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Compound Detail

CHEMBL4089402

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089402
Phase Preclinical
Structure Type MOL
InChI Key XAITXWKIZVTOCT-VXKWHMMOSA-N
13
Targets
14
Activities
1
Assay Types
7
PK Parameters
17
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32BN3O4
MW 437.35

Activity Summary

IC50 14 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 8.4 8.4 4.0 1
HCT-116
CHEMBL394
 IC50 8.13 8.13 7.3 1
HL-60
CHEMBL383
 IC50 8.11 8.11 7.7 1
HepG2
CHEMBL395
 IC50 8.08 8.08 8.4 1
BEL-7404 tumor cell line
CHEMBL614280
 IC50 7.86 7.86 13.8 1
MKN-45
CHEMBL614354
 IC50 7.81 7.81 15.5 1
MDA-MB-231
CHEMBL400
 IC50 7.75 7.75 17.7 1
Proteasome component C5
CHEMBL4208
 IC50 7.7 7.7 20.0 1
SK-OV-3
CHEMBL614925
 IC50 7.59 7.59 25.9 1
Unchecked
CHEMBL612545
 IC50 7.43 7.43 37.1 1
SW1990
CHEMBL1075592
 IC50 7.05 7.05 89.3 1
Proteasome Macropain subunit
CHEMBL3492
 IC50 5.62 5.62 2380.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3826.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 878.0 ng.hr.mL-1 Rattus norvegicus
AUC 907.0 ng.hr.mL-1 Rattus norvegicus
AUC 3.19 % Rattus norvegicus
CL 55.5 mL.min-1.kg-1 Rattus norvegicus
MRT 1.2 hr Rattus norvegicus
T1/2 1.96 hr Rattus norvegicus
Vd 9.44 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 3.962 nM 8.4 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 27769033
HCT-116 IC50 = 7.32 nM 8.13 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 27769033
HL-60 IC50 = 7.71 nM 8.11 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 27769033
HepG2 IC50 = 8.38 nM 8.08 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 27769033
BEL-7404 tumor cell line IC50 = 13.75 nM 7.86 Antiproliferative activity against human Bel7404 cells after 72 hrs by MTT assay 27769033
MKN-45 IC50 = 15.52 nM 7.81 Antiproliferative activity against human MKN45 cells after 72 hrs by MTT assay 27769033
MDA-MB-231 IC50 = 17.74 nM 7.75 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... 27769033
Proteasome component C5 IC50 = 20.0 nM 7.7 Inhibition of caspase-like activity of 20S proteasome in human HL60 cells using ... 27769033
SK-OV-3 IC50 = 25.88 nM 7.59 Antiproliferative activity against human SKOV3 cells after 72 hrs by MTT assay 27769033
Unchecked IC50 = 37.11 nM 7.43 Antiproliferative activity against human 95-D cells after 72 hrs by MTT assay 27769033
SW1990 IC50 = 89.34 nM 7.05 Antiproliferative activity against human SW1990 cells after 72 hrs by MTT assay 27769033
Proteasome Macropain subunit IC50 = 2380.0 nM 5.62 Inhibition of trypsin-like activity of 20S proteasome in human HL60 cells using ... 27769033
A549 IC50 = 3826.15 nM 5.42 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 27769033

Literature References

PubMed DOI Target Context # Activities
27769033 10.1016/j.ejmech.2016.10.023 BEL-7404 tumor cell line 26
27769033 10.1016/j.ejmech.2016.10.023 Mus musculus 24
27769033 10.1016/j.ejmech.2016.10.023 Plasma 8
27769033 10.1016/j.ejmech.2016.10.023 Rattus norvegicus 8
27769033 10.1016/j.ejmech.2016.10.023 MKN-45 1
27769033 10.1016/j.ejmech.2016.10.023 Proteasome component C5 1
27769033 10.1016/j.ejmech.2016.10.023 Proteasome Macropain subunit 1
27769033 10.1016/j.ejmech.2016.10.023 SW1990 1
27769033 10.1016/j.ejmech.2016.10.023 MDA-MB-231 1
27769033 10.1016/j.ejmech.2016.10.023 SK-OV-3 1
27769033 10.1016/j.ejmech.2016.10.023 HL-60 1
27769033 10.1016/j.ejmech.2016.10.023 HCT-116 1
27769033 10.1016/j.ejmech.2016.10.023 Unchecked 1
27769033 10.1016/j.ejmech.2016.10.023 A549 1
27769033 10.1016/j.ejmech.2016.10.023 MGC-803 1
27769033 10.1016/j.ejmech.2016.10.023 HepG2 1
27769033 10.1016/j.ejmech.2016.10.023 Proteasome Macropain subunit MB1 1

Data from ChEMBL 36 via Core Engine