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Compound Detail

CHEMBL5410606

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COc1ccccc1CNC(=O)Cn1c(CCC(=O)O)nc2c(Cl)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5410606
Phase Preclinical
Structure Type MOL
InChI Key YLHSFRZHEMHKAF-UHFFFAOYSA-N
6
Targets
11
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
2.39
ALogP
6
HBA
2
HBD
110.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H20ClN3O5
MW 429.86
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.46

Activity Summary

Kd 8 meas. best 7.1
EC50 2 meas. best 5.72
IC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 Kd 7.1 6.828 80.0 5
Ubiquitin carboxyl-terminal hydrolase 16
CHEMBL4630865
 Kd 5.89 5.89 1300.0 1
HDAC6-ISG15
CHEMBL5482992
 EC50 5.72 5.72 1900.0 1
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 Kd 5.35 5.35 4500.0 1
Ubiquitin carboxyl-terminal hydrolase 5
CHEMBL6158
 IC50 5.1 5.1 8000.0 1
Ubiquitin carboxyl-terminal hydrolase 3
CHEMBL5291515
 Kd 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 Kd = 80.0 nM 7.1 Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged HDAC6 UBD (... 37499118
Histone deacetylase 6 Kd = 84.0 nM 7.08 Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged HDAC6 UBD (... 37499118
Histone deacetylase 6 Kd = 95.0 nM 7.02 Binding affinity to N-terminal His-tagged HDAC6 UBD (1109 to 1213 residues) (unk... 37499118
Histone deacetylase 6 Kd = 260.0 nM 6.58 Binding affinity to full length HDAC6 (1 to 1215 residues) (unknown origin) expr... 37499118
Histone deacetylase 6 Kd = 440.0 nM 6.36 Binding affinity to full length HDAC6 (1 to 1215 residues) (unknown origin) expr... 37499118
Ubiquitin carboxyl-terminal hydrolase 16 Kd = 1300.0 nM 5.89 Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP16 (25 t... 37499118
HDAC6-ISG15 EC50 = 1900.0 nM 5.72 Antagonist activity at N-terminal NanoLuc-tagged HDAC6 (unknown origin)/N-termin... 37499118
Ubiquitin carboxyl-terminal hydrolase 5 Kd = 4500.0 nM 5.35 Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP5 (171 t... 37499118
Ubiquitin carboxyl-terminal hydrolase 5 IC50 = 8000.0 nM 5.1 Antagonist activity at USP5 (1 to 835 residues) (unknown origin) assessed as deu... 37499118
Ubiquitin carboxyl-terminal hydrolase 3 Kd = 11000.0 nM 4.96 Binding affinity to N-terminal Avi-tagged and C-terminal His6-tagged USP3 (1 to ... 37499118
Unchecked EC50 = 20000.0 nM 4.7 Antagonist activity at N-terminal NanoLuc-tagged USP16 R84A/Y117A mutant (unknow... 37499118

Literature References

PubMed DOI Target Context # Activities
37499118 10.1021/acs.jmedchem.3c00314 Histone deacetylase 6 10
37499118 10.1021/acs.jmedchem.3c00314 Unchecked 5
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 3 2
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 5 2
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 16 2
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 33 2
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 13 1
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 20 1
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 39 1
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 49 1
37499118 10.1021/acs.jmedchem.3c00314 Ubiquitin carboxyl-terminal hydrolase 51 1
37499118 10.1021/acs.jmedchem.3c00314 BRCA1-associated protein 1
37499118 10.1021/acs.jmedchem.3c00314 HDAC6-ISG15 1

Data from ChEMBL 36 via Core Engine