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Compound Detail

CHEMBL4175999

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COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCCCCCC(=O)NOCc1ccc(B(O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175999
Phase Preclinical
Structure Type MOL
InChI Key IULKRGROLHPFLK-DTQAZKPQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

580.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37BN2O9
MW 580.44

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MV4-11
CHEMBL613835
 IC50 6.16 6.16 700.0 1
U-937
CHEMBL612794
 IC50 5.79 5.79 1610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MV4-11 IC50 = 700.0 nM 6.16 Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... 30034592
U-937 IC50 = 1610.0 nM 5.79 Cytotoxicity against human U937 cells assessed as reduction in cell viability af... 30034592

Literature References

PubMed DOI Target Context # Activities
30034592 10.1021/acsmedchemlett.8b00057 Histone deacetylase 14
30034592 10.1021/acsmedchemlett.8b00057 MV4-11 5
30034592 10.1021/acsmedchemlett.8b00057 U-937 2
30034592 10.1021/acsmedchemlett.8b00057 PBMC 1

Data from ChEMBL 36 via Core Engine