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Compound Detail

CHEMBL283619

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O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283619
Phase Preclinical
Structure Type MOL
InChI Key JJWJSIAJLBEMEN-ZDUSSCGKSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

314.7
MW (Da)
3.65
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10ClF3N2O
MW 314.69
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.44 7.765 0.4 2
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 7.51 7.51 31.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.51 7.396 31.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.36 nM 9.44 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus type 1 protease IC50 = 31.0 nM 7.51 Compound was evaluated for its ability to inhibit the NNRTI HIV-1 enzyme by 50% ... 11212098
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 31.0 nM 7.51 Tested for inhibitory concentration against HIV-1 non-nucleoside reverse transcr... 11206461
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 31.0 nM 7.51 The compound was evaluated for the inhibition of HIV-1 reverse transcriptase 10673109
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 32.0 nM 7.5 Compound was evaluated for its ability to inhibit HIV-1 Reverse Transcriptase in... 11378361
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 32.0 nM 7.5 Inhibition of HIV1 reverse transcriptase 26708112
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 111.0 nM 6.96 Inhibition of HIV-1 reverse transcriptase. 10821714
Human immunodeficiency virus 1 IC50 = 812.8 nM 6.09 Antiviral activity against HIV-1 3B infected in human MT4 cells assessed as inhi... 38246116

Literature References

PubMed DOI Target Context # Activities
10821714 10.1021/jm990580e Human immunodeficiency virus 1 18
11212098 10.1016/s0960-894x(00)00662-4 Human immunodeficiency virus type 1 protease 5
10821714 10.1021/jm990580e MT2 5
11206461 10.1016/s0960-894x(00)00624-7 Human immunodeficiency virus type 1 reverse transcriptase 3
10821714 10.1021/jm990580e Human immunodeficiency virus type 1 reverse transcriptase 3
11378361 10.1016/s0960-894x(01)00239-6 Human immunodeficiency virus type 1 reverse transcriptase 3
10821714 10.1021/jm990580e Homo sapiens 2
26708112 10.1016/j.ejmech.2015.11.025 Human immunodeficiency virus type 1 reverse transcriptase 2
38246116 10.1016/j.bmc.2024.117605 Human immunodeficiency virus 1 2
11212098 10.1016/s0960-894x(00)00662-4 Human immunodeficiency virus type 1 reverse transcriptase 1
11206461 10.1016/s0960-894x(00)00624-7 Human immunodeficiency virus type 1 protease 1
10673109 10.1016/s0960-894x(99)00672-1 NON-PROTEIN TARGET 1
10673109 10.1016/s0960-894x(99)00672-1 Human immunodeficiency virus type 1 reverse transcriptase 1
15801834 10.1021/jm049606e Human immunodeficiency virus 1 1
38246116 10.1016/j.bmc.2024.117605 Human immunodeficiency virus 2 1
37393791 10.1016/j.ejmech.2023.115586 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine