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Compound Detail

CHEMBL4467303

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O=C(CCCOc1ccccc1)Nc1ncc(Br)s1

Basic Information

ChEMBL ID CHEMBL4467303
Phase Preclinical
Structure Type MOL
InChI Key GEZMQANETXSDBD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.2
MW (Da)
3.70
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 C13H13BrN2O2S
MW 341.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.84

Activity Summary

EC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Tat
CHEMBL4011
EC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein Tat EC50 = 3700.0 nM 5.43 Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin... 30973727

Literature References

Data from ChEMBL 36 via Core Engine