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Compound Detail

CHEMBL602048

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CC(C)(C)c1cc(CC2SC(=O)N=C2O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL602048
Phase Preclinical
Structure Type MOL
InChI Key QDYYSPGKYXWGSL-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
4.72
ALogP
3
HBA
2
HBD
69.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25NO3S
MW 335.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

IC50 6 meas. best 6.05
Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDGSH iron-sulfur domain-containing protein 1
CHEMBL1795168
 Ki 6.5 6.5 315.0 1
CDGSH iron-sulfur domain-containing protein 1
CHEMBL3308979
 IC50 6.05 6.05 900.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.62 5.62 2380.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1
CDGSH iron-sulfur domain-containing protein 1
CHEMBL1795168
 IC50 5.13 5.13 7360.0 2
CDGSH iron-sulfur domain-containing protein 2
CHEMBL4523399
 IC50 4.53 4.53 29770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDGSH iron-sulfur domain-containing protein 1 Ki = 315.0 nM 6.5 Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... 27687671
CDGSH iron-sulfur domain-containing protein 1 IC50 = 900.0 nM 6.05 Displacement of [3H]rosiglitazone from rat liver mitochondrial mitoNEET by scint... 20064719
Unchecked IC50 = 2400.0 nM 5.62 Inhibition of respiration in Sprague-Dawley rat mitochondria assessed as reducti... 20064719
Amine oxidase [flavin-containing] B IC50 = 2380.0 nM 5.62 Inhibition of human recombinant MAOB by amplex red assay 21742494
CDGSH iron-sulfur domain-containing protein 1 IC50 = 7360.0 nM 5.13 Displacement of [3H]-rosiglitazone from human recombinant C-terminal His-tagged ... 21782425
CDGSH iron-sulfur domain-containing protein 1 IC50 = 7360.0 nM 5.13 Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged M... 27687671
CDGSH iron-sulfur domain-containing protein 2 IC50 = 29770.0 nM 4.53 Binding affinity to recombinant human N-terminal His6-tagged NAF1 expressed in E... 30770154

Literature References

PubMed DOI Target Context # Activities
30770154 10.1016/j.bmcl.2019.01.041 CDGSH iron-sulfur domain-containing protein 2 3
20064719 10.1016/j.bmcl.2009.12.088 Unchecked 2
20064719 10.1016/j.bmcl.2009.12.088 SH-SY5Y 2
21742494 10.1016/j.bmcl.2011.06.060 Mus musculus 2
27687671 10.1016/j.bmcl.2016.09.009 CDGSH iron-sulfur domain-containing protein 1 2
20064719 10.1016/j.bmcl.2009.12.088 CDGSH iron-sulfur domain-containing protein 1 1
21742494 10.1016/j.bmcl.2011.06.060 Amine oxidase [flavin-containing] B 1
21742494 10.1016/j.bmcl.2011.06.060 Amine oxidase [flavin-containing] A 1
21782425 10.1016/j.bmcl.2011.06.111 CDGSH iron-sulfur domain-containing protein 1 1

Data from ChEMBL 36 via Core Engine