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Compound Detail

CHEMBL5279102

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CC(C)C[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279102
Phase Preclinical
Structure Type MOL
InChI Key LXRBPWHQMGKMRT-GOSISDBHSA-N
6
Targets
11
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.98
ALogP
6
HBA
2
HBD
107.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H28F3N5O2S
MW 507.58
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 8.7
EC50 2 meas. best 10.78
Kd 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 21
CHEMBL2157852
 EC50 10.78 10.4 0.0 2
Ubiquitin carboxyl-terminal hydrolase 21
CHEMBL2157852
 IC50 8.7 8.46 2.0 2
Ubiquitin carboxyl-terminal hydrolase 21
CHEMBL2157852
 Kd 8.66 8.66 2.2 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.4 6.4 400.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.34 5.34 4600.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 5.33 5.33 4700.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.12 5.12 7610.0 1
MAP kinase-activated protein kinase 5
CHEMBL3094
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 63.33 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 21 EC50 = 0.0166 nM 10.78 Inhibition of full-length human USP21 transfected in human HEK293T cells co-tran... 36802665
Ubiquitin carboxyl-terminal hydrolase 21 EC50 = 0.095 nM 10.02 Binding affinity to C-terminally NanoLuc HiBiT-tagged USP21 transfected in human... 36802665
Ubiquitin carboxyl-terminal hydrolase 21 IC50 = 2.0 nM 8.7 Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincu... 36802665
Ubiquitin carboxyl-terminal hydrolase 21 Kd = 2.2 nM 8.66 Binding affinity to recombinant human N-terminal His6-tagged USP21 (209 to 563 r... 36802665
Ubiquitin carboxyl-terminal hydrolase 21 IC50 = 6.0 nM 8.22 Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amid... 36802665
Cytochrome P450 3A4 IC50 = 400.0 nM 6.4 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by L... 36802665
Cytochrome P450 3A4 IC50 = 400.0 nM 6.4 Time dependent inhibition of CYP3A4 in human liver microsomes using midazolam as... 36802665
Cytochrome P450 2D6 IC50 = 4600.0 nM 5.34 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 36802665
Cytochrome P450 2C8 IC50 = 4700.0 nM 5.33 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by... 36802665
Acetylcholinesterase IC50 = 7610.0 nM 5.12 Inhibition of acetyl cholinesterase (unknown origin) 36802665
MAP kinase-activated protein kinase 5 IC50 = 8600.0 nM 5.07 Inhibition of human PRAK 36802665

Literature References

PubMed DOI Target Context # Activities
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 21 13
36802665 10.1021/acs.jmedchem.2c01933 ADMET 7
36802665 10.1021/acs.jmedchem.2c01933 No relevant target 5
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 5 3
36802665 10.1021/acs.jmedchem.2c01933 Unchecked 2
36802665 10.1021/acs.jmedchem.2c01933 AMSH-like protease 2
36802665 10.1021/acs.jmedchem.2c01933 Acetylcholinesterase 2
36802665 10.1021/acs.jmedchem.2c01933 Cytochrome P450 3A4 2
36802665 10.1021/acs.jmedchem.2c01933 MAP kinase-activated protein kinase 5 2
36802665 10.1021/acs.jmedchem.2c01933 High affinity nerve growth factor receptor 2
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 10 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 2 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 4 1
36802665 10.1021/acs.jmedchem.2c01933 U2OS 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 6 1
36802665 10.1021/acs.jmedchem.2c01933 A549 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 9X 1
36802665 10.1021/acs.jmedchem.2c01933 Ubiquitin carboxyl-terminal hydrolase 11 1
36802665 10.1021/acs.jmedchem.2c01933 MOLM-13 1

Data from ChEMBL 36 via Core Engine