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)	0.94	4.19	-16.01	1	4	0	70	211.224	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	2.16	-43.19	0	4	-1	73	210.216	1	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	2.09e-01 g/l	DrugBank-approved
Purity	97%	Fluorochem
Mp [°C]	>280	Acros Organics
Target	ATPase	Selleck Chemicals
Therapy	cardiotonic	SMDC Iconix
Patent Database Links	EP1579862; EP1839675; US2006040929; US2007191371; US2007196856; US2007203155; US2007244130; US2007259890; US2008292608; WO2005113506; WO2005113519; WO2005116000; WO2005116016; WO2006084176; WO2007087448; WO2007089557; WO2007089667; WO2007128349; WO2008138	ChEBI
H phrase	H301: Toxic if swallowed	Acros Organics
H phrase	H301: Toxic if swallowed; H330: Fatal if inhaled; H311: Toxic in contact with skin	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP06575m	NIH Clinical Collection via PubChem
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: G	Acros Organics
UniProt Database Links	PDE7B_HUMAN; PDE7B_MOUSE; PDE8B_HUMAN	ChEBI
R phrase	R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.	Acros Organics
S phrase	S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
S phrase	S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP06575m	NIH Clinical Collection via PubChem
Hazard	T: Toxic	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
E1BN64-1-E	Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
O77823-1-E	Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PDE1A-1-E	Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.46	Binding ≤ 10μM
PDE3A-2-E	Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
PDE3B-2-E	Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic	Eukaryotes	930	0.53	Binding ≤ 10μM
PDE4A-3-E	Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PDE4B-2-E	Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PDE4C-2-E	Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PDE4D-2-E	Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic	Eukaryotes	6000	0.46	Binding ≤ 10μM
PDE5A-2-E	Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic	Eukaryotes	5000	0.46	Binding ≤ 10μM
Q864F1-1-E	Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.54	Binding ≤ 10μM
Q9XSW7-1-E	Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	843	0.53	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4700	0.47	Functional ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	4700	0.47	Functional ≤ 10μM
Z102306-1-O	Aorta (cluster #1 Of 6), Other	Other	122	0.60	Functional ≤ 10μM
Z50512-5-O	Cavia Porcellus (cluster #5 Of 7), Other	Other	4700	0.47	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	9000	0.44	Functional ≤ 10μM
Z50588-6-O	Canis Familiaris (cluster #6 Of 7), Other	Other	700	0.54	Functional ≤ 10μM
Z50589-1-O	Felis Catus (cluster #1 Of 2), Other	Other	7700	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PDE3A_RAT	Q62865	Phosphodiesterase 3A, Rat	740	0.54	Binding ≤ 1μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	150	0.60	Binding ≤ 1μM
Q9XSW7_PIG	Q9XSW7	Phosphodiesterase 3A, Pig	843	0.53	Binding ≤ 1μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	150	0.60	Binding ≤ 1μM
E1BN64_BOVIN	E1BN64	Phosphodiesterase 3B, Bovin	1000	0.53	Binding ≤ 1μM
PDE3B_RAT	Q63085	Phosphodiesterase 3B, Rat	740	0.54	Binding ≤ 1μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	740	0.54	Binding ≤ 1μM
PDE1A_BOVIN	P14100	Phosphodiesterase 1A, Bovin	5500	0.46	Binding ≤ 10μM
Q9XSW7_PIG	Q9XSW7	Phosphodiesterase 3A, Pig	843	0.53	Binding ≤ 10μM
PDE3A_RAT	Q62865	Phosphodiesterase 3A, Rat	740	0.54	Binding ≤ 10μM
PDE3A_HUMAN	Q14432	Phosphodiesterase 3A, Human	1100	0.52	Binding ≤ 10μM
PDE3B_RAT	Q63085	Phosphodiesterase 3B, Rat	740	0.54	Binding ≤ 10μM
E1BN64_BOVIN	E1BN64	Phosphodiesterase 3B, Bovin	1000	0.53	Binding ≤ 10μM
PDE3B_HUMAN	Q13370	Phosphodiesterase 3B, Human	1100	0.52	Binding ≤ 10μM
PDE4A_HUMAN	P27815	Phosphodiesterase 4A, Human	10000	0.44	Binding ≤ 10μM
O77823_PIG	O77823	Phosphodiesterase 4A, Pig	10000	0.44	Binding ≤ 10μM
PDE4B_HUMAN	Q07343	Phosphodiesterase 4B, Human	10000	0.44	Binding ≤ 10μM
PDE4C_HUMAN	Q08493	Phosphodiesterase 4C, Human	10000	0.44	Binding ≤ 10μM
PDE4D_HUMAN	Q08499	Phosphodiesterase 4D, Human	10000	0.44	Binding ≤ 10μM
Q864F1_PIG	Q864F1	Phosphodiesterase 5, Pig	740	0.54	Binding ≤ 10μM
PDE5A_BOVIN	Q28156	Phosphodiesterase 5A, Bovin	5000	0.46	Binding ≤ 10μM
Z102306	Z102306	Aorta	122	0.60	Functional ≤ 10μM
Z102213	Z102213	Blood	4700	0.47	Functional ≤ 10μM
Z50588	Z50588	Canis Familiaris	1600	0.51	Functional ≤ 10μM
Z50512	Z50512	Cavia Porcellus	4700	0.47	Functional ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	4700	0.47	Functional ≤ 10μM
Z50589	Z50589	Felis Catus	6500	0.45	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	100	0.61	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Cam-PDE 1 activation	Bos taurus (PDE1A_BOVIN)
cGMP effects	Bos taurus (E1BN64_BOVIN) Homo sapiens (PDE3B_HUMAN) Rattus norvegicus (PDE3A_RAT)
COX reactions	Homo sapiens (PGH1_HUMAN)
DARPP-32 events	Sus scrofa (O77823_PIG) Homo sapiens (PDE4A_HUMAN)
G alpha (s) signalling events	Bos taurus (E1BN64_BOVIN) Sus scrofa (O77823_PIG) Rattus norvegicus (PDE3A_RAT) Homo sapiens (PDE4A_HUMAN)
PDE3B signalling	Bos taurus (E1BN64_BOVIN) Homo sapiens (PDE3B_HUMAN)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)	Homo sapiens (PGH1_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

34627676

Synonyms (115)
Vendors (37)
Annotations (30)
Representations (2)
Notes (17)
Targets (28)
Clustered (19)
Reactome (7)
Rings (0)
Analogs (1)