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Compound Detail

CHEMBL435128

CAPRAVIRINE
🧪 Phase II
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🧪 Phase II
CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435128
Name CAPRAVIRINE
Phase Phase II
Structure Type MOL
InChI Key YQXCVAGCMNFUMQ-UHFFFAOYSA-N

Known Names

Capravirina Capravirine S-1153
4
Targets
11
Activities
2
Assay Types
5
PK Parameters
15
Publications
3
Known Names
1
Indications
1
Mechanisms

Molecular Properties

451.4
MW (Da)
5.50
ALogP
6
HBA
1
HBD
83.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -vir-
USAN Year 1999

Extended Properties

Molecular Formula C20H20Cl2N4O2S
MW 451.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.06

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

HIV Infections

Activity Summary

IC50 10 meas. best 9.46
EC50 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 IC50 9.46 7.6375 0.3 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.3 8.905 0.5 2
Human immunodeficiency virus
CHEMBL613758
 IC50 8.85 8.85 1.4 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.33 7.2367 47.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.125 hr Homo sapiens
t1/2 - - Homo sapiens
T1/2 0.125 hr Homo sapiens
T1/2 0.125 hr Homo sapiens
T1/2 0.125 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.2 nM 9.7 Antiviral activity against HIV1 3B infected in human MT-2 cells by two fold dilu... 19104010
Unchecked IC50 = 0.35 nM 9.46 Inhibition of wild type HIV reverse transcriptase in presence of poly(rA) templa... 19709880
Human immunodeficiency virus 1 IC50 = 0.5 nM 9.3 Antiviral activity against HIV1 NL4-3 in HeLaP4 reporter cell assessed as virus ... 19175319
Human immunodeficiency virus IC50 = 1.4 nM 8.85 Antiviral activity against HIV RF infected in human SupT1 cells 19748778
Human immunodeficiency virus 1 IC50 = 3.1 nM 8.51 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 47.0 nM 7.33 Inhibition of RNA-dependent DNA polymerase activity of wild type HIV1 reverse tr... 19175319
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 61.0 nM 7.21 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 19175319
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 68.0 nM 7.17 Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptas... 19175319
Unchecked IC50 = 93.0 nM 7.03 Inhibition of wild type HIV reverse transcriptase in presence of poly(rA) 300 te... 19709880
Unchecked IC50 = 93.0 nM 7.03 Inhibition of HIV reverse transcriptase 19748778
Unchecked IC50 = 93.0 nM 7.03 Inhibition of HIV RT 20804202

Literature References

PubMed DOI Target Context # Activities
19104010 10.1128/aac.00984-08 Human immunodeficiency virus 1 23
19175319 10.1021/jm801322h Human immunodeficiency virus type 1 reverse transcriptase 3
19709880 10.1016/j.bmcl.2009.08.039 Unchecked 2
19709880 10.1016/j.bmcl.2009.08.039 No relevant target 2
19748778 10.1016/j.bmcl.2009.08.080 Human immunodeficiency virus 2
15801834 10.1021/jm049606e Human immunodeficiency virus 1 1
19175319 10.1021/jm801322h Human immunodeficiency virus 1 1
19175319 10.1021/jm801322h Liver microsomes 1
19175319 10.1021/jm801322h Hepatocyte 1
19709880 10.1016/j.bmcl.2009.08.039 Liver microsomes 1
19748778 10.1016/j.bmcl.2009.08.080 Unchecked 1
19748778 10.1016/j.bmcl.2009.08.080 ADMET 1
19748778 10.1016/j.bmcl.2009.08.080 Liver microsomes 1
20804202 10.1021/jm100762r Unchecked 1
20804202 10.1021/jm100762r Liver microsomes 1

Data from ChEMBL 36 via Core Engine