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Compound Detail

CHEMBL3617968

BAY-678
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CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617968
Name BAY-678
Phase Preclinical
Structure Type MOL
InChI Key PGIVGIFOWOVINL-GOSISDBHSA-N
7
Targets
20
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.11
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H15F3N4O2
MW 400.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

Ki 14 meas. best 7.82
IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil elastase
CHEMBL248
 IC50 7.82 7.73 15.0 4
Neutrophil elastase
CHEMBL248
 Ki 7.82 7.82 15.0 3
Unchecked
CHEMBL612545
 Ki 6.22 6.22 600.0 1
Neutrophil elastase
CHEMBL5156
 Ki 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1
Histamine H3 receptor
CHEMBL264
 Ki 5.55 5.5233 2818.4 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.31 5.3033 4897.8 3
Beta-1 adrenergic receptor
CHEMBL213
 Ki 5.3 5.2733 5011.9 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 33.33 mL.min-1.kg-1 Rattus norvegicus
F 83.0 % Rattus norvegicus
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil elastase IC50 = 15.0 nM 7.82 Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7... 30385225
Neutrophil elastase Ki = 15.0 nM 7.82 Inhibition of human neutrophil elastase using MeOSuc-AAPV-AMC as substrate after... 26358162
Neutrophil elastase Ki = 15.0 nM 7.82 Determined from Dixon plot -
Neutrophil elastase Ki = 15.0 nM 7.82 Competitive inhibition of human neutrophil elastase using varying levels of MeOS... 26083237
Neutrophil elastase IC50 = 20.0 nM 7.7 Bicochemical assay -
Neutrophil elastase IC50 = 20.0 nM 7.7 Affinity Biochemical interaction (Microtiter-based biochemical assay) EUB0000735... -
Neutrophil elastase IC50 = 20.0 nM 7.7 Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measu... 26083237
Unchecked Ki = 600.0 nM 6.22 Competitive inhibition of rat neutrophil elastase using varying levels of MeOSuc... 26083237
Neutrophil elastase Ki = 700.0 nM 6.16 Competitive inhibition of mouse neutrophil elastase using varying levels of MeOS... 26083237
Unchecked IC50 = 800.0 nM 6.1 Inhibition of rat neutrophil elastase using MeOSuc-AAPV-MCA as substrate measure... 26083237
Histamine H3 receptor Ki = 2818.38 nM 5.55 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 3068.5 nM 5.51 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 3070.0 nM 5.51 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000735a HRH3 -
5-hydroxytryptamine receptor 1A Ki = 4897.79 nM 5.31 GPCRScan assay: inhibition of 5-HT1A -
5-hydroxytryptamine receptor 1A Ki = 4976.5 nM 5.3 GPCRScan assay: inhibition of 5-HT1A -
Beta-1 adrenergic receptor Ki = 5011.87 nM 5.3 GPCRScan assay: inhibition of Beta1 -
5-hydroxytryptamine receptor 1A Ki = 4980.0 nM 5.3 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000735a HTR1A -
Beta-1 adrenergic receptor Ki = 5454.0 nM 5.26 GPCRScan assay: inhibition of Beta1 -
Beta-1 adrenergic receptor Ki = 5450.0 nM 5.26 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000735a ADRB1 -
Cytochrome P450 2C9 IC50 = 12000.0 nM 4.92 Inhibition of CYP2C9 in human pooled liver microsomes using diclofenac as substr... 26083237

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507272 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507272 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507272 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 Fibroblast 10
- 10.6019/CHEMBL4507272 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507272 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507272 Unchecked 8
26358162 10.1016/j.bmcl.2015.08.049 Unchecked 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
26083237 10.1002/cmdc.201500131 ADMET 5
- 10.6019/CHEMBL4689842 HEK-293T 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507272 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507272 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507272 Histamine H3 receptor 3
26083237 10.1002/cmdc.201500131 Neutrophil elastase 3
- 10.6019/CHEMBL4507272 Beta-1 adrenergic receptor 3

Data from ChEMBL 36 via Core Engine