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Compound Detail

CHEMBL39665

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CN(C)c1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39665
Phase Preclinical
Structure Type MOL
InChI Key XGBUEAAOXNGUJL-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

399.2
MW (Da)
3.55
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.81
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 C16H17BrF2N4O
MW 399.24
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.05

Activity Summary

IC50 4 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.6 6.71 25.0 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 = 25.0 nM 7.6 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 25.0 nM 7.6 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380

Literature References

PubMed DOI Target Context # Activities
10514285 10.1021/jm990095j Human immunodeficiency virus type 1 reverse transcriptase 9
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus type 1 reverse transcriptase 3
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus 1 3
9873380 10.1016/s0960-894x(98)00249-2 MT4 1

Data from ChEMBL 36 via Core Engine