lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCCCN3CCN(c4cccc(C)c4C)CC3)nc2-c2ccccc2)cc1
InChIKey: SDELPNZPQHTXIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 523.68, ALogP 5.11, HBA 6, HBD 1, PSA 62.63, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: JEKNYMKFHWTAIS-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 1779 nM (pChEMBL 5.75)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccnc(Br)c1
InChIKey: NMQYIPALGQQFCB-VUCQSIFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.53
Compound (SMILES): Cc1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: COQZBDBMRLFDRK-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccco1
InChIKey: WADBSLRRIAJDGK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
InChIKey: CNECFZVDGRAPIN-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells assessed as stimulation of 86Rb+ efflux preincubated for 10 mins by liquid scintillation counting
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 275.31, ALogP 1.01, HBA 6, HBD 2, PSA 80.41, QED 0.82
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(CC(C)C)c2C)CC1
InChIKey: WIADIALKINPUDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.04, ALogP 4.06, HBA 5, HBD 1, PSA 53.4, QED 0.62
Compound (SMILES): CCCn1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: UYDMKMOJVOCNCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 427.59, ALogP 2.44, HBA 6, HBD 2, PSA 73.63, QED 0.68
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: XDJQMZTWECSFPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): CN(C)CCCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: JAOUJDDSXCIDJS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.5, ALogP 4.08, HBA 4, HBD 1, PSA 46.55, QED 0.4
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccsc1
InChIKey: ADRMWSOKGDTCPC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XTUCGYCEOQKVGI-UMZWJABMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.59, ALogP 1.27, HBA 7, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): CCN(CC)CCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: JOVMTOKUHQGASN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.52, ALogP 4.47, HBA 4, HBD 1, PSA 46.55, QED 0.48
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCCn3ccnc3)c2c1)c1cccs1
InChIKey: VGICJGJGAHHFCI-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 363.49, ALogP 4.42, HBA 5, HBD 1, PSA 61.13, QED 0.3
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c1C
InChIKey: CPTMTPODYRWAHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): CCCc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: RAZNWWDFVRZIFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.47, ALogP 4.99, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): CN1CCC(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)CC1
InChIKey: VCEXKCPFOSVMFK-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.61, ALogP 1.78, HBA 6, HBD 3, PSA 85.27, QED 0.63
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2C)cc1
InChIKey: KLFKNFRLZJDZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 516.47, ALogP 4.75, HBA 6, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): NC1CCc2c(Br)ccc(Br)c2CC1=O
InChIKey: KATGOXLVXGJULC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.02, ALogP 2.6, HBA 2, HBD 1, PSA 43.09, QED 0.74
Compound (SMILES): CN1CCCC(n2ccc3ccc(/N=C(\N)c4cccs4)cc32)CC1
InChIKey: ZDRRFCLOXPSOGC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 352.51, ALogP 4.4, HBA 4, HBD 1, PSA 46.55, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: JEKNYMKFHWTAIS-XMMPIXPASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 461.61, ALogP 3.02, HBA 6, HBD 2, PSA 73.63, QED 0.57
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: WKFAPLKCZNAYLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 544.48, ALogP 4.51, HBA 7, HBD 1, PSA 71.86, QED 0.44
Compound (SMILES): COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1
InChIKey: LHEJTKMJJCJPDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.06, ALogP 4.4, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C
InChIKey: LACMMHDNOBHVQF-JOCHJYFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)CNC(=O)c3nc(C)n(-c4ccccc4F)c3C)CC2)c1C
InChIKey: LACMMHDNOBHVQF-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 1031 nM (pChEMBL 5.989999771118164)
Descriptors: MW 479.6, ALogP 3.16, HBA 6, HBD 2, PSA 73.63, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C
InChIKey: VRODRHYZYZUMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.62, ALogP 2.69, HBA 6, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: QDRMTYQLXZSORG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.42, ALogP 4.35, HBA 5, HBD 1, PSA 53.4, QED 0.58
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3C)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: FSVRRFIIJNMQRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding Assay: For serotonin transporter binding assays, a reaction mixture with a final volume of 0.25 ml was prepared by mixing a test compound, human serotonin transporter membrane expressed in HEK-293 cells (PerkinElmer, 5 ug/well), [3H]Imipramine (PerkinElmer, 2 nM) and 50 mM Tris-HCl (pH 7.4) buffer containing 120 mM NaCl and 5 mM KCl. The reaction mixture was incubated for 30 min at 27° C., and harvested through filtermate A glass fiber filter presoaked in 0.5% PEI with ice cold 50 mM Tris-HCl buffer (pH 7.4) containing 0.9% NaCl.
