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Compound Detail

CHEMBL1585368

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CCCCN(C(=O)c1ccc(NC(=O)C(C)C)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1585368
Phase Preclinical
Structure Type MOL
InChI Key USDKDUDKUXADFB-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.73
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O2
MW 338.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.66

Activity Summary

IC50 7 meas. best 6.0
EC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.31 7.31 49.0 1
Leishmania donovani
CHEMBL367
 IC50 6.0 5.6 1000.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 5.0 4.85 10000.0 2
Sterol 14-alpha demethylase
CHEMBL1075110
 IC50 4.9 4.9 12589.2 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 49.0 nM 7.31 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Leishmania donovani IC50 = 1000.0 nM 6.0 GSK_TCAKS: pIC50 Leishmania donovani viability assay using fluorescence intensit... -
Leishmania donovani IC50 = 3162.28 nM 5.5 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Amastigotes/Macrophages. Assay pla... -
Leishmania donovani IC50 = 5011.87 nM 5.3 GSK_TCAKS: pIC50 Leishmania donovani Imaging: Infected Macrophages. Assay plates... -
Trypanosoma cruzi IC50 = 10000.0 nM 5.0 GSK_TCAKS: pIC50 Trypanosoma cruzi Imaging: Amastigotes/Cell. H9c2 cells were se... -
Sterol 14-alpha demethylase IC50 = 12589.25 nM 4.9 GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi. -
Trypanosoma brucei brucei IC50 = 15848.93 nM 4.8 GSK_TCAKS: pIC50 Trypanosoma brucei viability assay using fluorescence intensity... -
Trypanosoma cruzi IC50 = 19952.62 nM 4.7 GSK_TCAKS: pIC50 Trypanosoma cruzi viability assay using beta-GAL activity. This... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3430912 Trypanosoma cruzi 4
- 10.6019/CHEMBL3430912 Leishmania donovani 4
- 10.6019/CHEMBL3430912 Trypanosoma brucei brucei 2
- 10.6019/CHEMBL3430912 HepG2 1
- 10.6019/CHEMBL3430912 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine