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Compound Detail

CHEMBL107607

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CC1(C)C(=O)NC(SC2CCCC2)=N/C1=C/c1ccccc1

Basic Information

ChEMBL ID CHEMBL107607
Phase Preclinical
Structure Type MOL
InChI Key NQQLUXYIDDDXHR-NTCAYCPXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.22
ALogP
3
HBA
1
HBD
41.5
PSA (Ų)
0.89
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 C18H22N2OS
MW 314.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 10000.0 nM 5.0 Dose required to achieve 50% protection of MT-4 cells from HIV-1 induced cytopat... 7650679

Literature References

PubMed DOI Target Context # Activities
7650679 10.1021/jm00017a010 MT4 3
7650679 10.1021/jm00017a010 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine