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Compound Detail

CHEMBL134278

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

Basic Information

ChEMBL ID CHEMBL134278
Phase Preclinical
Structure Type MOL
InChI Key LSOMQLHUCGDDFP-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.8
MW (Da)
3.85
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.69
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 C18H17ClFN3O3
MW 377.80
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.33

Activity Summary

IC50 12 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.57 7.6558 2.7 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.7 nM 8.57 HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transc... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.2 nM 8.49 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 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 9.0 nM 8.05 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 Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 19.0 nM 7.72 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 51.0 nM 7.29 HIV-1 reverse transcriptase inhibitory activity against Cys181 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 57.0 nM 7.24 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 76.0 nM 7.12 HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (po... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 77.0 nM 7.11 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 82.0 nM 7.09 HIV-1 reverse transcriptase inhibitory activity against Asn103 mutant using (pol... 10514285
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 115.0 nM 6.94 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 25
10514285 10.1021/jm990095j MT4 2

Data from ChEMBL 36 via Core Engine