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Compound Detail

CHEMBL36424

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CCOc1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36424
Phase Preclinical
Structure Type MOL
InChI Key UGXMERDWVUNBBX-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.7
MW (Da)
4.40
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16BrClFN3O2
MW 416.68
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.99

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.4 7.1414 4.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.0 nM 8.4 Inhibition of wild-type HIV-1 Reverse transcriptase. 10698450
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.0 nM 8.4 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4.0 nM 8.4 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 240.0 nM 6.62 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 240.0 nM 6.62 Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutati... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1680.0 nM 5.78 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1700.0 nM 5.77 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
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus type 1 reverse transcriptase 1
10698450 10.1016/s0960-894x(99)00675-7 Human immunodeficiency virus 1 1
9873380 10.1016/s0960-894x(98)00249-2 MT4 1

Data from ChEMBL 36 via Core Engine