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Compound Detail

CHEMBL7483

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CCNc1cccnc1N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1

Basic Information

ChEMBL ID CHEMBL7483
Phase Preclinical
Structure Type MOL
InChI Key OPOVDOVPCBBDRF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.96
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
7512142 10.1021/jm00033a018 MT2 2
7512142 10.1021/jm00033a018 Unchecked 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus 1 2
7512142 10.1021/jm00033a018 Human immunodeficiency virus type 1 reverse transcriptase 1
7512142 10.1021/jm00033a018 Human immunodeficiency virus 1 1
7512142 10.1021/jm00033a018 ADMET 1
7684450 10.1021/jm00062a027 MT2 1
7684450 10.1021/jm00062a027 ADMET 1
27894873 10.1016/j.bmcl.2016.11.030 Unchecked 1
30516990 10.1021/acs.jmedchem.8b00843 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine