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Compound Detail

CHEMBL1484167

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CCC(CO)N1C(C)=CC(=Cc2sc3ccccc3[n+]2Cc2ccccc2)C=C1C.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1484167
Phase Preclinical
Structure Type MOL
InChI Key CXKXKMJRASFHPW-UHFFFAOYSA-M
Parent Compound CHEMBL1622006
Active Moiety CHEMBL1622006
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
5.51
ALogP
3
HBA
1
HBD
27.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29BrN2OS
MW 497.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.51

Activity Summary

IC50 6 meas. best 5.89
EC50 2 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.11 6.015 775.0 2
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1300.0 1
Candida albicans
CHEMBL366
 IC50 5.77 5.77 1700.0 3
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.91 4.76 12200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 775.0 nM 6.11 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1189.0 nM 5.92 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 1300.0 nM 5.89 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Candida albicans IC50 = 1700.0 nM 5.77 Antibiofilm activity against fluconazole-resistant Candida albicans 29E clinical... 28051303
Candida albicans IC50 = 1700.0 nM 5.77 Antibiofilm activity against Candida albicans SC5314 after 48 hrs by Alamar blue... 28051303
Candida albicans IC50 = 1700.0 nM 5.77 Antibiofilm activity against Candida albicans CAF2-1 after 48 hrs by Alamar blue... 28051303
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 24300.0 nM 4.61 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -

Literature References

PubMed DOI Target Context # Activities
28051303 10.1021/acs.jmedchem.6b01203 Candida albicans 3

Data from ChEMBL 36 via Core Engine