Compound Detail

CHEMBL4514203

BAY-390

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O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4514203
Name	BAY-390
Phase	Preclinical
Structure Type	MOL
InChI Key	IESAJAZKMLPVIB-VXGBXAGGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

277.3

MW (Da)

3.47

ALogP

HBA

HBD

32.3

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C13H15F4NO
MW	277.26
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	-0.15

Activity Summary

IC50 15 meas. best 7.8

Ki 7 meas. best 6.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	7.8	7.5375	16.0	4
Unchecked CHEMBL612545	IC50	7.72	7.3	19.0	3
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	7.2	7.2	63.0	2
ANK_REP_REGION domain-containing protein CHEMBL4524031	IC50	7.17	7.17	68.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL1075310	IC50	7.14	7.14	73.0	1
Estrogen receptor CHEMBL206	Ki	6.14	6.14	720.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.03	5.92	940.0	3
Sodium-dependent dopamine transporter CHEMBL238	IC50	5.92	5.92	1200.0	1
Estrogen receptor CHEMBL206	IC50	5.6	5.6	2500.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.59	5.59	2570.4	2
Progesterone receptor CHEMBL208	Ki	5.4	5.4	4000.0	1
Progesterone receptor CHEMBL208	IC50	5.3	5.3	5000.0	1
Short transient receptor potential channel 5 CHEMBL1250411	IC50	5.25	5.25	5600.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	40.0	mL.min-1.kg-1	Rattus norvegicus
Fu	0.12	-	Homo sapiens
Fu	0.081	-	Mus musculus
Fu	0.06	-	Rattus norvegicus
Fu	0.097	-	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	16.0	nM	7.8	Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	16.0	nM	7.8	FLIPR Ca2+ assay (human TRAP1)	-
Unchecked	IC50	=	19.0	nM	7.72	FLIPR Ca2+ assay (monkey TRPA1)	-
Transient receptor potential cation channel subfamily A member 1	IC50	=	35.0	nM	7.46	Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells ta...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	63.0	nM	7.2	FLIPR Ca2+ assay (rat TRPA1)	-
Transient receptor potential cation channel subfamily A member 1	IC50	=	63.0	nM	7.2	Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with G...	36622903
ANK_REP_REGION domain-containing protein	IC50	=	68.0	nM	7.17	FLIPR Ca2+ assay (guinea pig TRPA1)	-
Transient receptor potential cation channel subfamily A member 1	IC50	=	73.0	nM	7.14	FLIPR Ca2+ assay (mouse TRPA1)	-
Unchecked	IC50	=	81.0	nM	7.09	FLIPR Ca2+ assay (dog TRPA1)	-
Transient receptor potential cation channel subfamily A member 1	IC50	=	82.0	nM	7.09	Ephys (human TRPA1)	-
Unchecked	IC50	=	81.0	nM	7.09	FLIPR Ca2+ assay (dog TRPA1)	-
Estrogen receptor	Ki	=	720.0	nM	6.14	Inhibition of Estrogen ERalpha at 10 µM in the Eurofins-Panlabs radioligand bind...	-
Sodium-dependent dopamine transporter	Ki	=	940.0	nM	6.03	Inhibition of Transporter, Dopamine (DAT) at 10 µM in the Eurofins-Panlabs radio...	-
Sodium-dependent dopamine transporter	IC50	=	1200.0	nM	5.92	Inhibition of Transporter, Dopamine (DAT) at 10 µM in the Eurofins-Panlabs radio...	-
Sodium-dependent dopamine transporter	Ki	=	1348.96	nM	5.87	GPCRScan assay: inhibition of DAT	-
Sodium-dependent dopamine transporter	Ki	=	1377.15	nM	5.86	GPCRScan assay: inhibition of DAT	-
Estrogen receptor	IC50	=	2500.0	nM	5.6	Inhibition of Estrogen ERalpha at 10 µM in the Eurofins-Panlabs radioligand bind...	-
5-hydroxytryptamine receptor 2A	Ki	=	2576.32	nM	5.59	GPCRScan assay: inhibition of 5-HT2A	-
5-hydroxytryptamine receptor 2A	Ki	=	2570.4	nM	5.59	GPCRScan assay: inhibition of 5-HT2A	-
Progesterone receptor	Ki	=	4000.0	nM	5.4	Inhibition of Progesterone PR-B at 10 µM in the Eurofins-Panlabs radioligand bin...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507328	Unchecked	15
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
36622903	10.1021/acs.jmedchem.2c01830	ADMET	11
-	10.6019/CHEMBL5303304	U2OS	9
36622903	10.1021/acs.jmedchem.2c01830	Plasma	8
36622903	10.1021/acs.jmedchem.2c01830	Rattus norvegicus	7
-	10.6019/CHEMBL4507328	Sodium-dependent dopamine transporter	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.6019/CHEMBL5303304	Fibroblast	6
36622903	10.1021/acs.jmedchem.2c01830	Unchecked	5
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507328	Transient receptor potential cation channel subfamily A member 1	4
-	10.6019/CHEMBL5303304	HEK-293T	4
-	10.6019/CHEMBL4507328	5-hydroxytryptamine receptor 2A	4
-	10.6019/CHEMBL4507328	D(2) dopamine receptor	3
-	10.6019/CHEMBL4507328	Estrogen receptor	3
36622903	10.1021/acs.jmedchem.2c01830	Transient receptor potential cation channel subfamily A member 1	3
-	10.6019/CHEMBL4507328	Progesterone receptor	3
-	10.6019/CHEMBL4507328	Muscarinic acetylcholine receptor M3	2

Data from ChEMBL 36 via Core Engine