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Compound Detail

CHEMBL347048

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Cc1c(COc2ccc(F)c(F)c2F)oc2cccc(OCCCNCc3cccnc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347048
Phase Preclinical
Structure Type MOL
InChI Key FKIAZUIISXQFHC-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
4
PK Parameters
19
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
5.69
ALogP
5
HBA
1
HBD
56.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3N2O3
MW 456.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptide N-myristoyltransferase
CHEMBL2096973
 IC50 8.43 8.3067 3.7 3
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3548
 IC50 8.24 8.24 5.7 2
Candida albicans
CHEMBL366
 IC50 7.46 7.1333 35.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 330.0 ng.hr.mL-1 Rattus norvegicus
AUC 330.0 ng.hr.mL-1 Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptide N-myristoyltransferase IC50 = 3.7 nM 8.43 Inhibitory activity against Candida albicans (Nmt) assessed as inhibitory concen... 11844682
Peptide N-myristoyltransferase IC50 = 5.6 nM 8.25 Inhibitory activity against Candida albicans Nmt (CaNmt) 12467623
Peptide N-myristoyltransferase IC50 = 5.7 nM 8.24 Inhibitory activity against Candida albicans N-Myristoyltransferase (CaNmt) asse... 11844682
Glycylpeptide N-tetradecanoyltransferase IC50 = 5.7 nM 8.24 Inhibition of Candida albicans N-myristoyltransferse 17349719
Glycylpeptide N-tetradecanoyltransferase IC50 = 5.7 nM 8.24 Inhibition of Candida albicans ATCC 90028 NMT using GLTISKLFRR-NH2 as substrate ... 29294275
Candida albicans IC50 = 35.0 nM 7.46 In vitro antifungal activity against Candida albicans (CY1002) 12467623
Candida albicans IC50 = 35.0 nM 7.46 Antifungal activity expressed as inhibitory concentration against Candida albica... 11844682
Candida albicans IC50 = 330.0 nM 6.48 Antifungal activity expressed as inhibitory concentration against Candida albica... 11844682

Literature References

PubMed DOI Target Context # Activities
11844682 10.1016/s0960-894x(01)00808-3 Peptide N-myristoyltransferase 3
11844682 10.1016/s0960-894x(01)00808-3 Rattus norvegicus 3
12467623 10.1016/s0960-894x(02)00844-2 Rattus norvegicus 2
11844682 10.1016/s0960-894x(01)00808-3 Candida albicans 2
17349719 10.1016/j.ejmech.2006.11.001 Glycylpeptide N-tetradecanoyltransferase 2
29294275 10.1021/acs.jmedchem.7b01413 Candida albicans 2
20615585 10.1016/j.ejmech.2010.03.007 Candida albicans 1
29294275 10.1021/acs.jmedchem.7b01413 Glycylpeptide N-tetradecanoyltransferase 1
29294275 10.1021/acs.jmedchem.7b01413 Aspergillus fumigatus 1
29294275 10.1021/acs.jmedchem.7b01413 Cryptococcus neoformans 1
20615585 10.1016/j.ejmech.2010.03.007 Nannizzia gypsea 1
20615585 10.1016/j.ejmech.2010.03.007 Trichophyton rubrum 1
20615585 10.1016/j.ejmech.2010.03.007 Aspergillus fumigatus 1
20615585 10.1016/j.ejmech.2010.03.007 Cryptococcus neoformans 1
20615585 10.1016/j.ejmech.2010.03.007 Candida tropicalis 1
12467623 10.1016/s0960-894x(02)00844-2 Peptide N-myristoyltransferase 1
20615585 10.1016/j.ejmech.2010.03.007 Candida parapsilosis 1
12467623 10.1016/s0960-894x(02)00844-2 Mus musculus 1
12467623 10.1016/s0960-894x(02)00844-2 Candida albicans 1

Data from ChEMBL 36 via Core Engine