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Compound Detail

CHEMBL280527

ATEVIRDINE MESYLATE
🧪 Phase II
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🧪 Phase II
CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280527
Name ATEVIRDINE MESYLATE
Phase Phase II
Structure Type MOL
InChI Key UCPOMLWZWRTIAA-UHFFFAOYSA-N

Known Names

Atevirdina Atevirdine Atevirdine mesilate Atevirdine mesylate Atevirdine methanesulfonate U-87201E
5
Targets
11
Activities
2
Assay Types
2
PK Parameters
20
Publications
6
Known Names
1
Indications
1
Mechanisms

Molecular Properties

379.5
MW (Da)
2.97
ALogP
5
HBA
2
HBD
73.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -vir-
USAN Year 1993

Extended Properties

Molecular Formula C21H25N5O2
MW 379.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.50

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 9.0
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 9.0 1.0 1
Human immunodeficiency virus
CHEMBL613758
 EC50 9.0 9.0 1.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.85 5.674 140.0 5
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 5.88 4.8367 1320.0 3
MT2
CHEMBL614184
 IC50 5.8 5.8 1590.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.245 hr -
T1/2 0.245 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus EC50 = 1.0 nM 9.0 Antiviral activity against HIV infected in human CEM-SS cells assessed as inhibi... 19345581
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV1 infected in human peripheral blood leukocyte cel... 25462257
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 140.0 nM 6.85 Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT) 7689109
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-d... 7678654
Human immunodeficiency virus type 1 protease IC50 = 1320.0 nM 5.88 Inhibition of HIV-1 RT using rC-dG as template 7683725
MT2 IC50 = 1590.0 nM 5.8 Inhibitory concentration which prevents the spread of HIV-1 IIIB infection in MT... 7689109
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5200.0 nM 5.28 In vitro for inhibition of HIV-1 reverse transcriptase. 8978855
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 5200.0 nM 5.28 In vitro inhibition of HIV-1 reverse transcriptase 7684450
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 10000.0 nM 5.0 Inhibition of recombinant HIV1 reverse transcriptase in cell free Quan-T-RT by s... 19345581
Human immunodeficiency virus type 1 protease IC50 = 33400.0 nM 4.48 Inhibition single mutant of HIV-1 RT (K103 N) 7683725
Human immunodeficiency virus type 1 protease IC50 = 70200.0 nM 4.15 Inhibition single mutant of HIV-1 RT (Y181C) 7683725

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
7683725 10.1021/jm00061a022 Human immunodeficiency virus type 1 protease 3
8978855 10.1021/jm960269m Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus type 1 reverse transcriptase 2
7684450 10.1021/jm00062a027 Human immunodeficiency virus 1 2
25462257 10.1016/j.ejmech.2014.10.065 Human immunodeficiency virus 1 1
7678654 10.1021/jm00054a009 Human immunodeficiency virus type 1 reverse transcriptase 1
25462257 10.1016/j.ejmech.2014.10.065 ADMET 1
19345581 10.1016/j.bmcl.2009.03.069 ADMET 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus type 1 reverse transcriptase 1
19345581 10.1016/j.bmcl.2009.03.069 Human immunodeficiency virus 1
7684450 10.1021/jm00062a027 ADMET 1
7684450 10.1021/jm00062a027 MT2 1
7689109 10.1021/jm00069a011 MT2 1
7689109 10.1021/jm00069a011 Human immunodeficiency virus type 1 reverse transcriptase 1
10514284 10.1021/jm990051a ADMET 1
8978855 10.1021/jm960269m ADMET 1
8978855 10.1021/jm960269m Human immunodeficiency virus 1 1
7683725 10.1021/jm00061a022 MT4 1

Data from ChEMBL 36 via Core Engine