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Compound Detail

CHEMBL4576202

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CC(C)C[C@H](NC(=O)CNC(=O)c1cccc(/C=C/C(=O)NO)c1)B1O[C@@H]2[C@@H]3C[C@H](C[C@]2(C)O1)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4576202
Phase Preclinical
Structure Type MOL
InChI Key WAKGJPYDEKJAKC-PAUPOJMRSA-N
15
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38BN3O6
MW 511.43

Activity Summary

IC50 16 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RPMI-8226
CHEMBL614882
 IC50 8.38 8.38 4.2 1
Proteasome
CHEMBL612443
 IC50 8.25 8.25 5.6 1
Histone deacetylase 1
CHEMBL325
 IC50 8.06 8.06 8.8 1
Unchecked
CHEMBL612545
 IC50 7.57 5.935 27.1 2
Histone deacetylase (HDAC1 and HDAC2)
CHEMBL2111429
 IC50 7.15 7.15 71.0 1
U-266
CHEMBL2366315
 IC50 7.05 7.05 88.9 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.89 6.89 128.0 1
KM3/BTZ
CHEMBL4483251
 IC50 6.8 6.8 157.0 1
GES1
CHEMBL4296415
 IC50 6.78 6.78 167.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.09 6.09 819.0 1
Class 1 histone deacetylase
CHEMBL4523988
 IC50 6.07 6.07 860.0 1
HET-1A
CHEMBL4296426
 IC50 5.98 5.98 1040.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.08 5.08 8320.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 4.96 4.96 10900.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RPMI-8226 IC50 = 4.2 nM 8.38 Antiproliferative activity against human RPMI8226 cells incubated for 48 hrs by ... 32267687
Proteasome IC50 = 5.6 nM 8.25 Inhibition of human proteasome pre-incubated for 30 mins before Suc-LLVY-AMC sub... 32267687
Histone deacetylase 1 IC50 = 8.8 nM 8.06 Inhibition of HDAC1 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
Unchecked IC50 = 27.1 nM 7.57 Antiproliferative activity against human KM3 cells incubated for 48 hrs by MTT a... 32267687
Histone deacetylase (HDAC1 and HDAC2) IC50 = 71.0 nM 7.15 Inhibition of HDAC1/2 in human HeLa cell nuclear extracts pre-incubated for 5 mi... 32267687
U-266 IC50 = 88.9 nM 7.05 Antiproliferative activity against human U266 cells incubated for 48 hrs by MTT ... 32267687
Histone deacetylase 6 IC50 = 128.0 nM 6.89 Inhibition of HDAC6 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
KM3/BTZ IC50 = 157.0 nM 6.8 Antiproliferative activity against bortezomib resistant human KM3/BTZ cells incu... 32267687
GES1 IC50 = 167.0 nM 6.78 Antiproliferative activity against human GES-1 cells incubated for 48 hrs by MTT... 32267687
Histone deacetylase 8 IC50 = 819.0 nM 6.09 Inhibition of HDAC8 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
Class 1 histone deacetylase IC50 = 860.0 nM 6.07 Inhibition of class 1 HDAC n human HeLa cell nuclear extracts pre-incubated for ... 32267687
HET-1A IC50 = 1040.0 nM 5.98 Antiproliferative activity against human HET-1A cells incubated for 48 hrs by MT... 32267687
Histone deacetylase 2 IC50 = 8320.0 nM 5.08 Inhibition of HDAC2 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
Histone deacetylase 3 IC50 = 10900.0 nM 4.96 Inhibition of HDAC3 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
Histone deacetylase 4 IC50 = 11100.0 nM 4.96 Inhibition of HDAC4 (unknown origin) pre-incubated for 5 mins before fluorogenic... 32267687
Unchecked IC50 = 49800.0 nM 4.3 Inhibition of class 2 HDAC n human HeLa cell nuclear extracts pre-incubated for ... 32267687

Literature References

PubMed DOI Target Context # Activities
32267687 10.1021/acs.jmedchem.9b02161 KM3/BTZ 12
32267687 10.1021/acs.jmedchem.9b02161 RPMI-8226 6
32267687 10.1021/acs.jmedchem.9b02161 Unchecked 4
32267687 10.1021/acs.jmedchem.9b02161 Class 1 histone deacetylase 2
32267687 10.1021/acs.jmedchem.9b02161 Proteasome 2
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 3 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 4 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 6 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 8 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase (HDAC1 and HDAC2) 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 2 1
32267687 10.1021/acs.jmedchem.9b02161 Histone deacetylase 1 1
32267687 10.1021/acs.jmedchem.9b02161 U-266 1
32267687 10.1021/acs.jmedchem.9b02161 HUVEC 1
32267687 10.1021/acs.jmedchem.9b02161 GES1 1
32267687 10.1021/acs.jmedchem.9b02161 L02 1
32267687 10.1021/acs.jmedchem.9b02161 HET-1A 1

Data from ChEMBL 36 via Core Engine