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Compound Detail

CHEMBL37080

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CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(O)cc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37080
Phase Preclinical
Structure Type MOL
InChI Key OHVUAYIEDTWESZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.05
ALogP
5
HBA
3
HBD
84.5
PSA (Ų)
0.65
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 C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 In vitro inhibition of HIV-1 reverse transcriptase 7684450

Literature References

PubMed DOI Target Context # Activities
7684450 10.1021/jm00062a027 Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 MT2 1
7684450 10.1021/jm00062a027 ADMET 1

Data from ChEMBL 36 via Core Engine