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Compound Detail

CHEMBL2337436

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CC1CCCCC1Oc1cc(CCc2ccccc2)[nH]c(=O)c1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337436
Phase Preclinical
Structure Type MOL
InChI Key JOQSOUQPISXBMA-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

437.3
MW (Da)
4.72
ALogP
2
HBA
1
HBD
42.1
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 C20H24INO2
MW 437.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.04

Activity Summary

EC50 8 meas. best 7.77
IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.77 6.96 17.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 17.0 nM 7.77 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus 1 EC50 = 53.0 nM 7.28 Antiviral activity against Human immunodeficiency virus 1 SF33 infected in human... 23540737
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 150.0 nM 6.82 Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay 23540737
Human immunodeficiency virus 1 EC50 = 170.0 nM 6.77 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 281.0 nM 6.55 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 A17 do... 23540737
Human immunodeficiency virus 1 EC50 = 296.0 nM 6.53 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 harbor... 23540737
Human immunodeficiency virus 1 EC50 = 978.0 nM 6.01 Antiviral activity against NNRTI-resistant Human immunodeficiency virus 1 A17 do... 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 MT4 1
23540737 10.1021/jm400102x ADMET 1
23540737 10.1021/jm400102x Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine