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Compound Detail

CHEMBL135105

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CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135105
Phase Preclinical
Structure Type MOL
InChI Key MNZXPIGNPIOMFO-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
2.68
ALogP
5
HBA
3
HBD
115.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FN4O3
MW 354.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 4 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.28 7.745 5.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5.3 nM 8.28 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 13.0 nM 7.89 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 16.0 nM 7.8 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 98.0 nM 7.01 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285

Literature References

PubMed DOI Target Context # Activities
10514285 10.1021/jm990095j Human immunodeficiency virus type 1 reverse transcriptase 9

Data from ChEMBL 36 via Core Engine