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Compound Detail

CHEMBL331330

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CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331330
Phase Preclinical
Structure Type MOL
InChI Key MLMPVFPUHOABHE-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
3.89
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.43
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 C25H34N6O3S
MW 498.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.72

Activity Summary

IC50 6 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.77 6.5783 170.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 170.0 nM 6.77 Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 400.0 nM 6.4 In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 400.0 nM 6.4 Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as tem... 10514284

Literature References

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

Data from ChEMBL 36 via Core Engine