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Compound Detail

CHEMBL1098620

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C=C(C)CN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098620
Phase Preclinical
Structure Type MOL
InChI Key NQNUYBZRXOZDAN-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
3.48
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 C15H19N3S
MW 273.41
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26.3 nM 7.58 Inhibition of HIV reverse transcriptase 20060625

Literature References

PubMed DOI Target Context # Activities
20060625 10.1016/j.ejmech.2009.12.028 Unchecked 1

Data from ChEMBL 36 via Core Engine