Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4802037

BI-5026
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C(=O)c1sc2nc(N3CCC(S(C)(=O)=O)CC3)cc(C(F)(F)F)c2c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4802037
Name BI-5026
Phase Preclinical
Structure Type MOL
InChI Key HHYGVXHXNNIDJF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.61
ALogP
7
HBA
1
HBD
96.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21F3N4O3S2
MW 450.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

Ki 6 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.37 5.37 4265.8 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.14 5.14 7244.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 4270.71 nM 5.37 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 4265.8 nM 5.37 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 4270.11 nM 5.37 Selectivity interaction (GPCR panel (PDSP screen)) EUB0001576a SLC6A3 -
Sigma intracellular receptor 2 Ki = 7307.71 nM 5.14 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 7244.36 nM 5.14 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 7307.71 nM 5.14 Selectivity interaction (GPCR panel (PDSP screen)) EUB0001576a TMEM97 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 13
- 10.6019/CHEMBL5303304 U2OS 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4800722 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4800722 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 2
- 10.6019/CHEMBL5465560 Sigma intracellular receptor 2 2
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 2
- 10.6019/CHEMBL5465560 Sodium-dependent dopamine transporter 2
- 10.6019/CHEMBL5308504 Tyrosine-protein kinase ABL1 2
- 10.6019/CHEMBL4800722 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 2
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 2
- 10.6019/CHEMBL5308504 Peregrin 2
- 10.6019/CHEMBL5308504 Fibroblast growth factor receptor 3 2
- 10.6019/CHEMBL5303304 Fibroblast 2

Data from ChEMBL 36 via Core Engine