Compound Detail

CHEMBL25236

BP-897

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COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL25236
Name	BP-897
Phase	Preclinical
Structure Type	MOL
InChI Key	MNHDKMDLOJSCGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

417.6

MW (Da)

4.18

ALogP

HBA

HBD

44.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H31N3O2
MW	417.55
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.24

Activity Summary

Ki 55 meas. best 9.52

IC50 10 meas. best 8.74

EC50 4 meas. best 8.74

Kd 1 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	9.52	8.9536	0.3	11
Unchecked CHEMBL612545	Ki	9.11	7.018	0.8	5
D(3) dopamine receptor CHEMBL3138	Ki	9.04	8.724	0.9	5
D(3) dopamine receptor CHEMBL234	IC50	8.74	8.17	1.8	3
D(3) dopamine receptor CHEMBL234	EC50	8.74	8.6667	1.8	3
Alpha-2A adrenergic receptor CHEMBL1867	Ki	8.56	8.56	2.8	1
D(3) dopamine receptor CHEMBL2304406	EC50	8.52	8.52	3.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	Ki	8.3	7.95	5.0	2
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.04	8.04	9.2	1
D(3) dopamine receptor CHEMBL234	Kd	7.8	7.8	15.8	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.48	7.48	33.1	1
D(2) dopamine receptor CHEMBL217	Ki	7.47	6.9509	33.6	11
D(4) dopamine receptor CHEMBL219	Ki	7.41	7.175	38.9	4
Alpha-1A adrenergic receptor CHEMBL319	Ki	7.22	7.22	60.0	1
D(2) dopamine receptor CHEMBL339	Ki	7.21	7.21	61.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.09	6.98	81.0	3
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.08	7.08	84.0	1
Alpha-2A adrenergic receptor CHEMBL327	Ki	7.08	7.08	83.0	1
D(4) dopamine receptor CHEMBL3361	Ki	6.79	6.79	162.0	1
D(1B) dopamine receptor CHEMBL2281	Ki	6.2	6.2	636.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	6.12	6.12	760.0	2
Serotonin 2 (5-HT2) receptor CHEMBL2095200	Ki	6.08	6.08	840.0	2
Plasmodium falciparum CHEMBL364	IC50	5.7	5.3	1995.3	7
D(1A) dopamine receptor CHEMBL265	Ki	5.52	5.52	3000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	0.3	nM	9.52	Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ...	21495689
D(3) dopamine receptor	Ki	=	0.67	nM	9.17	Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO ...	26723530
Unchecked	Ki	=	0.77	nM	9.11	Displacement of [3H]-YM-09151-2 from human D4.2 receptor after 60 mins	20656482
D(3) dopamine receptor	Ki	=	0.91	nM	9.04	Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells	17826096
D(3) dopamine receptor	Ki	=	0.92	nM	9.04	Inhibition of [3H]YM-09151-2 binding to human Dopamine D3 receptor expressed in ...	15916415
D(3) dopamine receptor	Ki	=	0.92	nM	9.04	Binding affinity for rat striatum Dopamine receptor D3 (sf9 cells) by [3H]7-OH-D...	12930145
D(3) dopamine receptor	Ki	=	0.92	nM	9.04	Binding affinity for human dopamine receptor D3 by displacing [125I]iodosulpirid...	12930150
D(3) dopamine receptor	Ki	=	1.1	nM	8.96	Inhibition of [3H]-PD 128907 binding to Dopamine receptor D3 in rat ventral stri...	15857123
D(3) dopamine receptor	Ki	=	1.1	nM	8.96	Binding affinity towards dopamine D3 receptor in ventral striatal membranes of s...	15501046
D(3) dopamine receptor	Ki	=	1.1	nM	8.96	Binding affinity D3 [3H]-PD 128907 receptor was determined using caudate-putamen...	15745825
D(3) dopamine receptor	Ki	=	1.27	nM	8.9	Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell ...	34284107
D(3) dopamine receptor	Ki	=	1.3	nM	8.89	Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells	16759104
D(3) dopamine receptor	Ki	=	1.4	nM	8.85	Binding affinity for human Dopamine receptor D3 by [3H]- spiperone displacement.	12361386
D(3) dopamine receptor	Ki	=	1.413	nM	8.85	Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr...	17266201
D(3) dopamine receptor	Ki	=	1.4	nM	8.85	Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor by liqui...	19081257
D(3) dopamine receptor	EC50	=	1.8	nM	8.74	Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as...	16759104
D(3) dopamine receptor	IC50	=	1.8	nM	8.74	Mitogenic stimulation in CHO cells expressing human Dopamine receptor D3	15916415
D(3) dopamine receptor	EC50	=	1.8	nM	8.74	Intrinsic activity in mitogenesis assay using Dopamine receptor D3 expressing CH...	12361386
Alpha-2A adrenergic receptor	Ki	=	2.75	nM	8.56	Displacement of [3H]MK912 from human alpha2A receptor after 60 mins	20656482
D(3) dopamine receptor	EC50	=	3.0	nM	8.52	Effective concentration for Dopamine receptor D3 was determined in monkeys	12930150

Literature References

PubMed	DOI	Target Context	# Activities
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
15916415	10.1021/jm040190e	D(3) dopamine receptor	6
15501046	10.1016/j.bmcl.2004.09.047	Unchecked	4
15745825	10.1016/j.bmcl.2005.01.037	Unchecked	4
16759104	10.1021/jm060138d	D(3) dopamine receptor	4
-	10.6019/CHEMBL4651402	SARS-CoV-2	4
12930150	10.1021/jm030836n	D(3) dopamine receptor	3
16335915	10.1021/jm050729o	D(3) dopamine receptor	3
12361386	10.1021/jm025558r	D(3) dopamine receptor	3
12361386	10.1021/jm025558r	Dopamine receptors; D2 & D3	2
34284107	10.1016/j.bmcl.2021.128269	D(3) dopamine receptor	2
-	10.6019/CHEMBL4651402	Vero C1008	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26723530	10.1016/j.bmcl.2015.12.068	Unchecked	2
15857123	10.1021/jm049031l	Unchecked	2
12361386	10.1021/jm025558r	D(2) dopamine receptor	2
16759104	10.1021/jm060138d	D(2) dopamine receptor	2
12930150	10.1021/jm030836n	D(2) dopamine receptor	1
12930150	10.1021/jm030836n	Dopamine receptors; D2 & D3	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine