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Compound Detail

CHEMBL2337416

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CC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337416
Phase Preclinical
Structure Type MOL
InChI Key TWHPGIQZGKDNQM-PXNSSMCTSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
5.24
ALogP
2
HBA
1
HBD
42.1
PSA (Ų)
0.77
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31NO2
MW 353.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.18

Activity Summary

EC50 8 meas. best 8.4
IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.52 8.52 3.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.4 7.3938 4.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay 23540737
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus 1 EC50 = 9.0 nM 8.05 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus 1 EC50 = 18.0 nM 7.75 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 63.0 nM 7.2 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 75.0 nM 7.12 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 90.0 nM 7.05 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 A17 do... 23540737
Human immunodeficiency virus 1 EC50 = 139.0 nM 6.86 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 A17 do... 23540737
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737

Literature References

PubMed DOI Target Context # Activities
23540737 10.1021/jm400102x Human immunodeficiency virus 1 8
23540737 10.1021/jm400102x Unchecked 4
23540737 10.1021/jm400102x Human immunodeficiency virus type 1 reverse transcriptase 3
23540737 10.1021/jm400102x MT4 1
23540737 10.1021/jm400102x ADMET 1

Data from ChEMBL 36 via Core Engine