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Compound Detail

CHEMBL5618301

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CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5618301
Phase Preclinical
Structure Type MOL
InChI Key WQXODHHFTYPTME-UHFFFAOYSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

662.8
MW (Da)
6.65
ALogP
9
HBA
4
HBD
146.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33F3N6O4S2
MW 662.76
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.15

Activity Summary

IC50 11 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.77 8.6467 1.7 3
Histone deacetylase 6
CHEMBL1865
 IC50 7.81 7.555 15.6 2
Histone deacetylase 1
CHEMBL325
 IC50 7.81 7.06 15.6 2
HCT-116
CHEMBL394
 IC50 6.51 6.51 310.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.13 6.13 740.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.03 6.03 930.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 1.71 nM 8.77 Inhibition of wild type BRAF (unknown origin) 37875056
Serine/threonine-protein kinase B-raf IC50 = 1.71 nM 8.77 Inhibition of BRAF V600E mutant (unknown origin) 37875056
Serine/threonine-protein kinase B-raf IC50 = 4.0 nM 8.4 Inhibition of wild type B-RAF (unknown origin) 38857566
Histone deacetylase 6 IC50 = 15.59 nM 7.81 Inhibition of HDAC6 (unknown origin) 37875056
Histone deacetylase 1 IC50 = 15.59 nM 7.81 Inhibition of HDAC1 (unknown origin) 37875056
Histone deacetylase 6 IC50 = 50.0 nM 7.3 Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate incubated... 38857566
HCT-116 IC50 = 310.0 nM 6.51 Antiproliferative activity against human HCT-116 cells 37875056
Histone deacetylase 1 IC50 = 490.0 nM 6.31 Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate incubated... 38857566
Histone deacetylase 2 IC50 = 740.0 nM 6.13 Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate incubated... 38857566
Histone deacetylase 3 IC50 = 930.0 nM 6.03 Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate incubated... 38857566
Histone deacetylase 7 IC50 = 3000.0 nM 5.52 Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate incubated... 38857566

Literature References

PubMed DOI Target Context # Activities
37875056 10.1016/j.ejmech.2023.115879 Serine/threonine-protein kinase B-raf 2
37875056 10.1016/j.ejmech.2023.115879 HCT-116 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 6 1
37875056 10.1016/j.ejmech.2023.115879 Histone deacetylase 1 1
38857566 10.1016/j.ejmech.2024.116571 Serine/threonine-protein kinase B-raf 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 1 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 2 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 3 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 4 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 5 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 6 1
38857566 10.1016/j.ejmech.2024.116571 Histone deacetylase 7 1

Data from ChEMBL 36 via Core Engine