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Compound Detail

CHEMBL127283

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CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127283
Phase Preclinical
Structure Type MOL
InChI Key JHLMUSUWOQINSF-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
3.50
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N6O3S
MW 484.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 6 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.44 6.315 360.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 66.6 mL.min-1.kg-1 Rattus norvegicus
F 2.8 % 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 = 360.0 nM 6.44 Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 390.0 nM 6.41 Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 430.0 nM 6.37 Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 460.0 nM 6.34 In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 540.0 nM 6.27 In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 880.0 nM 6.06 In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 I... 8809165

Literature References

PubMed DOI Target Context # Activities
8809165 10.1021/jm960158n Human immunodeficiency virus type 1 reverse transcriptase 3
8809165 10.1021/jm960158n Human immunodeficiency virus 1 3
10514284 10.1021/jm990051a Human immunodeficiency virus type 1 reverse transcriptase 3
8809165 10.1021/jm960158n Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine