lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to CDK9/cyclin T1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 8868 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccc(Br)cc1-2
InChIKey: PHEYYQSBUVZSOJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity to rat GABRA1,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA1) old assay type
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC[C@@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-HHHXNRCGSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using RSV cell-based infection assay (eGFP assay) in HeLa cells ( RSV-A2-eGFP (rgRSV224))
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclA2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1182 nM (pChEMBL 5.929999828338623)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): CC(C)Oc1cc(F)ccc1-c1ccnc(NC(=O)Nc2cccc(C(=O)N3CCN(C)CC3)c2)c1
InChIKey: GSLHDZCTAHKMDW-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cycD3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 7936 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.57, ALogP 4.71, HBA 5, HBD 2, PSA 86.8, QED 0.52
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccc(Br)cc1-2
InChIKey: PHEYYQSBUVZSOJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity to rat GABRA5,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA5) old assay type
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): Cc1ncn2c1Cn1ncnc1-c1ccc(Br)cc1-2
InChIKey: PHEYYQSBUVZSOJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity to rat GABRA1,GABRB3,GABRG2 in recombinant rat GABAA subtypes expressed in HEK293 cells using [3H]flumazenil competition displacement assay (rat GABRA1) old assay type
Measurement: Ki > 3160 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 2.56, HBA 5, HBD 0, PSA 48.53, QED 0.5
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to D4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist 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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to alpha1A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-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 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha2A adrenergic receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membranes.
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes.
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Affinity towards Dopamine receptor D1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity towards Dopamine receptor D2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125]iodosulpride from human recombinant dopamine D2L receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125]iodosulpride from human recombinant dopamine D2L receptor expressed in CHO cells after 30 mins
Measurement: Ki = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor VGV isoform (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay
Measurement: EC50 = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay
Measurement: EC50 = 0.02239 nM (pChEMBL 10.649999618530273)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at dopamine D2 receptor short isoform (unknown origin) expressed in mouse NIH/3T3 cells by R-SAT assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 2512.5 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 2491.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 2944.3 nM (pChEMBL 5.53000020980835)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2321 nM (pChEMBL 5.630000114440918)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-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 = 18335.2 nM (pChEMBL 4.739999771118164)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36