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Compound Detail

CHEMBL539427

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N=C(Nc1ccc(Br)cn1)N[C@@H]1C[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539427
Phase Preclinical
Structure Type MOL
InChI Key ZUSWXAUTXLMRDF-CHWSQXEVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

331.2
MW (Da)
3.34
ALogP
2
HBA
3
HBD
60.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15BrN4
MW 331.22
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 180.0 nM 6.75 Inhibition of wild-type HIV-1 Reverse transcriptase. 10698450

Literature References

PubMed DOI Target Context # Activities
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus type 1 reverse transcriptase 1
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine