Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1360505

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1360505
Phase Preclinical
Structure Type MOL
InChI Key AAYTXOPXLXAKHP-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

386.3
MW (Da)
4.50
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17Cl2N3O
MW 386.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.48

Activity Summary

IC50 6 meas. best 6.16
EC50 3 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Candida albicans
CHEMBL366
 IC50 6.16 5.6233 700.0 3
Unchecked
CHEMBL612545
 EC50 6.13 6.0 742.0 2
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.06 6.06 863.0 1
Zinc finger protein GLI1
CHEMBL5007
 IC50 5.52 5.52 3010.0 1
NIH3T3
CHEMBL614822
 IC50 4.68 4.68 21000.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 4.66 4.66 22020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Candida albicans IC50 = 700.0 nM 6.16 Growth inhibition of Candida albicans isolate CaCi-2 assessed as relative fungal... 21802942
Unchecked EC50 = 742.0 nM 6.13 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 863.0 nM 6.06 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Candida albicans IC50 = 1300.0 nM 5.89 Growth inhibition of Candida albicans isolate CaCi-8 assessed as relative fungal... 21802942
Unchecked EC50 = 1337.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Zinc finger protein GLI1 IC50 = 3010.0 nM 5.52 PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SU... -
Candida albicans IC50 = 15000.0 nM 4.82 Antifungal activity against Candida albicans isolate CaCi-2 after 48 hrs by Alma... 21802942
NIH3T3 IC50 = 21000.0 nM 4.68 Cytotoxicity in mouse NIH/3T3 cells after 48 hrs by Almar blue fluorimetry 21802942
Signal transducer and activator of transcription 3 IC50 = 22020.0 nM 4.66 PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based h... -

Literature References

PubMed DOI Target Context # Activities
21802942 10.1016/j.bmcl.2011.06.105 Candida albicans 5
21802942 10.1016/j.bmcl.2011.06.105 Molecular identity unknown 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21802942 10.1016/j.bmcl.2011.06.105 No relevant target 1
21802942 10.1016/j.bmcl.2011.06.105 NIH3T3 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine