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Compound Detail

CHEMBL149055

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CC(C)Oc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149055
Phase Preclinical
Structure Type MOL
InChI Key VAWSEGHKZHKORD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
2.68
ALogP
6
HBA
2
HBD
107.6
PSA (Ų)
0.59
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 C22H27N5O4S
MW 457.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.73

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.195 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 = 1100.0 nM 5.96 In vitro for inhibition of HIV-1 reverse transcriptase. 8978855

Literature References

PubMed DOI Target Context # Activities
8978855 10.1021/jm960269m Human immunodeficiency virus type 1 reverse transcriptase 2
8978855 10.1021/jm960269m Human immunodeficiency virus 1 1
8978855 10.1021/jm960269m ADMET 1

Data from ChEMBL 36 via Core Engine