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Compound Detail

CHEMBL2030281

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O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2030281
Phase Preclinical
Structure Type MOL
InChI Key UGODIOOKONOGOI-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.77
ALogP
6
HBA
3
HBD
108.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16N4O3S2
MW 448.53
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

IC50 9 meas. best 6.82
Kd 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.82 6.61 150.0 2
Unchecked
CHEMBL612545
 IC50 6.52 6.11 300.0 2
Histone acetyltransferase p300
CHEMBL3784
 IC50 6.29 6.29 510.0 1
Histone acetyltransferase RTT109
CHEMBL3414417
 IC50 6.17 5.75 670.0 3
Histone acetyltransferase GCN5
CHEMBL4669
 IC50 5.6 5.6 2500.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 150.0 nM 6.82 Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by EL... 22537109
Unchecked IC50 = 300.0 nM 6.52 Inhibition of chymotrypsin-like activity of proteasome by fluorogenic assay 22220566
Serine/threonine-protein kinase B-raf IC50 = 400.0 nM 6.4 Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA... 22537109
Histone acetyltransferase p300 IC50 = 510.0 nM 6.29 Inhibition of recombinant histone acetyltransferase p300 (unknown origin) using ... 25634295
Histone acetyltransferase RTT109 IC50 = 670.0 nM 6.17 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Histone acetyltransferase RTT109 IC50 = 1500.0 nM 5.82 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of trypsin-like activity of proteasome by fluorogenic assay 22220566
Histone acetyltransferase GCN5 IC50 = 2500.0 nM 5.6 Inhibition of yeast histone acetyltransferase Gcn5-Ada2-Ada3 complex using tetra... 25634295
Keap1/Nrf2 Kd = 3600.0 nM 5.44 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449
Histone acetyltransferase RTT109 IC50 = 5500.0 nM 5.26 Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acet... 25634295

Literature References

PubMed DOI Target Context # Activities
25634295 10.1021/jm5019093 No relevant target 6
25634295 10.1021/jm5019093 Histone acetyltransferase RTT109 6
22220566 10.1021/jm201118h Unchecked 3
22537109 10.1021/jm3004416 Serine/threonine-protein kinase B-raf 2
25634295 10.1021/jm5019093 Histone acetyltransferase p300 2
25634295 10.1021/jm5019093 Histone acetyltransferase GCN5 2
25634295 10.1021/jm5019093 Lupus La protein 2
24417449 10.1021/jm4017174 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine