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Compound Detail

CHEMBL606827

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CC(=O)O[C@H]1CCCN2[C@@H]1CC(=O)[C@H](n1cnc3ccccc3c1=O)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606827
Phase Preclinical
Structure Type MOL
InChI Key GVBUYPLGEBOUCO-NEWSRXKRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.09
ALogP
7
HBA
0
HBD
81.5
PSA (Ų)
0.74
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 C21H25N3O4
MW 383.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.73

Activity Summary

EC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.44 8.44 3.6 1
FM3A
CHEMBL614297
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 3.6 nM 8.44 In vitro antimalarial activity against the Plasmodium falciparum FCR3 12036365
FM3A EC50 = 1300.0 nM 5.89 In vitro cytotoxicity against mouse mammary FM3A cells 12036365

Literature References

PubMed DOI Target Context # Activities
12036365 10.1021/jm010448q FM3A 2
12036365 10.1021/jm010448q Unchecked 1

Data from ChEMBL 36 via Core Engine