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Compound Detail

CHEMBL372175

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COC(=O)CCC/C=C(\c1cc(F)cc(C(F)(F)F)c1)c1cc(C)c2onc(OC)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372175
Phase Preclinical
Structure Type MOL
InChI Key UOYWGQHDLBBPMH-FXBPXSCXSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
6.08
ALogP
5
HBA
0
HBD
61.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F4NO4
MW 451.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.05 6.05 900.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.071 hr Rattus norvegicus
T1/2 0.071 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of recombinant HIV-1 reverse transcriptase activity 16162014
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 900.0 nM 6.05 Inhibition of HIV1 recombinant reverse transcriptase assessed as incorporation o... 18952324

Literature References

PubMed DOI Target Context # Activities
16162014 10.1021/jm050452s Human immunodeficiency virus 1 2
18952324 10.1016/j.ejmech.2008.09.013 Human immunodeficiency virus 1 2
18952324 10.1016/j.ejmech.2008.09.013 ADMET 2
16162014 10.1021/jm050452s Human immunodeficiency virus type 1 reverse transcriptase 1
16162014 10.1021/jm050452s Human immunodeficiency virus 2 1
16162014 10.1021/jm050452s CEM-SS 1
16162014 10.1021/jm050452s MT4 1
16162014 10.1021/jm050452s ADMET 1
18952324 10.1016/j.ejmech.2008.09.013 Human immunodeficiency virus type 1 reverse transcriptase 1
18952324 10.1016/j.ejmech.2008.09.013 CEM-SS 1
18952324 10.1016/j.ejmech.2008.09.013 Plasma 1
18952324 10.1016/j.ejmech.2008.09.013 MT4 1
18952324 10.1016/j.ejmech.2008.09.013 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine