lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for the Adenosine A1 receptor in the presence of GTP (A1+GTP) by using [3H]-DPCPX as radioligand
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity towards human NTSR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2A receptor by using [3H]CGS-21680 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIKey: DDNCQMVWWZOMLN-IRLDBZIGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 8799.9 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity to Adenosine A2A receptor of rat brain striatum using [3H]-CGS- 21680
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro cell free assay measured by fluorescence polarization method in vitro cell free assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human EDNRB in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- (R)-P1A binding to adenosine A1 receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 in human Hs-578T cells by lactate transport assay
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Concentration required for 50% inhibition of [3H]-CHA binding on rat brain adenosine A1 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Concentration required to cause 50% inhibition of platelet activating factor (PAF)-induced platelet aggregation of human platelet rich plasma when challenged with 25 nM PAF.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 binding to human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for H1 histamine receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to equilibrative nucleoside transport protein 1 (ENT1) in human erythrocyte membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory concentration against histamine H1 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 26989.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 9312.8 nM (pChEMBL 5.03000020980835)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor expressed in CHO cells assessed as activation of adenylyl cyclase activity
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SQMWSBKSHWARHU-SDBHATRESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Binding affinity towards human HCAR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31
Compound (SMILES): O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.9, ALogP 3.15, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.89, ALogP 4.89, HBA 3, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: MJJALKDDGIKVBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.67, ALogP 7.22, HBA 3, HBD 0, PSA 29.54, QED 0.31