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Compound Detail

CHEMBL132425

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

Basic Information

ChEMBL ID CHEMBL132425
Phase Preclinical
Structure Type MOL
InChI Key NKPHEWJJTGPRSL-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.07
ALogP
5
HBA
3
HBD
115.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17FN4O3
MW 368.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.42

Activity Summary

IC50 4 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.17 7.87 6.8 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 = 6.8 nM 8.17 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9.7 nM 8.01 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 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 = 32.0 nM 7.5 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 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