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Compound Detail

CHEMBL437708

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O=C(NCc1ccccc1)c1nc(-c2cccs2)nc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437708
Phase Preclinical
Structure Type MOL
InChI Key HGXMRTJYNJENOK-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
7
PK Parameters
16
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.55
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3S
MW 327.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.62

Activity Summary

IC50 10 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.07 6.8217 85.0 6
Tripartite terminase subunit 3
CHEMBL4879551
 IC50 5.85 5.85 1400.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.3 4.765 5000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.4 uM.hr.Kg/mg Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
F 15.0 % Rattus norvegicus
F 15.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 80.0 nM 7.1 Inhibition of HIV1 integrase strand transfer activity 17428043
Human immunodeficiency virus type 1 integrase IC50 = 85.0 nM 7.07 Inhibition of HIV integrase by strand transfer assay 17154493
Human immunodeficiency virus type 1 integrase IC50 = 85.0 nM 7.07 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681
Human immunodeficiency virus type 1 integrase IC50 = 85.0 nM 7.07 Inhibition of HIV1 integrase strand transfer activity 17107799
Human immunodeficiency virus type 1 integrase IC50 = 85.11 nM 7.07 Inhibition of HIV1 integrase strand transfer activity 19327872
Human immunodeficiency virus type 1 integrase IC50 = 85.0 nM 7.07 Inhibition of HIV-1 integrase strand transfer activity by enzymatic assay 35377638
Tripartite terminase subunit 3 IC50 = 1400.0 nM 5.85 Inhibition of human cytomegalovirus pHAR-UL89C expressed in Escherichia coli Ros... 35377638
Human immunodeficiency virus type 1 integrase IC50 = 2600.0 nM 5.58 Inhibition of HIV-1 integrase G140S/Q148K double mutant 37827528
Human immunodeficiency virus 1 IC50 = 5000.0 nM 5.3 Antiviral activity against HIV1 infected MT4 cells by p24 core antigen ELISA in ... 17428043
Human immunodeficiency virus 1 IC50 = 59000.0 nM 4.23 Antiviral activity against HIV1 infected MT4 cells by p24 core antigen ELISA in ... 17428043

Literature References

PubMed DOI Target Context # Activities
17428043 10.1021/jm070027u Unchecked 5
17154493 10.1021/jm060854f Rattus norvegicus 4
17428043 10.1021/jm070027u Rattus norvegicus 3
35377638 10.1021/acs.jmedchem.2c00203 Tripartite terminase subunit 3 3
17428043 10.1021/jm070027u Human immunodeficiency virus 1 2
17154493 10.1021/jm060854f Human immunodeficiency virus type 1 integrase 1
17154493 10.1021/jm060854f Human immunodeficiency virus 1
17154493 10.1021/jm060854f RNA-directed RNA polymerase 1
17428043 10.1021/jm070027u RNA-directed RNA polymerase 1
17428043 10.1021/jm070027u Plasma 1
17428043 10.1021/jm070027u No relevant target 1
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1
17107799 10.1016/j.bmcl.2006.10.054 Human immunodeficiency virus type 1 integrase 1
19327872 10.1016/j.ejmech.2009.03.001 Human immunodeficiency virus type 1 integrase 1
35377638 10.1021/acs.jmedchem.2c00203 Human immunodeficiency virus type 1 integrase 1
37827528 10.1021/acs.jmedchem.3c01280 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine