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Compound Detail

CHEMBL338327

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CN(c1nc2ccccc2s1)C1CCN(C[C@@H](O)COc2ccc(F)c(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338327
Phase Preclinical
Structure Type MOL
InChI Key OZFSWVOEXHGDES-MRXNPFEDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.92
ALogP
6
HBA
1
HBD
48.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F2N3O2S
MW 433.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.12

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 4.85 4.85 14000.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 14000.0 nM 4.85 Cytotoxicity against human A2780 cells after 72 hrs by MTT assay 23886686
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 23886686

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
23886686 10.1016/j.bmcl.2013.06.077 A2780 1
23886686 10.1016/j.bmcl.2013.06.077 A549 1

Data from ChEMBL 36 via Core Engine