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Compound Detail

CHEMBL5173101

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CC1(C)CC(=O)C2=C(C1)C(=O)C1=C(C2)C(=O)CC(C)(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173101
Phase Preclinical
Structure Type MOL
InChI Key ZWUPVWHAWBGRHV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
3.33
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O3
MW 286.37
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

IC50 1 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 51000.0 nM 4.29 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 34915314

Literature References

PubMed DOI Target Context # Activities
34915314 10.1016/j.bmc.2021.116558 Amine oxidase [flavin-containing] A 1
34915314 10.1016/j.bmc.2021.116558 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine