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Compound Detail

CHEMBL1939880

BI 4395
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Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]ccc2c1

Basic Information

ChEMBL ID CHEMBL1939880
Name BI 4395
Phase Preclinical
Structure Type MOL
InChI Key FOIUQQUDMFDDDC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.20
ALogP
4
HBA
3
HBD
100.0
PSA (Ų)
0.50
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 C21H18N4O3
MW 374.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.25

Activity Summary

Ki 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1B) dopamine receptor
CHEMBL1850
Ki 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1B) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D5 -
D(1B) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D5 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4689842 U2OS 260
- 10.6019/CHEMBL4689842 HEK-293T 259
- 10.6019/CHEMBL4507281 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507281 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507281 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507281 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507281 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 U2OS 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507281 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507281 D(1B) dopamine receptor 3
- 10.6019/CHEMBL4507281 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507281 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507281 Ribosomal protein S6 kinase alpha-4 2
- 10.6019/CHEMBL4507281 Ribosomal protein S6 kinase alpha-5 2

Data from ChEMBL 36 via Core Engine