Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL353498

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2SSc2ccccc2C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353498
Phase Preclinical
Structure Type MOL
InChI Key RDSDUGCYVSQELJ-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
3.73
ALogP
8
HBA
4
HBD
178.5
PSA (Ų)
0.16
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30N4O6S4
MW 670.86
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.72

Activity Summary

Ki 6 meas. best 6.14
EC50 1 meas. best 6.39
IC50 1 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.39 6.39 410.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.14 6.14 724.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.37 5.37 4265.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 5.31 5.31 4860.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.28 4.28 52800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 410.0 nM 6.39 Effective antiviral concentration against HIV-1 infected CEM-SS cells 9888834
Carbonic anhydrase 9 Ki = 724.0 nM 6.14 Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 9 Ki = 724.0 nM 6.14 Inhibition of human carbonic anhydrase 9 by stopped flow technique 18348513
Carbonic anhydrase 1 Ki = 4265.0 nM 5.37 Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 1 Ki = 4265.0 nM 5.37 Inhibition of human carbonic anhydrase 1 by stopped flow technique 18348513
Carbonic anhydrase 2 Ki = 4860.0 nM 5.31 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16942027
Carbonic anhydrase 2 Ki = 4860.0 nM 5.31 Inhibition of human carbonic anhydrase 2 by stopped flow technique 18348513
Human immunodeficiency virus 1 IC50 = 52800.0 nM 4.28 Antiviral activity against HIV-1 infected CEM-SS cells was determined in XTT cyt... 9888834

Literature References

PubMed DOI Target Context # Activities
9888834 10.1021/jm9802517 Human immunodeficiency virus 1 3
18348513 10.1021/jm701526d Unchecked 2
9888834 10.1021/jm9802517 ADMET 1
16942027 10.1021/jm060531j Carbonic anhydrases; II & IX 1
16942027 10.1021/jm060531j Carbonic anhydrase 9 1
16942027 10.1021/jm060531j Carbonic anhydrase 2 1
16942027 10.1021/jm060531j Carbonic anhydrase 1 1
18348513 10.1021/jm701526d Carbonic anhydrase 1 1
18348513 10.1021/jm701526d Carbonic anhydrase 2 1
18348513 10.1021/jm701526d Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine