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Compound Detail

CHEMBL4630644

BAY-386
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O=C(N1CCS(=O)(=O)CC1)N1C[C@H](c2ccc(OC(F)(F)F)cc2)C[C@H](c2nc(C3CC3)no2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4630644
Name BAY-386
Phase Preclinical
Structure Type MOL
InChI Key RNQODBQYMXYMCT-SJORKVTESA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
3.27
ALogP
7
HBA
0
HBD
105.8
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C22H25F3N4O5S
MW 514.53
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 8.0
Ki 3 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 1
CHEMBL3974
 IC50 8.0 7.374 10.0 5
Platelet
CHEMBL4296519
 IC50 6.85 6.61 140.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.94 5.9267 1148.2 3
Cannabinoid receptor 1
CHEMBL218
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 1 IC50 = 10.0 nM 8.0 Functional cellular assay (HEK cells) (F2R) -
Proteinase-activated receptor 1 IC50 = 10.0 nM 8.0 Affinity On-target Cellular interaction (Functional cellular assay in HEK cells ... -
Proteinase-activated receptor 1 IC50 = 56.0 nM 7.25 Binding assay (platelet membranes) -
Proteinase-activated receptor 1 IC50 = 56.0 nM 7.25 Affinity Biochemical interaction (Binding assay (platelet membranes)) EUB0000291... -
Platelet IC50 = 140.0 nM 6.85 Inhibition of platelet aggregation (human plasma, thrombin) -
Platelet IC50 = 430.0 nM 6.37 Inhibition of platelet aggregation (human plasma, TRAP-6) (IC50) -
Proteinase-activated receptor 1 IC50 = 430.0 nM 6.37 Affinity Phenotypic Cellular interaction (Inhibition of platelet aggregation (hu... -
Sigma intracellular receptor 2 Ki = 1148.15 nM 5.94 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1203.22 nM 5.92 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 1203.22 nM 5.92 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000291b TMEM97 -
Cannabinoid receptor 1 IC50 = 10600.0 nM 4.97 Selectivity interaction (CNR1 functional assay (GTPyS binding)) EUB0000291b CNR1 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507269 Unchecked 27
- 10.6019/CHEMBL4507269 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507269 Epidermal growth factor receptor 13
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507269 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507269 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507269 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507269 D(1A) dopamine receptor 4
- 10.6019/CHEMBL4507269 Histamine H3 receptor 4
- 10.6019/CHEMBL4507269 Histamine H2 receptor 4
- 10.6019/CHEMBL4507269 Histamine H1 receptor 4
- 10.6019/CHEMBL4507269 D(2) dopamine receptor 4
- 10.6019/CHEMBL4507269 Alpha-2A adrenergic receptor 4
- 10.6019/CHEMBL4507269 Alpha-1A adrenergic receptor 4

Data from ChEMBL 36 via Core Engine