Compound Detail

CHEMBL13647

BMY-7378

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COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL13647
Name	BMY-7378
Phase	Preclinical
Structure Type	MOL
InChI Key	AYYCFGDXLUPJAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

385.5

MW (Da)

2.53

ALogP

HBA

HBD

53.1

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H31N3O3
MW	385.51
Aromatic Rings	1
Heavy Atoms	28
NP-Likeness	-0.87

Activity Summary

Ki 81 meas. best 9.43

Kd 11 meas. best 8.52

IC50 2 meas. best 8.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.43	9.1343	0.4	14
Alpha-1D adrenergic receptor CHEMBL223	Ki	9.11	8.8433	0.8	15
Alpha-1D adrenergic receptor CHEMBL326	Ki	9.02	8.57	1.0	3
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	8.71	8.13	1.9	4
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	8.62	8.62	2.4	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.52	8.37	3.0	4
D(3) dopamine receptor CHEMBL3138	Ki	8.51	8.51	3.1	1
D(2) dopamine receptor CHEMBL217	Ki	7.85	7.85	14.0	1
D(2) dopamine receptor CHEMBL339	Ki	7.76	7.4633	17.4	3
Alpha-1B adrenergic receptor CHEMBL315	Kd	7.55	7.4667	28.2	3
Alpha-1A adrenergic receptor CHEMBL4892	Ki	7.37	7.37	43.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.19	6.4463	64.6	16
Dopamine receptor CHEMBL2093868	IC50	7.04	7.04	91.0	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.01	6.6433	97.7	3
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.95	6.49	112.0	3
Alpha-1A adrenergic receptor CHEMBL229	Ki	6.89	6.486	130.0	15
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.74	6.74	182.0	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	6.48	6.48	328.0	1
Alpha-1A adrenergic receptor CHEMBL229	Kd	6.42	6.42	380.2	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.31	6.31	489.8	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	5.98	5.955	1047.1	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.3715	nM	9.43	Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ...	30844609
5-hydroxytryptamine receptor 1A	Ki	=	0.3715	nM	9.43	Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor expressed in...	27662034
5-hydroxytryptamine receptor 1A	Ki	=	0.3715	nM	9.43	Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor expressed in...	23252794
5-hydroxytryptamine receptor 1A	Ki	=	0.3715	nM	9.43	Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in huma...	18817363
5-hydroxytryptamine receptor 1A	Ki	=	0.3715	nM	9.43	Affinity constant on CHO cells expressing Human recombinant 5-hydroxytryptamine ...	11931617
5-hydroxytryptamine receptor 1A	Ki	=	0.46	nM	9.34	Binding affinity for human 5-hydroxytryptamine 1A receptor	15828846
Alpha-1D adrenergic receptor	Ki	=	0.778	nM	9.11	Binding affinity towards human Alpha-1D adrenergic receptor	11354357
5-hydroxytryptamine receptor 1A	Ki	=	0.8	nM	9.1	Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H...	15055991
5-hydroxytryptamine receptor 1A	Ki	=	0.9333	nM	9.03	Displacement of [3H]8-hydroxy-2-(di-n-propylamino)tetralin from human 5-hydroxyt...	10514291
Alpha-1D adrenergic receptor	Ki	=	0.959	nM	9.02	Binding affinity towards rat Alpha-1D adrenergic receptor	11354357
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Inhibitory constant value against the 5-hydroxytryptamine 1A receptor	15686938
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeL...	20605276
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa...	20185311
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in ...	22145629
5-hydroxytryptamine receptor 1A	Ki	=	1.259	nM	8.9	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	27689727
Alpha-1D adrenergic receptor	Ki	=	1.288	nM	8.89	Displacement of [3H]prazosin from human Alpha-1D adrenergic receptor expressed i...	20185311
Alpha-1D adrenergic receptor	Ki	=	1.288	nM	8.89	Displacement of [3H]prazosin from human cloned alpha1D adrenoceptor expressed in...	18817363
Alpha-1D adrenergic receptor	Ki	=	1.288	nM	8.89	Affinity constant on CHO cells expressing Human recombinant Alpha-1D adrenergic ...	11931617
Alpha-1D adrenergic receptor	Ki	=	1.288	nM	8.89	Binding affinity at human cloned Alpha-1D adrenergic receptor in chinese hamster...	9822553
Alpha-1D adrenergic receptor	Ki	=	1.288	nM	8.89	Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expr...	20605276

Literature References

PubMed	DOI	Target Context	# Activities
20605276	10.1016/j.ejmech.2010.05.023	Unchecked	7
7562940	10.1021/jm00020a020	Rattus norvegicus	5
15055991	10.1021/jm030944+	Alpha-1B adrenergic receptor	4
11354357	10.1016/s0960-894x(01)00159-7	Alpha-1A adrenergic receptor	4
15055991	10.1021/jm030944+	Alpha-1A adrenergic receptor	4
15055991	10.1021/jm030944+	Alpha-1D adrenergic receptor	4
15055991	10.1021/jm030944+	5-hydroxytryptamine receptor 1A	3
20185311	10.1016/j.bmcl.2010.01.030	5-hydroxytryptamine receptor 1A	3
15686938	10.1016/j.bmcl.2004.12.004	5-hydroxytryptamine receptor 1A	3
27689727	10.1016/j.ejmech.2016.09.050	5-hydroxytryptamine receptor 1A	3
10514291	10.1021/jm991065j	5-hydroxytryptamine receptor 1A	3
11931617	10.1021/jm011066n	Alpha-1A adrenergic receptor	3
23252794	10.1021/jm301525w	5-hydroxytryptamine receptor 1A	3
27662034	10.1016/j.ejmech.2016.09.026	5-hydroxytryptamine receptor 1A	3
20605276	10.1016/j.ejmech.2010.05.023	5-hydroxytryptamine receptor 1A	3
11354357	10.1016/s0960-894x(01)00159-7	Alpha-1D adrenergic receptor	3
11931617	10.1021/jm011066n	Adrenergic receptors; alpha-1 A & B	3
18817363	10.1021/jm800461k	5-hydroxytryptamine receptor 1A	3
22145629	10.1021/jm200421e	5-hydroxytryptamine receptor 1A	3
16033273	10.1021/jm0408969	Unchecked	3

Data from ChEMBL 36 via Core Engine