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Compound Detail

CHEMBL3775671

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COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775671
Phase Preclinical
Structure Type MOL
InChI Key VEWFTYOFWIXCIO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.23
ALogP
6
HBA
0
HBD
82.0
PSA (Ų)
0.63
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 C15H15NO5S
MW 321.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.15

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 IC50 5.7 5.7 1980.0 6
Histone acetyltransferase KAT2A
CHEMBL5501
 IC50 4.47 4.47 33900.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 4.46 4.46 34700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 IC50 = 1980.0 nM 5.7 Inhibition of recombinant p300 catalytic domain (unknown origin) using N-termina... 26701186
Histone acetyltransferase p300 IC50 = 1980.0 nM 5.7 Inhibition of p300 catalytic domain (unknown origin) using histone H3 as substra... 28505447
Histone acetyltransferase p300 IC50 = 2000.0 nM 5.7 Inhibition of recombinant p300 catalytic domain (unknown origin) using histone H... 32314924
Histone acetyltransferase p300 IC50 = 1980.0 nM 5.7 Inhibition of P300 (unknown origin) using histone H3 as substrate by fluorescenc... 31195169
Histone acetyltransferase p300 IC50 = 1980.0 nM 5.7 Inhibition of P300 catalytic domain (unknown origin) using histone H3 and [acety... 33045661
Histone acetyltransferase p300 IC50 = 2000.0 nM 5.7 Inhibition of human p300 HAT catalytic domain using histone H3 peptide and acety... 35512565
Histone acetyltransferase KAT2A IC50 = 33900.0 nM 4.47 Inhibition of GCN5 (unknown origin) using N-terminal histone H3 substrate by rad... 26701186
Histone acetyltransferase KAT2B IC50 = 34700.0 nM 4.46 Inhibition of PCAF (unknown origin) using N-terminal histone H3 substrate by rad... 26701186

Literature References

PubMed DOI Target Context # Activities
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase p300 2
31195169 10.1016/j.ejmech.2019.05.078 Histone acetyltransferase p300 2
26701186 10.1021/acs.jmedchem.5b01502 CREB-binding protein 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT2A 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT2B 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT5 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT7 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT6B 1
28505447 10.1021/acs.jmedchem.6b01817 Histone acetyltransferase p300 1
32314924 10.1021/acs.jmedchem.9b02164 Histone acetyltransferase p300 1
33045661 10.1016/j.ejmech.2020.112861 Histone acetyltransferase p300 1
33045661 10.1016/j.ejmech.2020.112861 MDA-MB-231 1
35512565 10.1016/j.ejmech.2022.114407 Histone acetyltransferase p300 1

Data from ChEMBL 36 via Core Engine