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Compound Detail

CHEMBL550279

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C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1ccc(-c2nccs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550279
Phase Preclinical
Structure Type MOL
InChI Key ASDSSHQJENAUNY-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.37
ALogP
5
HBA
0
HBD
70.6
PSA (Ų)
0.48
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 C23H21N3O3S
MW 419.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 630.0 nM 6.2 Antiviral activity against HIV1 expressed in 293T cells assessed as protection a... 19534463

Literature References

PubMed DOI Target Context # Activities
19534463 10.1021/jm900330x Human immunodeficiency virus 1 1
19534463 10.1021/jm900330x Unchecked 1
19534463 10.1021/jm900330x ADMET 1

Data from ChEMBL 36 via Core Engine