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Compound Detail

CHEMBL4166283

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Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)c(F)c3)sc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166283
Phase Preclinical
Structure Type MOL
InChI Key HGSLLSJZVGUOGE-UWTIGNOOSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.20
ALogP
7
HBA
3
HBD
96.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN6OS
MW 454.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.42

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 28
CHEMBL2157853
 IC50 6.7 6.2067 200.0 3
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1
Ubiquitin carboxyl-terminal hydrolase 25
CHEMBL4295975
 IC50 5.7 5.46 2000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of recombinant human His6-tagged USP28-5 (1 to 1077 residues) using U... 29259735
Ubiquitin carboxyl-terminal hydrolase 28 IC50 = 200.0 nM 6.7 Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (un... -
Ubiquitin carboxyl-terminal hydrolase 28 IC50 = 1100.0 nM 5.96 Biochemical Assay: USP28: Each assay was performed in a final volume of 20 μL in... -
Ubiquitin carboxyl-terminal hydrolase 28 IC50 = 1100.0 nM 5.96 Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP28 Activity: Each assay ... -
Ubiquitin carboxyl-terminal hydrolase 25 IC50 = 2000.0 nM 5.7 Inhibition of recombinant human His6-tagged USP25 expressed in baculovirus infec... 29259735
Ubiquitin carboxyl-terminal hydrolase 25 IC50 = 2000.0 nM 5.7 Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rh... -
Ubiquitin carboxyl-terminal hydrolase 25 IC50 = 6000.0 nM 5.22 Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in a... -
Ubiquitin carboxyl-terminal hydrolase 25 IC50 = 6000.0 nM 5.22 Biochemical Assay: Ubiquitin-Rhodamine 110 Assay for USP25 Activity: The assay w... -

Literature References

PubMed DOI Target Context # Activities
29259735 10.1021/acsmedchemlett.7b00449 Ubiquitin carboxyl-terminal hydrolase 25 1
29259735 10.1021/acsmedchemlett.7b00449 Unchecked 1

Data from ChEMBL 36 via Core Engine