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Compound Detail

CHEMBL5398929

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Cc1ccc2c(N)c(C(=O)N[C@H]3CCc4cc(N5CC6CCC(C5)N6)ccc4C3)sc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398929
Phase Preclinical
Structure Type MOL
InChI Key UZKKSCQGVUDMFY-VIQWUECVSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.41
ALogP
6
HBA
3
HBD
83.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5OS
MW 447.61
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

IC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LS174T
CHEMBL614097
 IC50 7.16 7.16 70.0 1
Ubiquitin carboxyl-terminal hydrolase 28
CHEMBL2157853
 IC50 6.96 6.96 110.0 2
NCI-H226
CHEMBL614740
 IC50 6.82 6.82 150.0 1
HCT-116
CHEMBL394
 IC50 6.72 6.72 190.0 1
Calu-1
CHEMBL613505
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LS174T IC50 = 70.0 nM 7.16 Antiproliferative activity against human LS174T cells assessed as cell growth in... 37075624
Ubiquitin carboxyl-terminal hydrolase 28 IC50 = 110.0 nM 6.96 Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escheric... 37075624
Ubiquitin carboxyl-terminal hydrolase 28 IC50 = 110.0 nM 6.96 Inhibition of human recombinant UP28 38262120
NCI-H226 IC50 = 150.0 nM 6.82 Antiproliferative activity against human NCI-H226 cells assessed as cell growth ... 37075624
HCT-116 IC50 = 190.0 nM 6.72 Antiproliferative activity against human HCT-116 cells assessed as cell growth i... 37075624
Calu-1 IC50 = 320.0 nM 6.5 Antiproliferative activity against human Calu-1 cells assessed as cell growth in... 37075624

Literature References

PubMed DOI Target Context # Activities
37075624 10.1016/j.ejmech.2023.115369 Ubiquitin carboxyl-terminal hydrolase 28 1
37075624 10.1016/j.ejmech.2023.115369 HCT-116 1
37075624 10.1016/j.ejmech.2023.115369 LS174T 1
37075624 10.1016/j.ejmech.2023.115369 Calu-1 1
37075624 10.1016/j.ejmech.2023.115369 NCI-H226 1
38262120 10.1016/j.ejmech.2024.116161 Ubiquitin carboxyl-terminal hydrolase 28 1

Data from ChEMBL 36 via Core Engine