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Compound Detail

CHEMBL39999

TROVIRDINE
🧪 Phase II
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🧪 Phase II
S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39999
Name TROVIRDINE
Phase Phase II
Structure Type MOL
InChI Key HOCFDYZWQYGULA-UHFFFAOYSA-N

Known Names

LY-300046 Trovirdina Trovirdine
4
Targets
41
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

337.2
MW (Da)
2.77
ALogP
3
HBA
2
HBD
49.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -vir-

Extended Properties

Molecular Formula C13H13BrN4S
MW 337.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -2.44

Activity Summary

IC50 27 meas. best 8.15
EC50 12 meas. best 7.82
Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 8.15 7.645 7.0 10
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.82 6.3536 15.0 14
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.82 7.2273 15.0 11
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.7 7.7 20.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.7 7.0 20.0 2
H9
CHEMBL614806
 IC50 7.7 7.7 20.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 6.22 6.22 600.0 1
Human immunodeficiency virus 1
CHEMBL378
 Ki 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 7.0 nM 8.15 Ability to inhibit the replication of HTLV IIIb strain of HIV-1 p24 antigen prod... 10617082
ADMET IC50 = 7.0 nM 8.15 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain HTLV... 10509923
ADMET IC50 = 7.0 nM 8.15 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
ADMET IC50 = 7.0 nM 8.15 Inhibit the replication of the HIV-1 strain HTLV111B in human peripheral blood m... 10999473
ADMET IC50 = 7.0 nM 8.15 Inhibitory effect on p24 production in HIV-infected peripheral blood mononuclear... 9873515
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against HIV1 in human C8166 cells assessed as reduction of p2... 18226532
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Concentration required to reduce the amount of p24 by 90% in HIV-1 infected C816... 12593657
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15.0 nM 7.82 Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as templa... 9873380
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15.0 nM 7.82 Tested for the inhibition of wild type HIV-1 (IIIB) RT 8863804
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 15.0 nM 7.82 Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as sub... 8523406
ADMET IC50 = 20.0 nM 7.7 Inhibitory activity of compound on p24 production in peripheral blood mononuclea... 10386942
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
ADMET IC50 = 20.0 nM 7.7 Ability to inhibit the replication of RT-MDR (V106A) strain of HIV-1 p24 antigen... 10617082
ADMET IC50 = 20.0 nM 7.7 Anti-HIV activity by its ability to inhibit the replication of HIV-1 strain RT-M... 10509923
H9 IC50 = 20.0 nM 7.7 Inhibitory activity against multidrug resistant HIV-1 strain RT-MDR 10999473
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against wild type Human immunodeficiency virus 1 infected hum... -
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 in MT4 cells assessed as reduction of virus indu... 18502646
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against wild type HIV1 3B in human MT4 cells assessed as prot... 18954921
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 19058881
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against HIV1 in human MT4 cells assessed as inhibition of vir... 18226533

Literature References

PubMed DOI Target Context # Activities
10617082 10.1016/s0960-894x(99)00624-1 ADMET 5
10386942 10.1016/s0960-894x(99)00235-8 ADMET 4
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus 1 4
10509923 10.1016/s0960-894x(99)00460-6 ADMET 4
19058881 10.1016/j.ejmech.2008.10.032 Human immunodeficiency virus 1 4
12593657 10.1021/jm0209984 Human immunodeficiency virus 1 3
8863804 10.1021/jm950639r Human immunodeficiency virus type 1 reverse transcriptase 3
8523406 10.1021/jm00025a010 Human immunodeficiency virus type 1 reverse transcriptase 3
9873380 10.1016/s0960-894x(98)00249-2 Human immunodeficiency virus type 1 reverse transcriptase 3
12593657 10.1021/jm0209984 Human immunodeficiency virus type 1 reverse transcriptase 2
18954921 10.1016/j.ejmech.2008.09.024 Human immunodeficiency virus 1 2
10999473 10.1016/s0960-894x(00)00398-x Human immunodeficiency virus type 1 reverse transcriptase 2
10999473 10.1016/s0960-894x(00)00398-x Human immunodeficiency virus 1 2
9873515 10.1016/s0960-894x(98)00384-9 ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18226533 10.1016/j.bmc.2007.12.046 Human immunodeficiency virus 1 2
18226532 10.1016/j.bmc.2007.12.050 Human immunodeficiency virus 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10617082 10.1016/s0960-894x(99)00624-1 Human immunodeficiency virus type 1 reverse transcriptase 2
10999473 10.1016/s0960-894x(00)00398-x H9 1

Data from ChEMBL 36 via Core Engine