Compound Detail

CHEMBL173962

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Cc1c(C(=O)c2nccs2)oc2cccc(OCCCNCc3cccnc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL173962
Phase	Preclinical
Structure Type	MOL
InChI Key	UEJDVRHNCIBADI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.38

ALogP

HBA

HBD

77.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Peptide N-myristoyltransferase CHEMBL2096973	IC50	7.04	5.28	91.0	3
Candida albicans CHEMBL366	IC50	6.27	5.675	540.0	2

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

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Peptide N-myristoyltransferase	IC50	=	91.0	nM	7.04	In vitro inhibitory activity against Candida albicans Nmt (CaNmt) using substrat...	12467623
Candida albicans	IC50	=	540.0	nM	6.27	In vitro antifungal activity against Candida albicans (CY1002) in YNBPB medium	12467623
Candida albicans	IC50	=	8300.0	nM	5.08	In vitro antifungal activity against Candida albicans (CY1002) in 80% calf serum	12467623
Peptide N-myristoyltransferase	IC50	=	25000.0	nM	4.6	In vitro inhibitory activity against human Nmt (HsNmt) using 0.5 uM peptide GNAA...	12467623
Peptide N-myristoyltransferase	IC50	=	63000.0	nM	4.2	In vitro inhibitory activity against Aspergillus fumigatus Nmt (AfNmt) using sub...	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