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 524.11, ALogP 5.05, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): CN(C)CCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: GSWFTSBRUQGJAA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 326.47, ALogP 3.69, HBA 4, HBD 1, PSA 46.55, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1
InChIKey: FPVNLHBKJTWGSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DABHNIFLGYAFIA-OUBLWOLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: ZTGDWDNXGYCMFI-XGTKUTNFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C
InChIKey: VLJJUAAYWAAFPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 425.62, ALogP 3.71, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCCC3)c2c1)c1cccs1
InChIKey: DDHBYBSCEWKJLW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.53
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccoc1
InChIKey: VYTLCNSINNARDN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: BFKXECRCGFSREC-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): CN(C)CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: COMLTLNNOUKOBL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.44, ALogP 3.3, HBA 4, HBD 1, PSA 46.55, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: DGDZAQYQPGLDNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 473.67, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: DUNBLEBIUURXSN-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: OCPQVXLDVBEGMQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 expressed in baculovirus infected sf9 cells using R-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: NUEJBTILNWQDFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: XFZZDIHCNHYESF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: MMAQGTSQMRXGFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: BZMIPAGTGZJILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 9.86 nM (pChEMBL 8.010000228881836)
Descriptors: MW 560.48, ALogP 3.48, HBA 8, HBD 2, PSA 92.09, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: ONJTWDURXBBJFB-HJUABUFYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells after 1 hr
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Biochemical Kinase Assay : Recombinant FGFR1 (2.5 nM), or FGFR4 (12 nM) was prepared as a mixture with substrate KKKSPGEYVNIEFG (SEQ ID NO:1) (20 μM, FGFR1 substrate); Poly [E,Y]4:1 (0.2 mg/ml, FGFR2,3,4 substrate)] in kinase reaction buffer (20 mM HEPES-HCl, pH 7.5, 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 0.02% Brij35, 0.1 mM Na3VO4, 0.02 mg/ml BSA, 2 mM DTT, and 1% DMSO). Compound was added to the enzyme/substrate mixture using acoustic technology and pre-incubated for 0, 15, or 60 minutes at room temperature. After compound pre-incubation, 33P-γ-ATP was added at a final concentration of 10 μM to initiate kinase reactions. Reactions were incubated for 120 minutes at room temperature.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine
Measurement: EC50 > 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
InChIKey: BVAJDOKRKXCEOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 3.15, HBA 7, HBD 1, PSA 96.86, QED 0.75
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2
InChIKey: VTHJWDKDWWJBFE-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.58, ALogP 3.23, HBA 8, HBD 2, PSA 124.51, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
InChIKey: MSPRXNQLTFALLV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 448.52, ALogP 2.82, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: DSKDBMUPKFMBDZ-LYBHJNIJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.55, ALogP 4.96, HBA 5, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCOCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: SRTMLRVZSLOOCF-LTGZKZEYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: IC50 = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.52, ALogP 3.31, HBA 6, HBD 0, PSA 75.33, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: KNSNIMFBLSWAKH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 450.5, ALogP 2.61, HBA 9, HBD 2, PSA 124.87, QED 0.56
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2
InChIKey: MVGFNFSGZKTVHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.51, ALogP 2.48, HBA 9, HBD 2, PSA 128.53, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: CRBLLNHYYCHVFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 2.77, HBA 8, HBD 2, PSA 115.64, QED 0.58
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using vivid red as substrate
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: YWKNDUOUXKTDLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.43, ALogP 2.78, HBA 7, HBD 4, PSA 114.37, QED 0.54
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIKey: SILSIRUUAVFJPH-WKILWMFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPY1 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 491.73, ALogP 5.47, HBA 7, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: KXXRJPLVGJYKNI-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human NPY1 receptor assessed as calcium mobilization by FLIPR assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.66, ALogP 4.37, HBA 6, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): Nc1ncnc2c1sc1ccccc12
InChIKey: UWAHPYYKKCDGEN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 201.25, ALogP 2.43, HBA 4, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: WUPRAPFVHDVNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPXSEIKYSLLDBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: ZNPGUOAVCPGMFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(O)c2)cc1
InChIKey: ARBNYMQQEDTZTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 273.31, ALogP 1.44, HBA 3, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(C#Cc2cccc(F)c2)cc1
InChIKey: JDTYHDTXJXYPHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2ccccc2)c1
InChIKey: OCAOEAYUHKXMOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: XOLQGHOQNJNLTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1
InChIKey: XGMHQWMQPHELII-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 287.34, ALogP 1.74, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(C#Cc2cccc(F)c2)c1
InChIKey: MDKUJRWFTKRVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81