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Compound Detail

CHEMBL4303288

ABACAVIR SULFATE
💊 Approved Drug
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💊 Approved Drug
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1.O=S(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303288
Name ABACAVIR SULFATE
Phase Approved
Structure Type MOL
InChI Key WMHSRBZIJNQHKT-FFKFEZPRSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1380
Active Moiety CHEMBL1201395

Known Names

1592U89 1592U89 SULFATE Abacavir (as sulfate) Abacavir hemisulfate Abacavir sulfate Abacavir sulfate component of epzicom Abacavir sulfate component of kivexa Abacavir sulfate component of triumeq Abacavir sulfate component of trizivir Abacavir sulfate racemic Abacavir sulphate Abacaviri sulfas +4 more
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
16
Known Names
4
Indications
1
Mechanisms

Molecular Properties

286.3
MW (Da)
1.09
ALogP
7
HBA
3
HBD
101.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1998
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning Prodrug
USAN Stem -vir
USAN Year 1997

Extended Properties

Molecular Formula C28H38N12O6S
MW 670.76
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.03

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Human immunodeficiency virus type 1 reverse transcriptase inhibitor INHIBITOR Human immunodeficiency virus type 1 reverse transcriptase ✓ ✓

Indications

Autoimmune Diseases HIV Infections AIDS Dementia Complex Psoriasis

Drug Warnings

Black Box Warning
hepatotoxicity
Country: United States
Black Box Warning
metabolic toxicity
Country: United States
Black Box Warning
immune system toxicity
Country: United States

Activity Summary

IC50 3 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.04 5.5233 910.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 910.0 nM 6.04 Antiviral activity against HIV1 infected in human PBMC assessed as inhibition of... 19596885
Human immunodeficiency virus 1 IC50 = 4800.0 nM 5.32 Antiviral activity against HIV1 infected in human MT2 cells assessed as inhibiti... 19596885
Human immunodeficiency virus 1 IC50 = 6200.0 nM 5.21 Antiviral activity against HIV1 infected in human HeLa P4/R5 cells assessed as i... 19596885

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
18541728 10.1128/aac.00434-08 ADMET 12
19596885 10.1128/aac.00392-09 Human immunodeficiency virus 1 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine