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Compound Detail

CHEMBL2356801

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C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O

Basic Information

ChEMBL ID CHEMBL2356801
Phase Preclinical
Structure Type MOL
InChI Key SWECWXGUJQLXJF-HFNHQGOYSA-N
Parent Compound CHEMBL1493369
Active Moiety CHEMBL1493369
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.15
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.82
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 C24H28N2O4
MW 408.50
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 5.08 5.08 8410.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8410.3 nM 5.08 PubChem BioAssay. insulin secretion from INS-1E cells in the presence of 5 mM gl... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine