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)	2.27	12.15	-123.22	3	9	2	95	425.537	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.27	7.34	-16.6	1	9	0	92	423.521	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	8.88	-39.75	1	9	0	100	423.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	9.76	-49.14	2	9	1	94	424.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	9.74	-51.34	2	9	1	94	424.529	6	↓ MOL2 SDF SMILES Flexibase

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	940	0.27	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	160	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	940	0.27	Binding ≤ 1μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	160	0.31	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.7	0.38	Binding ≤ 1μM
KCNH2_HUMAN	Q12809	HERG, Human	600	0.28	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	940	0.27	Binding ≤ 10μM
AA2AR_RAT	P30543	Adenosine A2a Receptor, Rat	160	0.31	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	3.7	0.38	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	600	0.28	Binding ≤ 10μM

Description	Species
Adenosine P1 receptors	Rattus norvegicus (AA2AR_RAT) Homo sapiens (AA2AR_HUMAN)
G alpha (i) signalling events	Homo sapiens (AA1R_HUMAN)
G alpha (s) signalling events	Rattus norvegicus (AA2AR_RAT) Homo sapiens (AA2AR_HUMAN)
NGF-independant TRKA activation	Rattus norvegicus (AA2AR_RAT) Homo sapiens (AA2AR_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNH2_HUMAN)