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Compound Detail

CHEMBL285527

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O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285527
Phase Preclinical
Structure Type MOL
InChI Key FWEOQOXTVHGIFQ-UHFFFAOYSA-N
6
Targets
25
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.83
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H13NO3S
MW 299.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

Kd 18 meas. best 6.82
IC50 5 meas. best 5.92
Ki 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, adipocyte
CHEMBL2083
 Kd 6.82 6.82 150.0 1
Fatty acid-binding protein, adipocyte
CHEMBL2083
 Ki 6.0 6.0 1000.0 1
Transthyretin
CHEMBL3194
 Kd 5.96 5.509 1100.0 10
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 Kd 5.5 5.34 3200.0 3
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19470.0 1
Cyclin-dependent kinase 2
CHEMBL301
 Kd 4.43 4.43 37000.0 4
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.04 4.04 91000.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 4.04 4.04 91000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, adipocyte Kd = 150.0 nM 6.82 Binding affinity to aFABP 17502136
Fatty acid-binding protein, adipocyte Ki = 1000.0 nM 6.0 Displacement of [3H]2,3-bis[(2,4-dichlorobenzyl)oxy]benzoic acid from aFABP 17502136
Transthyretin Kd = 1100.0 nM 5.96 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Transthyretin Kd = 1100.0 nM 5.96 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Mitogen-activated protein kinase 14 IC50 = 1200.0 nM 5.92 Inhibition of p38alpha (unknown origin) using biotinylated maltose peptide as su... 30817889
Transthyretin Kd = 1400.0 nM 5.85 Binding affinity to human recombinant TTR V30M mutant denominated hormone bindin... 19954984
Transthyretin Kd = 1800.0 nM 5.75 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Unchecked Kd = 3200.0 nM 5.5 Binding affinity to human recombinant TTR T119M mutant denominated hormone bindi... 19954984
Transthyretin Kd = 4300.0 nM 5.37 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Unchecked Kd = 4500.0 nM 5.35 Binding affinity to human recombinant TTR T119M mutant denominated hormone bindi... 19954984
Transthyretin Kd = 4800.0 nM 5.32 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Transthyretin Kd = 4800.0 nM 5.32 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Transthyretin Kd = 5200.0 nM 5.28 Binding affinity to human recombinant TTR V30M mutant denominated hormone bindin... 19954984
Transthyretin Kd = 5200.0 nM 5.28 Binding affinity to human recombinant TTR V30M mutant denominated hormone bindin... 19954984
Unchecked Kd = 6700.0 nM 5.17 Binding affinity to human recombinant TTR T119M mutant denominated hormone bindi... 19954984
Transthyretin Kd = 10000.0 nM 5.0 Binding affinity to wild type human TTR denominated hormone binding site express... 19954984
Unchecked IC50 = 19470.0 nM 4.71 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Cyclin-dependent kinase 2 Kd = 37000.0 nM 4.43 Binding affinity to human Cdk2 by fluorescence spectroscopy 22004849
Cyclin-dependent kinase 2 Kd = 37000.0 nM 4.43 Binding affinity to CDK2 (unknown origin) 30639897
Cyclin-dependent kinase 2 Kd = 37000.0 nM 4.43 Binding affinity to human CDK2 (1 to 298 residues) expressed in Escherichia coli... 35235745

Literature References

PubMed DOI Target Context # Activities
19954984 10.1016/j.bmc.2009.11.025 Transthyretin 13
11931626 10.1021/jm010533y Beta-lactamase 4
19954984 10.1016/j.bmc.2009.11.025 Unchecked 4
17502136 10.1016/j.bmcl.2006.12.044 Fatty acid-binding protein, adipocyte 2
31074269 10.1021/acs.jmedchem.9b00258 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30817889 10.1021/acs.jmedchem.8b01749 Mitogen-activated protein kinase 14 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 2 1
35235745 10.1021/acs.jmedchem.1c02190 CDK2/Cyclin A2 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 2 1
30639897 10.1016/j.ejmech.2019.01.003 CDK2/Cyclin A2 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30817889 10.1021/acs.jmedchem.8b01749 Mitogen-activated protein kinase 13 1
30817889 10.1021/acs.jmedchem.8b01749 Mitogen-activated protein kinase 12 1
30817889 10.1021/acs.jmedchem.8b01749 Mitogen-activated protein kinase 11 1
7310833 10.1021/jm00144a035 Choline O-acetyltransferase 1
- 10.1039/C4MD00364K Cyclin-dependent kinase 2 1
22004849 10.1016/j.bmc.2011.09.049 Cyclin-dependent kinase 2 1
11931626 10.1021/jm010533y Unchecked 1

Data from ChEMBL 36 via Core Engine