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Compound Detail

CHEMBL541204

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CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541204
Phase Preclinical
Structure Type MOL
InChI Key QLRFOQAJDSEUSU-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
4.09
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.84
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 C17H16ClF2N3O2
MW 367.78
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.92

Activity Summary

IC50 4 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.8 7.5175 1.6 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 = 1.6 nM 8.8 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 14.0 nM 7.85 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 81.0 nM 7.09 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 473.0 nM 6.33 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