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Compound Detail

CHEMBL124338

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CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124338
Phase Preclinical
Structure Type MOL
InChI Key HOSHMCLHIBIVPN-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
10
PK Parameters
12
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
3.50
ALogP
6
HBA
3
HBD
110.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
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 -1.78

Activity Summary

IC50 10 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.3 5.9743 500.0 7
Nucleic Acid
CHEMBL345
 IC50 6.3 6.0267 500.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 -
CL 44.0 mL.min-1.kg-1 -
F 4.3 % Rattus norvegicus
F 4.3 % Eutheria
F 4.3 % -
T1/2 0.02333 hr -
T1/2 0.67 hr -
T1/2 0.67 hr -
T1/2 0.02333 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 = 500.0 nM 6.3 In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 500.0 nM 6.3 Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 tem... 10514284
Nucleic Acid IC50 = 500.0 nM 6.3 Concentration required to inhibit wild type RNA dependent DNA polymerase. 8978855
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 In vitro inhibition of mutant Y181C recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as tem... 10514284
Nucleic Acid IC50 = 1100.0 nM 5.96 Concentration required to inhibit Y181C type RNA dependent DNA polymerase. 8978855
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 I... 8809165
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1500.0 nM 5.82 Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as tem... 10514284
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 IC50 = 2200.0 nM 5.66 In vitro for inhibition of HIV-1 reverse transcriptase. 8978855

Literature References

PubMed DOI Target Context # Activities
10514284 10.1021/jm990051a ADMET 7
8809165 10.1021/jm960158n Human immunodeficiency virus type 1 reverse transcriptase 3
10514284 10.1021/jm990051a Human immunodeficiency virus type 1 reverse transcriptase 3
8978855 10.1021/jm960269m Human immunodeficiency virus 1 3
8978855 10.1021/jm960269m Nucleic Acid 3
8809165 10.1021/jm960158n Human immunodeficiency virus 1 2
8809165 10.1021/jm960158n Rattus norvegicus 2
10514284 10.1021/jm990051a Human immunodeficiency virus 1 2
10514284 10.1021/jm990051a Rattus norvegicus 2
8978855 10.1021/jm960269m Human immunodeficiency virus type 1 reverse transcriptase 2
8978855 10.1021/jm960269m Unchecked 2
8978855 10.1021/jm960269m ADMET 1

Data from ChEMBL 36 via Core Engine