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Compound Detail

CHEMBL5598023

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CC(C)C(=O)N1CCC[C@@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598023
Phase Preclinical
Structure Type MOL
InChI Key WKQUFVTUGGLNNO-SSDOTTSWSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

185.2
MW (Da)
0.72
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO3
MW 185.22
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.46

Activity Summary

EC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania major
CHEMBL612879
 EC50 5.39 5.39 4110.0 1
Leishmania donovani
CHEMBL367
 EC50 5.32 5.32 4800.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 5.0 5.0 9900.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.22 4.22 59700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major EC50 = 4110.0 nM 5.39 Antileishmanial activity against promastigote form of Leishmania major Freidlin ... 39013490
Leishmania donovani EC50 = 4800.0 nM 5.32 Antileishmanial activity against promastigote form of Leishmania donovani assess... 39013490
Trypanosoma brucei EC50 = 9900.0 nM 5.0 Antitrypanosomal activity against bloodstream trypomastigote form of Trypanosoma... 39013490
Trypanosoma cruzi EC50 = 59700.0 nM 4.22 Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi CL Bren... 39013490

Literature References

PubMed DOI Target Context # Activities
39013490 10.1016/j.bmcl.2024.129883 HeLa 1
39013490 10.1016/j.bmcl.2024.129883 Trypanosoma brucei 1
39013490 10.1016/j.bmcl.2024.129883 Trypanosoma cruzi 1
39013490 10.1016/j.bmcl.2024.129883 Leishmania major 1
39013490 10.1016/j.bmcl.2024.129883 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine