N-myristoyltransferase	IC50	=	30000.0	nM	4.52	In vitro inhibitory activity against Aspergillus fumigatus Nmt (AfNmt) using sub...	12467623
Peptide N-myristoyltransferase	IC50	=	69000.0	nM	4.16	In vitro inhibitory activity against human Nmt (HsNmt) using 0.5 uM peptide GNAA...	12467623

PubMed	DOI	Target Context	# Activities
12467623	10.1016/s0960-894x(02)00844-2	Peptide N-myristoyltransferase	3
12467623	10.1016/s0960-894x(02)00844-2	Candida albicans	2
12467623	10.1016/s0960-894x(02)00844-2	Rattus norvegicus	2

Data from ChEMBL 36 via Core Engine