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Compound Detail

CHEMBL132883

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CCCc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132883
Phase Preclinical
Structure Type MOL
InChI Key GRQJNHIADXGQDT-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.02
ALogP
5
HBA
2
HBD
98.4
PSA (Ų)
0.50
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 C25H33N5O3S
MW 483.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.62

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.57 6.45 270.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 67.0 mL.min-1.kg-1 -
CL 67.0 mL.min-1.kg-1 -
F 9.8 % Eutheria
F 9.8 % -
T1/2 0.028 hr -
T1/2 0.82 hr -
T1/2 0.82 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 270.0 nM 6.57 Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 370.0 nM 6.43 Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as tem... 10514284
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 450.0 nM 6.35 Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as tem... 10514284

Literature References

PubMed DOI Target Context # Activities
10514284 10.1021/jm990051a ADMET 7
10514284 10.1021/jm990051a Human immunodeficiency virus type 1 reverse transcriptase 3
10514284 10.1021/jm990051a Human immunodeficiency virus 1 3
10514284 10.1021/jm990051a Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine