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Compound Detail

CHEMBL4463956

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Cc1cc(C)cc(OCCCC(=O)Nc2ncc(C)s2)c1

Basic Information

ChEMBL ID CHEMBL4463956
Phase Preclinical
Structure Type MOL
InChI Key MALINTHNPBKLDI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2O2S
MW 304.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.77

Activity Summary

EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Tat
CHEMBL4011
EC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein Tat EC50 = 2300.0 nM 5.64 Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... 30973727

Literature References

PubMed DOI Target Context # Activities
30973727 10.1021/acs.jmedchem.9b00462 Protein Tat 1
30973727 10.1021/acs.jmedchem.9b00462 HEK293 1

Data from ChEMBL 36 via Core Engine