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Compound Detail

CHEMBL221127

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CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCCC2)N1C(=O)CCCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221127
Phase Preclinical
Structure Type MOL
InChI Key XXCHZVKUHJQDTI-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
3.43
ALogP
3
HBA
0
HBD
53.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33N3O2
MW 371.53
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.1 nM 8.68 Inhibition of POP in pig brain 16919454

Literature References

PubMed DOI Target Context # Activities
16919454 10.1016/j.bmcl.2006.08.029 No relevant target 2
16919454 10.1016/j.bmcl.2006.08.029 Unchecked 1

Data from ChEMBL 36 via Core Engine