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Compound Detail

CHEMBL172454

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C=CCN1Cc2c(Cl)ccc3[nH]c(=S)n(c23)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172454
Phase Preclinical
Structure Type MOL
InChI Key TZUXOSYJBUEZGP-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
3.74
ALogP
3
HBA
1
HBD
24.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16ClN3S
MW 293.82
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.83

Activity Summary

EC50 1 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 4.6 nM 8.34 Effective concentration against HIV-1 reverse transcriptase 10072684

Literature References

PubMed DOI Target Context # Activities
10072684 10.1021/jm980277y Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine