lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CROFSPLMEPFQJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.06, ALogP 4.23, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCSCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RLWWXTRPQBXOMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.04, ALogP 3.01, HBA 5, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: OFRANIBPBFPFGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.37, ALogP 2.34, HBA 7, HBD 1, PSA 102.55, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: YTNBKHZLNOMKDO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.42, ALogP 3.12, HBA 7, HBD 1, PSA 102.55, QED 0.57
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QLJQDESLRXMWQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.98, ALogP 2.7, HBA 5, HBD 1, PSA 90.26, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MWBISTSXVQCEOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 476.05, ALogP 4.08, HBA 4, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CC(C)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: PTNNMSOAAQCZPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.37, ALogP 3.76, HBA 6, HBD 1, PSA 82.24, QED 0.62
Compound (SMILES): Nc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: QDCZYKOVDDFWEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.3, ALogP 2.22, HBA 7, HBD 2, PSA 108.26, QED 0.55
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: VSUCCGXUIGLIFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.54, ALogP 3.59, HBA 8, HBD 1, PSA 105.79, QED 0.41
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
InChIKey: PTCVBYZQODIWFK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.47, ALogP 3.67, HBA 6, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)NCc3ccco3)cc2)nc2ccccc21
InChIKey: OLROYAINFFEFJQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.4, ALogP 3.2, HBA 6, HBD 2, PSA 89.16, QED 0.56
Compound (SMILES): CC/N=C(\NS(=O)(=O)N(CC)CC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ZGHTWMDBNONFFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.02, ALogP 3.7, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): Nc1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1
InChIKey: LCFBICWOUNNYFQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 292.3, ALogP 2.22, HBA 7, HBD 2, PSA 108.26, QED 0.55
Compound (SMILES): CC(=O)Nc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: XZMADOIAPVBERP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.34, ALogP 2.59, HBA 7, HBD 2, PSA 111.34, QED 0.6
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCN(c4ccncc4)CC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: ZQQWTWIOPPYFEW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 466.51, ALogP 2.99, HBA 9, HBD 1, PSA 118.68, QED 0.43
Compound (SMILES): Nc1nc(-c2cccc(C(=O)N3CCOCC3)c2)cn2nc(-c3ccco3)nc12
InChIKey: BEPHPGXXHVMSCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.4, ALogP 2.11, HBA 8, HBD 1, PSA 111.78, QED 0.57
Compound (SMILES): c1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: LHAAPZJTEBPKBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 1317 nM (pChEMBL 5.880000114440918)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)NCCc3cccs3)cc2)nc2ccccc21
InChIKey: OLZXHSSIRJDMJO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.5, ALogP 3.71, HBA 6, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RMXLQPIAIKDVTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.98, ALogP 2.3, HBA 5, HBD 1, PSA 86.6, QED 0.56
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCS(=O)(=O)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AQUQEVUSKMXXQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of specific CP-55940 binding in CHO cells stably transfected with human cannabinoid receptor 1
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 510.04, ALogP 1.69, HBA 6, HBD 1, PSA 111.51, QED 0.5
Compound (SMILES): CC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: CCNLTWYOJRYHNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.32, ALogP 2.84, HBA 7, HBD 1, PSA 99.31, QED 0.58
Compound (SMILES): Nc1nc(-c2cccc([N+](=O)[O-])c2)cn2nc(-c3ccco3)nc12
InChIKey: VMTFKLKSAKEZAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 322.28, ALogP 2.54, HBA 8, HBD 1, PSA 125.38, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: HBJDPRRWVDNJBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.4, ALogP 2.11, HBA 8, HBD 1, PSA 111.78, QED 0.57
Compound (SMILES): Nc1nc(-c2cccc(C(=O)NCCc3ccc(O)cc3)c2)cn2nc(-c3ccco3)nc12
InChIKey: HSIJAPBQLXLZLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 440.46, ALogP 3.31, HBA 8, HBD 3, PSA 131.57, QED 0.37
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cc(F)ccc21
InChIKey: NCQGKSDMMYTOCJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.46, ALogP 3.81, HBA 6, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): c1ccc2ncc(-n3ccnc3)cc2c1
InChIKey: SRUVTPIFNUPTIR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 6338 nM (pChEMBL 5.199999809265137)
Descriptors: MW 195.22, ALogP 2.42, HBA 3, HBD 0, PSA 30.71, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc([N+](=O)[O-])cc2)cn2nc(-c3ccco3)nc12
InChIKey: WTVXQQWRSBNPJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 322.28, ALogP 2.54, HBA 8, HBD 1, PSA 125.38, QED 0.45
Compound (SMILES): CN(C)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: IHMTVAJZXICICE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.36, ALogP 2.7, HBA 7, HBD 1, PSA 85.48, QED 0.62
Compound (SMILES): Nc1nc(-c2ccc(C(=O)NCCc3ccc(O)cc3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: HUYLASKTXVQSES-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 440.46, ALogP 3.31, HBA 8, HBD 3, PSA 131.57, QED 0.37
Compound (SMILES): Nc1nc(-c2ccc(C(=O)NCCCn3ccnc3)cc2)cn2nc(-c3ccco3)nc12
InChIKey: QZKKYKXEYFOFCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.46, ALogP 2.65, HBA 9, HBD 2, PSA 129.16, QED 0.38
Compound (SMILES): Cc1ccc2nc(Nc3ccc(C(=O)NCc4cccs4)cc3)c(=O)n(C)c2c1
InChIKey: QGUDHYVGNFXDIJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.5, ALogP 3.98, HBA 6, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2cccnc21
InChIKey: YUGYYQVBTSNCOK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 391.46, ALogP 3.06, HBA 7, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1
InChIKey: SXBRPHLOJLVNSO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 320.36, ALogP 2.7, HBA 7, HBD 1, PSA 85.48, QED 0.62
Compound (SMILES): CCOC(=O)c1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: GUJWEDBSSHIBGM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.35, ALogP 2.81, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): CCCCNC(=O)c1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: UKAIAEJGYRQOBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 300.32, ALogP 1.5, HBA 7, HBD 2, PSA 111.34, QED 0.69
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: NPPMROMZLZOWBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.34, ALogP 1.9, HBA 7, HBD 2, PSA 111.34, QED 0.59
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3nc2O)cc1
InChIKey: XUPYJTLUOLBBCD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.44, ALogP 4.07, HBA 6, HBD 3, PSA 87.14, QED 0.49
Compound (SMILES): CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
InChIKey: AYNNUMJKAWQWRW-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 404.5, ALogP 4.15, HBA 6, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1
InChIKey: FFNRVNUZGAMRMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.35, ALogP 2.81, HBA 8, HBD 1, PSA 108.54, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: MAFLNXFHUQRUQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.3, ALogP 2.51, HBA 7, HBD 1, PSA 106.03, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cn2nc(-c3ccco3)nc2c(N)n1
InChIKey: UGUDIPNIJOGKMR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.37, ALogP 2.24, HBA 7, HBD 1, PSA 102.55, QED 0.61
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc(O)cc2)cn2nc(-c3ccco3)nc12
InChIKey: XXUGGDVOWGSQRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 364.37, ALogP 1.64, HBA 8, HBD 3, PSA 131.57, QED 0.49
Compound (SMILES): CC(C)n1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
InChIKey: NEQGXEYGWMJCLS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 4.71, HBA 6, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCO)c2=O)cc1
InChIKey: YWEODAWUFFOIME-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.49, ALogP 3.12, HBA 7, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)cc1
InChIKey: PMMFYTCGDNSWCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.3, ALogP 2.51, HBA 7, HBD 1, PSA 106.03, QED 0.61
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)cn2nc(-c3ccco3)nc12
InChIKey: BONHMGPYMDNMSU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.28, ALogP 3.65, HBA 6, HBD 1, PSA 82.24, QED 0.6
Compound (SMILES): Nc1nc(C(=O)NCCCc2ccccc2)cn2nc(-c3ccco3)nc12
InChIKey: AMUVEDCWJWCWEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 362.39, ALogP 2.33, HBA 7, HBD 2, PSA 111.34, QED 0.51
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)cn2nc(-c3ccco3)nc12
InChIKey: NOLKRTSNFQPDNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 314.31, ALogP 0.44, HBA 8, HBD 1, PSA 111.78, QED 0.73
Compound (SMILES): O=C(O)Cn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
InChIKey: MAHHLYFOSVAMOE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 434.48, ALogP 3.22, HBA 7, HBD 3, PSA 113.32, QED 0.41
Compound (SMILES): COc1cc2ccccc2cc1-n1ccnc1
InChIKey: HDJQGQGNKJFUSV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): c1ccc2cc(-c3cnc[nH]3)ccc2c1
InChIKey: CTUKWPHHWRYGEH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Nc1nc(-c2ccc(C(F)(F)F)cc2)cn2nc(-c3ccco3)nc12
InChIKey: ZPSBRXHIFFLEKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 345.28, ALogP 3.65, HBA 6, HBD 1, PSA 82.24, QED 0.6
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)cn2nc(-c3ccco3)nc12
InChIKey: IYIRJUZNFIKSPV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.31, ALogP 2.13, HBA 7, HBD 2, PSA 102.47, QED 0.6
Compound (SMILES): Nc1nc(C(=O)N2CCN(Cc3ccccc3)CC2)cn2nc(-c3ccco3)nc12
InChIKey: IOBVNJJVRBXKAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 403.45, ALogP 1.92, HBA 8, HBD 1, PSA 105.79, QED 0.55
Compound (SMILES): Nc1nc(C(=O)N2CCN(c3ccncc3)CC2)cn2nc(-c3ccco3)nc12
InChIKey: BLZJSRDDYVGZEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 390.41, ALogP 1.32, HBA 9, HBD 1, PSA 118.68, QED 0.56
Compound (SMILES): CN(C)CCn1c(=O)c(Nc2ccc(C(=O)NCc3cccs3)cc2)nc2ccccc21
InChIKey: HOJDJMCNIIMTBO-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447.56, ALogP 3.69, HBA 7, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCc3ccccn3)c2=O)cc1
InChIKey: FGVRHLFLOPXFFD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.58, ALogP 4.77, HBA 7, HBD 2, PSA 88.91, QED 0.33
Compound (SMILES): Nc1nc(-c2ccc(CO)cc2)cn2nc(-c3ccco3)nc12
InChIKey: WBWWNFYZDITKCV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.31, ALogP 2.13, HBA 7, HBD 2, PSA 102.47, QED 0.6
Compound (SMILES): COc1cccc(-c2cn3nc(-c4ccco4)nc3c(N)n2)c1
InChIKey: RTWNSRDCEWDSJW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity towards adenosine A2a receptor of rat brain homogenates using [3H]ZM-241385 compared to SCH-58261 (Ki=37 nM)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 307.31, ALogP 2.64, HBA 7, HBD 1, PSA 91.47, QED 0.63
Compound (SMILES): O=C(NCc1cccs1)c1ccc(Nc2nc3ccccc3n(CCN3CCCCC3)c2=O)cc1
InChIKey: TVUDGMKSVPODMY-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 487.63, ALogP 4.62, HBA 7, HBD 2, PSA 79.26, QED 0.38
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCC1
InChIKey: KZXZZOMEQFFRIF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.38, ALogP 3.77, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3ccccc3)c(Br)c2)CCC1
InChIKey: PSCMHGAWUNFMRR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 495.17, ALogP 5.29, HBA 3, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCN1CCN(CCO)CC1
InChIKey: PKYYMGNUSRHGPC-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 358.44, ALogP -0.01, HBA 5, HBD 1, PSA 67.33, QED 0.75
Compound (SMILES): CC(C)NC(=O)CN1CCN(CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1
InChIKey: JSNMFWYSSQTDDD-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 0.52, HBA 5, HBD 1, PSA 76.2, QED 0.69
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3N2C(=O)N1CCCN1CCCCC1
InChIKey: QBXCYFQWHFUZDM-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 313.4, ALogP 2.26, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C1[C@@H]2CCCCN2C(=O)N1CCN1CCCCC1
InChIKey: SRVLSWOYTUFZHW-LBPRGKRZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.36, ALogP 1.29, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1[C@H]2Cc3ccccc3CN2C(=O)N1CCN1CCCCC1
InChIKey: NVEMUXYGTVZYIT-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 313.4, ALogP 1.86, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3ccccc3)c(Br)c2)CSC1
InChIKey: KIZKQKCZXNHFRK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 513.21, ALogP 4.86, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CSC1
InChIKey: VCQPZLVKNCRCMJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 565.64, ALogP 5.65, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCCCC1
InChIKey: RFUKKCGOBWHAED-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against opioid receptor sigma 1 of guinea pig cerebral cortex using [3H](+)-pentazocine upon incubation for 150 minutes at 22 degree C
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 327.43, ALogP 2.25, HBA 3, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-DJJRCKLJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1061.3
Compound (SMILES): CN1CCN(CCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1
InChIKey: YRHWUPLAPIVQAX-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 342.44, ALogP 1.01, HBA 4, HBD 0, PSA 47.1, QED 0.77
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)CCC1
InChIKey: XSQHOGXKEBMGHR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.26, ALogP 5.22, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)COC1
InChIKey: GOGSHDUZMWCNCO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 426.23, ALogP 4.06, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): CN(C)CCCN1CCN(CCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)CC1
InChIKey: PIUURYRUWDRZAO-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.57, ALogP 1.33, HBA 5, HBD 0, PSA 50.34, QED 0.6
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCN(CCO)CC1
InChIKey: AZOUFCCLNWXKJU-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 372.47, ALogP 0.38, HBA 5, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIKey: OIHHELVXIPDXIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.34, ALogP 2.32, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2cc(Br)c(OCc3c(F)cccc3Cl)c(Br)c2)CCC1
InChIKey: GCFDRIDFVKBEMX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 547.6, ALogP 6.09, HBA 3, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)C(O)CC3)c(F)c2)c1
InChIKey: OEDWTWLCDASQHI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 371.36, ALogP 2.98, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCN(Cc2ccccc2)CC1
InChIKey: VQPUTWGLRCTHSC-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.54, ALogP 2.58, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FCPKJXJAISQPKX-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.55, ALogP 2.31, HBA 6, HBD 0, PSA 65.56, QED 0.61
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: WHXZAJKEFVSXHI-TTXQQQQPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1187.2
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MVEXLQMDJOVCFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.36, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJFAJGZOLWWKBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.33, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ISZMJWBQCGWNNM-WXLOQYKYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1313.09
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIKey: SOAPFIVAYXWGKD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 309.35, ALogP 2.2, HBA 4, HBD 0, PSA 75, QED 0.63
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCNC1CCN(Cc2ccccc2)CC1
InChIKey: RSSDKVYHDBOIDB-DEOSSOPVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.57, ALogP 3.02, HBA 4, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCNCc1ccccc1
InChIKey: NZBHPHZAVITLQF-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 349.43, ALogP 2.56, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LMOLTVREAPCOOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(O)cc2)cc1
InChIKey: NGUFATXOGLRQTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VQAPSMWGGKSMKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCNCCCCc1ccccc1
InChIKey: DNFINBGUPDUJRO-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 391.52, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CN(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: BQUNKFIRLJGFAU-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 349.43, ALogP 2.51, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
InChIKey: SPIXUCBYSFERMW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: QUSHLFKUHGFZFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.41, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: MLUHCMRZZNXKAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.33, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3O)c(F)c2)c1
InChIKey: BZUKHWIVKMDFFY-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminally truncated recombinant human dihydroorotate dehydrogenase using in vitro enzyme assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 371.36, ALogP 2.98, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): CN(CCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: VMUZNENHJXEESW-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 363.46, ALogP 2.55, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-OZHBEKPPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1075.29
Compound (SMILES): CN(CCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: AVNLNNOUFCZJOC-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 377.49, ALogP 2.94, HBA 3, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZYQKSSGGSWACEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.32, ALogP 2.6, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: JTZACODMRDSWHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIKey: WJSBSGFLLJDNNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against ovine cyclooxygenase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: KCLKKUARHZJXBX-ADLHATSZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory concentration against human somatostatin receptor type 2 in CC531 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1327.08
Compound (SMILES): CN(CCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: UBDSKXKAGDAMGP-QFIPXVFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.52, ALogP 3.33, HBA 3, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CN(CCCCCc1ccccc1)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: CEVVHGQFCVNJJE-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.54, ALogP 3.72, HBA 3, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: HGRPPZKIXIZLRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.48, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)CCc1ccccc1
InChIKey: OPVCQQIBZYSXFB-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory activity against opioid receptor sigma 1 in guinea pig cerebral cortex using [3H](+)-pentazocine as radio ligand at pH 7.5 for 150 min at 22 degree C 
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 377.49, ALogP 2.94, HBA 3, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: AGUZAIMBKPZTGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.35, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)nc2)CC1
InChIKey: DOVTZHSQYCZIIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-HT1A receptor using porcine cortical membrane and [3H]-8-OH-DPAT as radioligand 
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56