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Quick search ChEMBL 36
Compound Detail

CHEMBL4545807

BAY-070
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Cn1c(-c2csc(C3CCN(CC4=NC5N=CC=CC5N4)CC3)n2)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545807
Name BAY-070
Phase Preclinical
Structure Type MOL
InChI Key NSXFCOAQTRXPAW-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
3.21
ALogP
8
HBA
1
HBD
70.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7S
MW 431.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.78

Activity Summary

Ki 9 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.82 6.82 151.4 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.9 5.8933 1268.4 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.82 5.8133 1513.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 151.89 nM 6.82 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 151.36 nM 6.82 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 151.89 nM 6.82 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000748a TMEM97 -
Sigma non-opioid intracellular receptor 1 Ki = 1268.44 nM 5.9 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000748a SIGMAR1 -
Sigma non-opioid intracellular receptor 1 Ki = 1286.44 nM 5.89 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 1288.25 nM 5.89 GPCRScan assay: inhibition of Sigma 1 -
5-hydroxytryptamine receptor 2B Ki = 1513.56 nM 5.82 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1532.12 nM 5.82 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000748a HTR2B -
5-hydroxytryptamine receptor 2B Ki = 1582.15 nM 5.8 GPCRScan assay: inhibition of 5-HT2B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 260
- 10.6019/CHEMBL4689842 HEK-293T 260
- 10.6019/CHEMBL4689842 U2OS 260
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507313 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507313 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507313 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4507313 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4507313 Alpha-1D adrenergic receptor 1
- 10.6019/CHEMBL4507313 Alpha-2A adrenergic receptor 1
- 10.6019/CHEMBL4507313 Alpha-2B adrenergic receptor 1
- 10.6019/CHEMBL4507313 Alpha-2C adrenergic receptor 1
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL4507313 Alpha-1A adrenergic receptor 1
- 10.6019/CHEMBL4507313 Unchecked 1
- 10.6019/CHEMBL4507313 5-hydroxytryptamine receptor 1D 1
- 10.6019/CHEMBL4507313 5-hydroxytryptamine receptor 1E 1

Data from ChEMBL 36 via Core Engine