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Compound Detail

CHEMBL5177469

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O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1

Basic Information

ChEMBL ID CHEMBL5177469
Phase Preclinical
Structure Type MOL
InChI Key HLHNFJNSQZZUNW-MAEOIBBWSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
3.98
ALogP
3
HBA
4
HBD
85.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H27N5O
MW 401.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

Kd 2 meas. best 7.1
IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-induced degradation protein 4 homolog
CHEMBL5169174
Kd 7.1 7.095 80.0 2
Glucose-induced degradation protein 4 homolog
CHEMBL5169174
IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 U2OS 6
38516600 10.1039/d3md00633f Glucose-induced degradation protein 4 homolog 2
36117290 10.1021/acs.jmedchem.2c00509 Glucose-induced degradation protein 4 homolog 2
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Aurora kinase A 1
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5308504 Peregrin 1
- 10.6019/CHEMBL5308504 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine