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Compound Detail

CHEMBL218474

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CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCCC2)N1C(=O)NCCc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218474
Phase Preclinical
Structure Type MOL
InChI Key VWGCGIHHYHPVDO-ZWKOTPCHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
2.84
ALogP
3
HBA
1
HBD
65.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N4O2
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13.0 nM 7.89 Inhibition of POP in pig brain 16919454

Literature References

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

Data from ChEMBL 36 via Core Engine