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Compound Detail

CHEMBL32865

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O=C(c1cc(Cc2ccccc2)cc(CN2CCCS2(=O)=O)c1)c1ncc2cccnc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32865
Phase Preclinical
Structure Type MOL
InChI Key UMPCIKHDGHZMJR-UHFFFAOYSA-N
1
Targets
7
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.69
ALogP
6
HBA
1
HBD
100.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N3O4S
MW 473.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 8.0
EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.0 8.0 10.0 5
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 EC50 6.85 6.85 140.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1170.0 nM Rattus norvegicus
T1/2 9.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibitory activity against HIV-1 integrase 15006380
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Compound was tested for its ability to inhibit the strand transfer of the integr... 12570367
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibitory concentration against integrase-catalysed strand transfer 15743172
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibition of recombinant HIV1 integrase strand transfer activity by high throug... 18646746
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibition of HIV-1 integrase DTG-resistant R263K mutant 37827528
Human immunodeficiency virus type 1 integrase EC50 = 140.0 nM 6.85 Potency of compound was tested against HIV-1- containing integrase mutations (NL... 12570367

Literature References

PubMed DOI Target Context # Activities
12570367 10.1021/jm025553u Human immunodeficiency virus type 1 integrase 3
12570367 10.1021/jm025553u MT4 2
12570367 10.1021/jm025553u Rattus norvegicus 2
15743172 10.1021/jm040158k Human immunodeficiency virus type 1 integrase 2
15006380 10.1016/j.bmcl.2004.01.027 Human immunodeficiency virus type 1 integrase 1
17367896 10.1016/j.ejmech.2007.01.024 Human immunodeficiency virus type 1 integrase 1
18646746 10.1021/jm8001422 Human immunodeficiency virus type 1 integrase 1
18646746 10.1021/jm8001422 Human immunodeficiency virus 1 1
30445266 10.1016/j.ejmech.2018.10.071 Human immunodeficiency virus 1 1
37827528 10.1021/acs.jmedchem.3c01280 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine