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Compound Detail

CHEMBL338435

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

Basic Information

ChEMBL ID CHEMBL338435
Phase Preclinical
Structure Type MOL
InChI Key LBKLPWXCROFAEP-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
3.89
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
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 -1.76

Activity Summary

IC50 7 meas. best 6.41
Ki 6 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 IC50 6.41 6.1733 390.0 3
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.41 6.18 390.0 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.15 5.8517 714.0 6
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.51 5.51 3100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.0 mL.min-1.kg-1 -
F 44.0 % -
T1/2 0.06 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 390.0 nM 6.41 In vitro inhibition of recombinant HIV-1 IIIB mutant WT 8809165
Nucleic Acid IC50 = 390.0 nM 6.41 Concentration required to inhibit wild type RNA dependent DNA polymerase. 8978855
Human immunodeficiency virus 1 IC50 = 510.0 nM 6.29 In vitro inhibition of recombinant HIV-1 IIIB mutant Y181C 8809165
Nucleic Acid IC50 = 510.0 nM 6.29 Concentration required to inhibit Y181C type RNA dependent DNA polymerase. 8978855
Human immunodeficiency virus type 1 reverse transcriptase Ki = 714.0 nM 6.15 Compound was tested for inhibition of HIV-1 WT reverse transcriptase using dTTP ... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 853.0 nM 6.07 Compound was tested for inhibition of HIV-1 WT reverse transcriptase using poly(... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1046.0 nM 5.98 Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using dT... 8809165
Human immunodeficiency virus 1 IC50 = 1460.0 nM 5.84 In vitro inhibition of recombinant HIV-1 IIIB mutant P236L 8809165
Nucleic Acid IC50 = 1500.0 nM 5.82 Concentration required to inhibit P236L type RNA dependent DNA polymerase. 8978855
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1790.0 nM 5.75 Compound was tested for inhibition of HIV-1 Y181C reverse transcriptase using po... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2515.0 nM 5.6 Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using po... 8809165
Human immunodeficiency virus type 1 reverse transcriptase Ki = 2759.0 nM 5.56 Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using dT... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3100.0 nM 5.51 In vitro for inhibition of HIV-1 reverse transcriptase. 8978855

Literature References

PubMed DOI Target Context # Activities
8809165 10.1021/jm960158n Human immunodeficiency virus 1 6
8809165 10.1021/jm960158n Human immunodeficiency virus type 1 reverse transcriptase 6
8978855 10.1021/jm960269m Nucleic Acid 3
8809165 10.1021/jm960158n ADMET 2
8978855 10.1021/jm960269m Human immunodeficiency virus type 1 reverse transcriptase 2
8978855 10.1021/jm960269m Unchecked 2
8978855 10.1021/jm960269m Human immunodeficiency virus 1 1
8978855 10.1021/jm960269m ADMET 1

Data from ChEMBL 36 via Core Engine