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Compound Detail

CHEMBL5853881

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COc1ccc2c(c1)C(=O)N(CCCCCC(=O)NO)c1ccccc1S2(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5853881
Phase Preclinical
Structure Type MOL
InChI Key MRIGHUMOWXZEEI-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.55
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O6S
MW 418.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.1 9.1 0.8 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.92 8.92 1.2 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.89 8.89 1.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.7 8.7 2.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.55 5.55 2840.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.42 5.42 3850.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.03 5.03 9450.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.01 5.01 9650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.8 nM 9.1 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 6 IC50 = 1.2 nM 8.92 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 3 IC50 = 1.3 nM 8.89 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 2 IC50 = 2.0 nM 8.7 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 8 IC50 = 2840.0 nM 5.55 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 5 IC50 = 3850.0 nM 5.42 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 4 IC50 = 9450.0 nM 5.03 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 7 IC50 = 9650.0 nM 5.01 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -

Data from ChEMBL 36 via Core Engine