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Compound Detail

CHEMBL35033

EMIVIRINE
🧪 Phase II
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🧪 Phase II
CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35033
Name EMIVIRINE
Phase Phase II
Structure Type MOL
InChI Key MLILORUFDVLTSP-UHFFFAOYSA-N

Known Names

Coactinon Emivirina Emivirine MKC-442
6
Targets
61
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

302.4
MW (Da)
2.24
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -vir-
USAN Year 1999

Extended Properties

Molecular Formula C17H22N2O3
MW 302.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.49

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 36 meas. best 8.4
EC50 25 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 EC50 9.0 7.0425 1.0 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.7 8.295 2.0 4
MT4
CHEMBL388
 EC50 8.52 7.8533 3.0 3
Homo sapiens
CHEMBL372
 EC50 8.4 8.4 4.0 1
ADMET
CHEMBL612558
 IC50 8.4 7.6014 4.0 7
ADMET
CHEMBL612558
 EC50 8.38 8.38 4.2 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.1 6.9156 8.0 9
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.1 5.8706 8.0 17
MT4
CHEMBL388
 IC50 8.1 7.5333 8.0 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.52 6.2117 30.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa EC50 = 1.0 nM 9.0 Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-... 10579814
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2.0 nM 8.7 Effective concentration required against wild type HIV-1 reverse transcriptase 11597403
MT4 EC50 = 3.0 nM 8.52 The effective concentration required to achieve 50% protection of MT-4 cells aga... 7636846
HeLa EC50 = 4.0 nM 8.4 Compound was tested for its inhibition of HIV-1 induced focus formation in MAGI-... 10579814
Homo sapiens EC50 = 4.0 nM 8.4 The effective concentration required to achieve 50% protection of human peripher... 7636846
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 4.0 nM 8.4 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
ADMET IC50 = 4.0 nM 8.4 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
ADMET IC50 = 4.0 nM 8.4 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain HTLV... 10509923
ADMET IC50 = 4.0 nM 8.4 Ability to inhibit the replication of HTLV IIIb strain of HIV-1 p24 antigen prod... 10617082
ADMET IC50 = 4.0 nM 8.4 Compound was evaluated for inhibition of p24 production in HIV infected peripher... 9873370
ADMET EC50 = 4.2 nM 8.38 Effective concentration required to achieve 50% protection of MT-4 cells against... 7636846
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 4.2 nM 8.38 Inhibitory concentration against HIV-1 reverse transcriptase 9435895
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8.0 nM 8.1 Inhibitory activity against HIV-1 reverse transcriptase 8648598
MT4 IC50 = 8.0 nM 8.1 Anti-HIV-1 activity against LAI strain in MT-4 cells by the MTT method 14643315
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against wild type HIV-1 LAI cell line 15481987
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 20.0 nM 7.7 Effective concentration required against L100I mutant HIV-1 reverse transcriptas... 11597403
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Effective concentration of compound to inhibit human immunodeficiency virus HIV-... 15715487
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 24805780
Human immunodeficiency virus 1 EC50 = 30.0 nM 7.52 Antiviral activity against HIV1 HTLV-3B 17904371

Literature References

PubMed DOI Target Context # Activities
15481987 10.1021/jm0407658 Human immunodeficiency virus 1 17
7636846 10.1021/jm00015a008 Mus musculus 8
24805780 10.1021/jm500139a Human immunodeficiency virus 1 7
15715487 10.1021/jm040845b Human immunodeficiency virus 1 6
7636846 10.1021/jm00015a008 MT4 5
10579814 10.1021/jm990192c HeLa 5
10617082 10.1016/s0960-894x(99)00624-1 ADMET 5
17904371 10.1016/j.bmc.2007.09.015 Human immunodeficiency virus 1 5
11472208 10.1021/jm010853h Human immunodeficiency virus 1 4
10386942 10.1016/s0960-894x(99)00235-8 ADMET 4
10509923 10.1016/s0960-894x(99)00460-6 ADMET 4
10052969 10.1021/jm980260f MT4 3
15715487 10.1021/jm040845b Human immunodeficiency virus 2 3
14643315 10.1016/j.bmcl.2003.09.045 MT4 3
11597403 10.1016/s0960-894x(01)00510-8 Human immunodeficiency virus type 1 reverse transcriptase 2
8691437 10.1021/jm9600499 MT4 2
11472208 10.1021/jm010853h MT4 2
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
14761194 10.1021/jm0309856 MT4 2

Data from ChEMBL 36 via Core Engine