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Compound Detail

CHEMBL1923233

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CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923233
Phase Preclinical
Structure Type MOL
InChI Key LIDOPKHSVQTSJY-VMEIHUARSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
4.41
ALogP
3
HBA
1
HBD
65.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18BrN3O
MW 384.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.14

Activity Summary

IC50 14 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 5.96 800.0 4
U-266
CHEMBL2366315
 IC50 5.89 5.89 1300.0 1
A-375
CHEMBL613859
 IC50 5.77 5.77 1700.0 1
K562
CHEMBL385
 IC50 5.62 5.62 2400.0 1
Ubiquitin carboxyl-terminal hydrolase 9X
CHEMBL2406899
 IC50 5.6 5.398 2500.0 5
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 IC50 5.52 5.52 3000.0 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
CHEMBL6159
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 800.0 nM 6.1 Cytotoxicity against human Mino cells after 72 hrs by MTT assay 24457091
NON-PROTEIN TARGET IC50 = 1000.0 nM 6.0 Antitumor activity against human MM1 cells after 24 to 72 hrs by MTT assay 22036213
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against human MM1S cells after 72 hrs by MTT assay 24457091
U-266 IC50 = 1300.0 nM 5.89 Antitumor activity against human U266 cells after 24 to 72 hrs by MTT assay 22036213
NON-PROTEIN TARGET IC50 = 1500.0 nM 5.82 Antitumor activity against human OCI-My4 cells after 24 to 72 hrs by MTT assay 22036213
A-375 IC50 = 1700.0 nM 5.77 Cytotoxicity against human A375 cells after 72 hrs by MTT assay 24457091
K562 IC50 = 2400.0 nM 5.62 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 24457091
Ubiquitin carboxyl-terminal hydrolase 9X IC50 = 2500.0 nM 5.6 Inhibition of USP9x (unknown origin) 32092586
Ubiquitin carboxyl-terminal hydrolase isozyme L1 IC50 = 3000.0 nM 5.52 Inhibition of UCH-L1 in human Z138 cells after 1 hr by immunoblotting analysis 23791076
Ubiquitin carboxyl-terminal hydrolase 9X IC50 = 3000.0 nM 5.52 Inhibition of USP9x in human Z138 cells after 1 hr by immunoblotting analysis 23791076
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 3000.0 nM 5.52 Inhibition of USP5 in human Z138 cells after 1 hr by immunoblotting analysis 23791076
Ubiquitin carboxyl-terminal hydrolase 9X IC50 = 4800.0 nM 5.32 Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1... -
Ubiquitin carboxyl-terminal hydrolase 9X IC50 = 4800.0 nM 5.32 Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x (1553 to 1960 amino... -
Ubiquitin carboxyl-terminal hydrolase 9X IC50 = 5900.0 nM 5.23 Inhibition of human recombinant N-terminal His6-Smt3-fusion-tagged Usp9x catalyt... 24457091

Literature References

PubMed DOI Target Context # Activities
24457091 10.1016/j.bmc.2013.12.048 NON-PROTEIN TARGET 3
24457091 10.1016/j.bmc.2013.12.048 Ubiquitin carboxyl-terminal hydrolase 9X 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22036213 10.1016/j.bmc.2011.09.057 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
30528168 10.1016/j.bmcl.2018.11.055 Ubiquitin carboxyl-terminal hydrolase 9X 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 9X 1
32092586 10.1016/j.ejmech.2020.112107 No relevant target 1
34648286 10.1021/acs.jmedchem.1c00889 Ubiquitin carboxyl-terminal hydrolase 5 1
34648286 10.1021/acs.jmedchem.1c00889 Ubiquitin carboxyl-terminal hydrolase isozyme L1 1
34648286 10.1021/acs.jmedchem.1c00889 Ubiquitin carboxyl-terminal hydrolase 9X 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30528168 10.1016/j.bmcl.2018.11.055 Ubiquitin carboxyl-terminal hydrolase 7 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24457091 10.1016/j.bmc.2013.12.048 K562 1
24457091 10.1016/j.bmc.2013.12.048 A-375 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 5 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase 9X 1
23791076 10.1016/j.bmcl.2013.05.093 Ubiquitin carboxyl-terminal hydrolase isozyme L1 1

Data from ChEMBL 36 via Core Engine