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

CHEMBL4647642

BAY-173
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
O=C([C@H]1C[C@H](O)CN1c1ccc(Cl)cc1)N1CC2COCC(C1)N2Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647642
Name BAY-173
Phase Preclinical
Structure Type MOL
InChI Key DONGAXKBPGSGCS-ZSTXGWIISA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.4
MW (Da)
3.04
ALogP
5
HBA
1
HBD
56.2
PSA (Ų)
0.74
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 C24H27Cl2N3O3
MW 476.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.70

Activity Summary

Ki 10 meas. best 5.84
IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-C chemokine receptor type 1
CHEMBL2413
 IC50 5.92 5.92 1200.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.84 5.835 1445.4 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.66 5.66 2169.7 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.08 5.08 8245.2 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.0 5.0 10000.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-C chemokine receptor type 1 IC50 = 1200.0 nM 5.92 CCR1 cellular Ca2+-flux assay -
Sodium-dependent serotonin transporter Ki = 1445.44 nM 5.84 GPCRScan assay: inhibition of SERT -
Sodium-dependent serotonin transporter Ki = 1460.83 nM 5.83 GPCRScan assay: inhibition of SERT -
Sigma intracellular receptor 2 Ki = 2169.7 nM 5.66 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2187.76 nM 5.66 GPCRScan assay: inhibition of Sigma 2 -
Sigma non-opioid intracellular receptor 1 Ki = 8245.18 nM 5.08 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 8317.64 nM 5.08 GPCRScan assay: inhibition of Sigma 1 -
D(4) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D4 -
D(4) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D4 -
Alpha-2B adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha2B -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4630906 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4630906 D(4) dopamine receptor 3
- 10.6019/CHEMBL4630906 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4630906 Alpha-2B adrenergic receptor 3
- 10.6019/CHEMBL4630906 Sodium-dependent serotonin transporter 3
- 10.6019/CHEMBL4630906 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 1A 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 1D 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 7 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 5A 1
- 10.6019/CHEMBL4630906 Beta-3 adrenergic receptor 1
- 10.6019/CHEMBL4630906 D(1A) dopamine receptor 1
- 10.6019/CHEMBL4630906 Histamine H3 receptor 1
- 10.6019/CHEMBL4630906 Muscarinic acetylcholine receptor M5 1
- 10.6019/CHEMBL4630906 Sodium-dependent noradrenaline transporter 1
- 10.6019/CHEMBL4630906 Unchecked 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 2A 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 1B 1
- 10.6019/CHEMBL4630906 5-hydroxytryptamine receptor 1E 1
- 10.6019/CHEMBL4630906 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine