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Compound Detail

CHEMBL54893

UC 781
Phase I
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Phase I
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54893
Name UC 781
Phase Phase I
Structure Type MOL
InChI Key YZHIXLCGPOTQNB-UHFFFAOYSA-N

Known Names

Uc 781 UC-781
4
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names
1
Indications

Molecular Properties

335.9
MW (Da)
5.37
ALogP
3
HBA
1
HBD
34.4
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C17H18ClNO2S
MW 335.86
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.86

Indications

HIV Infections

Activity Summary

IC50 13 meas. best 8.23
EC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.435 2.0 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.23 8.0527 5.9 11
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.05 7.835 9.0 2
Plasmodium falciparum
CHEMBL364
 IC50 4.56 4.56 27390.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.42 4.42 38500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B in MT2 cells by MTT assay 16298131
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against wild-type HIV1 in MT2 cells by MTT assay 16263277
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582
Human immunodeficiency virus 1 IC50 = 5.86 nM 8.23 Antiviral activity against R5 tropic HIV1 R8.BaL infected in human TZM-b1 cells ... 19258271
Human immunodeficiency virus 1 IC50 = 5.87 nM 8.23 Antiviral activity against R5 tropic HIV1 YU.2 infected in human TZM-b1 cells af... 19258271
Human immunodeficiency virus 1 IC50 = 6.01 nM 8.22 Antiviral activity against X4 tropic HIV1 RF infected in human TZM-b1 cells afte... 19258271
Human immunodeficiency virus 1 IC50 = 7.99 nM 8.1 Antiviral activity against X4 tropic HIV1 3B infected in human TZM-b1 cells afte... 19258271
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 9.0 nM 8.05 Effective concentration required against wild type HIV-1 reverse transcriptase 11597403
Human immunodeficiency virus 1 IC50 = 9.0 nM 8.05 Concentration required to inhibit 50% viral production of human immunodeficiency... 15801834
Human immunodeficiency virus 1 IC50 = 9.2 nM 8.04 Antiviral activity against X4 tropic HIV1 RF infected in human PBMC assessed as ... 19258271
Human immunodeficiency virus 1 IC50 = 9.34 nM 8.03 Antiviral activity against R5 tropic HIV1 BaL infected in human TZM-b1 cells aft... 19258271
Human immunodeficiency virus 1 IC50 = 10.18 nM 7.99 Antiviral activity against R5 tropic HIV1 R8.BaL infected in human PBMC assessed... 19258271
Human immunodeficiency virus 1 IC50 = 10.21 nM 7.99 Antiviral activity against X4 tropic HIV1 NL4.3 infected in human TZM-b1 cells a... 19258271
Human immunodeficiency virus 1 IC50 = 11.25 nM 7.95 Antiviral activity against R5 tropic HIV1 YU.2 infected in human PBMC assessed a... 19258271
Human immunodeficiency virus 1 EC50 = 15.0 nM 7.82 Antiviral activity against Human immunodeficiency virus 1 3B 19632850
Human immunodeficiency virus 1 IC50 = 17.65 nM 7.75 Antiviral activity against X4 tropic HIV1 NL4.3 infected in human PBMC assessed ... 19258271
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 24.0 nM 7.62 Effective concentration required against L100I mutant HIV-1 reverse transcriptas... 11597403
Plasmodium falciparum IC50 = 27390.0 nM 4.56 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 25199582
Trypanosoma brucei rhodesiense IC50 = 38500.0 nM 4.42 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582

Literature References

PubMed DOI Target Context # Activities
19258271 10.1128/aac.01096-08 Human immunodeficiency virus 1 11
17404008 10.1128/aac.01358-06 Human immunodeficiency virus 1 5
11384232 10.1021/jm001095i Human immunodeficiency virus type 1 reverse transcriptase 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
25199582 10.1016/j.bmc.2014.08.005 ADMET 2
11597403 10.1016/s0960-894x(01)00510-8 Human immunodeficiency virus type 1 reverse transcriptase 2
16263277 10.1016/j.bmcl.2005.10.038 Human immunodeficiency virus 1 1
16263277 10.1016/j.bmcl.2005.10.038 MT2 1
16298131 10.1016/j.bmcl.2005.10.037 Human immunodeficiency virus 1 1
16298131 10.1016/j.bmcl.2005.10.037 MT2 1
17918923 10.1021/jm070683u MT2 1
15801834 10.1021/jm049606e Human immunodeficiency virus 1 1
19632850 10.1016/j.bmc.2009.06.060 Human immunodeficiency virus 1 1
11597403 10.1016/s0960-894x(01)00510-8 Unchecked 1
19258271 10.1128/aac.01096-08 ADMET 1
19258271 10.1128/aac.01096-08 PBMC 1
23937980 10.1016/j.bmcl.2013.06.091 No relevant target 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei brucei 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei rhodesiense 1
25199582 10.1016/j.bmc.2014.08.005 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine