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Compound Detail

CHEMBL338979

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

Basic Information

ChEMBL ID CHEMBL338979
Phase Preclinical
Structure Type MOL
InChI Key BUYBIVUAJHJDTC-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

512.7
MW (Da)
4.28
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N6O3S
MW 512.68
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.71

Activity Summary

Ki 6 meas. best 5.99
IC50 3 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.5 6.34 320.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 5.99 5.8033 1033.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.kg-1 -
CL 50.0 mL.min-1.kg-1 -
CL 50.0 mL.min-1.kg-1 -
CL 50.0 mL.min-1.kg-1 -
F 14.0 % Eutheria
F 42.0 % -
F 124.0 % -
F 240.0 % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 320.0 nM 6.5 In vitro inhibition of recombinant HIV-1 IIIB mutant WT 8809165
Human immunodeficiency virus 1 IC50 = 460.0 nM 6.34 In vitro inhibition of recombinant HIV-1 IIIB mutant P236L 8809165
Human immunodeficiency virus 1 IC50 = 660.0 nM 6.18 In vitro inhibition of recombinant HIV-1 IIIB mutant Y181C 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1033.0 nM 5.99 Compound was tested for inhibition of HIV-1 WT reverse transcriptase using dTTP ... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1114.0 nM 5.95 Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using dT... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1380.0 nM 5.86 Compound was tested for inhibition of HIV-1 WT reverse transcriptase using poly(... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1603.0 nM 5.79 Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using po... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1922.0 nM 5.72 Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using dT... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 3089.0 nM 5.51 Compound was tested for inhibition of HIV-1 181C cell line using poly(rA)300:oli... 8809165

Literature References

PubMed DOI Target Context # Activities
8809165 10.1021/jm960158n ADMET 8
8809165 10.1021/jm960158n Human immunodeficiency virus 1 6
8809165 10.1021/jm960158n Human immunodeficiency virus type 1 reverse transcriptase 6

Data from ChEMBL 36 via Core Engine