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Compound Detail

CHEMBL317406

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Cc1cc2nc(OCC/N=C(\S)Nc3ccc(Br)cn3)c3cccn3c2cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317406
Phase Preclinical
Structure Type MOL
InChI Key KFMGHZLWRUNPSU-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
5.04
ALogP
5
HBA
2
HBD
63.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN5OS
MW 470.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.61

Activity Summary

Ki 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.82 6.355 150.0 6
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase Ki = 150.0 nM 6.82 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 220.0 nM 6.66 Inhibition of HIV-1 wild-type RT 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 450.0 nM 6.35 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 500.0 nM 6.3 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 660.0 nM 6.18 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 protease Ki = 800.0 nM 6.1 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1500.0 nM 5.82 Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid sub... 11462972

Literature References

PubMed DOI Target Context # Activities
11462972 10.1021/jm0010365 Human immunodeficiency virus type 1 reverse transcriptase 6
11462972 10.1021/jm0010365 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine