Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.08	9.59	-42.69	3	10	1	114	452.491	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	9.28	-18.46	2	10	0	112	451.483	4	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
biological_use	Antihypertensive agent	ZereneX Building Blocks
MP	279 - 281	Enamine Building Blocks
MP	279...281	Enamine Building Blocks
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	APIChem
mechanism	alpha-1-Adrenoceptor antagonist	IBScreen Bioactives IBScreen Bioactives
mechanism	Alters serum lipid profile via increase in LDL-receptor activity and other effects	IBScreen Bioactives
Indications	antihypertensive	KeyOrganics Bioactives
biological_use	Antihypertensive agent	IBScreen Bioactives IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-1598; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER	NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-1598; SUPPLIER_COMMENTS: WHITE POWDER	NIH Clinical Collection via PubChem
biological_use	Used in the treatment of benign prostatic hyperplasia	IBScreen Bioactives

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	729	0.26	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	280	0.28	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	589	0.26	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	3	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.1	0.38	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.537031796	0.39	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.74	0.39	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.812830516	0.39	Binding ≤ 1μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	729	0.26	Binding ≤ 1μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	280	0.28	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	588.843655	0.26	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	1.1	0.38	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	0.537031796	0.39	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	0.74	0.39	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	0.812830516	0.39	Binding ≤ 10μM
ADA2A_HUMAN	P08913	Alpha-2a Adrenergic Receptor, Human	729	0.26	Binding ≤ 10μM
ADA2C_HUMAN	P18825	Alpha-2c Adrenergic Receptor, Human	280	0.28	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	588.843655	0.26	Binding ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1258.92541	0.25	Functional ≤ 10μM

Description	Species
Adrenaline signalling through Alpha-2 adrenergic receptor	Homo sapiens (ADA2A_HUMAN)
Adrenaline,noradrenaline inhibits insulin secretion	Homo sapiens (ADA2A_HUMAN)
Adrenoceptors	Homo sapiens (ADA2A_HUMAN)
G alpha (12/13) signalling events	Homo sapiens (ADA1D_HUMAN)
G alpha (i) signalling events	Homo sapiens (ADA2A_HUMAN)
G alpha (q) signalling events	Homo sapiens (ADA1D_HUMAN)
G alpha (z) signalling events	Homo sapiens (ADA2A_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)