lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(=O)NCCCN(C)C)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: IPCGGKHSMHMGPH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 499.74, ALogP 5.39, HBA 5, HBD 2, PSA 66.73, QED 0.36
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: VMSJVXXGUPPMBZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 527.79, ALogP 6.17, HBA 5, HBD 2, PSA 66.73, QED 0.27
Compound (SMILES): C#CCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC
InChIKey: UBHJGCOFTUTHKP-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.64, ALogP 5.07, HBA 4, HBD 2, PSA 63.49, QED 0.49
Compound (SMILES): CCn1c(C(=O)NCC(OC)OC)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: MMOKGPDBUYJSAM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 502.7, ALogP 5.06, HBA 6, HBD 2, PSA 81.95, QED 0.37
Compound (SMILES): CCn1c(C(=O)NCCCN2CCOCC2)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: CFKHAUNRVBULOY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.78, ALogP 5.16, HBA 6, HBD 2, PSA 75.96, QED 0.34
Compound (SMILES): CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: RYOWOAPLNDUBDH-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.66, ALogP 4.4, HBA 5, HBD 3, PSA 89.51, QED 0.47
Compound (SMILES): CCn1c(C(=O)N(CCC#N)CCC#N)ccc1C(CC)(CC)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIKey: XYSULCHOWIQAMZ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 520.72, ALogP 5.98, HBA 6, HBD 1, PSA 102.28, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(=O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIKey: BEOYYCCAKZZHCT-HRFSGMKKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 526.72, ALogP 6.15, HBA 5, HBD 2, PSA 97.63, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccc(C(CC)(CC)c2ccc(OCC(O)C(C)(C)C)c(C)c2)n1CC)C(=O)O
InChIKey: XVDLXGBGDRSWNJ-MNDZQCTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 528.73, ALogP 5.94, HBA 5, HBD 3, PSA 100.79, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(CC)(CC)c3ccc(OCC(O)C(C)(C)C)c(C)c3)n2CC)cc1
InChIKey: GPNLJYGOBUPCEA-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D3 receptor in human HL-60 cells assessed as induction of cell differentiation after 96 hrs by NBT dye-based microscopic analysis
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.74, ALogP 7.36, HBA 5, HBD 2, PSA 72.72, QED 0.25
Compound (SMILES): Fc1ccc(-c2cn([C@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 10436 nM (pChEMBL 4.980000019073486)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: TZWVPYLQJDFQHL-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 5201 nM (pChEMBL 5.28000020980835)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): Fc1ccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)cc1
InChIKey: AGNZBWKVIGAWTQ-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 272.33, ALogP 2.35, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): COc1cccc(-c2cn([C@H]3CN4CCC3CC4)nn2)c1
InChIKey: ICKPJMDBIACNSE-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human recombinant alpha4beta2 nicotinic receptor expressed in SH-SY5Y cells after 120 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.22, HBA 5, HBD 0, PSA 43.18, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: WXFJAWWXWDNJPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 25585.86 nM (pChEMBL 4.590000152587891)
Descriptors: MW 489.53, ALogP 4.35, HBA 8, HBD 0, PSA 119.93, QED 0.28
Compound (SMILES): COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12
InChIKey: NHAMBLRUUJAFOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.45, ALogP 4.17, HBA 7, HBD 2, PSA 90.88, QED 0.46
Compound (SMILES): COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: ROSZQUGMKRPSMI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 385.47, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.55
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNC4)c(Cl)cnc3[nH]2)cc1
InChIKey: HYIAOLHEBOQEFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.85, ALogP 3.31, HBA 5, HBD 3, PSA 74.86, QED 0.65
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(Br)cnc3[nH]2)cc1
InChIKey: HESDEZZFAPSHPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 430.35, ALogP 4.15, HBA 5, HBD 2, PSA 66.07, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)ccnc3[nH]2)cc1
InChIKey: KJBOCWRPTFVRRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.05, HBA 5, HBD 3, PSA 74.86, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C#N)cnc3[nH]2)cc1
InChIKey: IXXOFUFGYVUPSF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.46, ALogP 3.26, HBA 6, HBD 2, PSA 89.86, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCN(C)CC4)c(C(N)=O)cnc3[nH]2)cc1
InChIKey: OUSJHAGZMDHNGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 394.48, ALogP 2.49, HBA 6, HBD 3, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(F)c1
InChIKey: GWTXIMSKWFPTGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c(C)c1
InChIKey: CKAVJHQWDXVBDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.9, ALogP 4.01, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1F
InChIKey: VIOYOVMECMDXFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.85, ALogP 3.98, HBA 5, HBD 3, PSA 74.86, QED 0.6
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIKey: LTNYMWFDMCGLQP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: In Vitro Assay: In vitro URAT1 assay can be used to identify compounds having potential activity for decreasing serum uric acid. In a suitable test, the vectors that encode human URAT1 (URAT1 cDNA: Guangzhou Copoeia EX-T4563-M02) were used to transfect cells (human embryonic kidney cells, HEK293: Cell Bank of the Chinese Academy of Sciences, GNHu18). The transfected cells HEK293/hURAT1 cells were obtained, then their uptake ability of radiolabeled uric acid was determined. The activity of the compounds as URAT1 inhibitors can be evaluated by the ability of the compounds to block the uptake of uric acid in the transfected cells.The HEK293/hURAT1 cells in Eagle's minimal essential medium (EMEM) were inoculated in a 48-well plate that was coated with poly-D-lysine (Becton Dickinson, Catalog No. 356509), with an inoculation density of 105 cells/well, and incubated overnight. A reaction solution containing 14C uric acid (American Radioactive Compound, Catalog No. ARC 0513A) with a final concentration of 11.57 μM was prepared by the use or non-use of the test compounds in Hanks balanced salt solution (HBSS). The Hanks balanced salt solution (HBSS) contained 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 1.3 mM calcium gluconate, 5.6 mM glucose and 25 mM HEPES (pH 7.3). After the medium was washed with the wash buffer (125 mM sodium gluconate, 10 mM HEPES, pH 7.3) for one time, the reaction solution prepared from the above step was added to each well and incubated at room temperature for 12 minutes. Then the reaction solution was removed, the cells were washed twice with the wash buffer and lysed with 0.2 M NaOH for 5 minutes. The cell lysate was transferred to a 96-well culture plate with a scintillation fluid (PerkinElmer, Catalog No. 1450-401), and counting of radioactivity was carried out on a Microbeta counter (PerkinElmer).
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 259.33, ALogP 3.33, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChIKey: QGBWIYLNOBYNDL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: In Vitro Assay: In vitro URAT1 assay can be used to identify compounds having potential activity for decreasing serum uric acid. In a suitable test, the vectors that encode human URAT1 (URAT1 cDNA: Guangzhou Copoeia EX-T4563-M02) were used to transfect cells (human embryonic kidney cells, HEK293: Cell Bank of the Chinese Academy of Sciences, GNHu18). The transfected cells HEK293/hURAT1 cells were obtained, then their uptake ability of radiolabeled uric acid was determined. The activity of the compounds as URAT1 inhibitors can be evaluated by the ability of the compounds to block the uptake of uric acid in the transfected cells.The HEK293/hURAT1 cells in Eagle's minimal essential medium (EMEM) were inoculated in a 48-well plate that was coated with poly-D-lysine (Becton Dickinson, Catalog No. 356509), with an inoculation density of 105 cells/well, and incubated overnight. A reaction solution containing 14C uric acid (American Radioactive Compound, Catalog No. ARC 0513A) with a final concentration of 11.57 μM was prepared by the use or non-use of the test compounds in Hanks balanced salt solution (HBSS). The Hanks balanced salt solution (HBSS) contained 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 1.3 mM calcium gluconate, 5.6 mM glucose and 25 mM HEPES (pH 7.3). After the medium was washed with the wash buffer (125 mM sodium gluconate, 10 mM HEPES, pH 7.3) for one time, the reaction solution prepared from the above step was added to each well and incubated at room temperature for 12 minutes. Then the reaction solution was removed, the cells were washed twice with the wash buffer and lysed with 0.2 M NaOH for 5 minutes. The cell lysate was transferred to a 96-well culture plate with a scintillation fluid (PerkinElmer, Catalog No. 1450-401), and counting of radioactivity was carried out on a Microbeta counter (PerkinElmer).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.23, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.92
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCOc2ccccc2-c2cnc[nH]2)cc1
InChIKey: UGJSPCDPWVQJIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction in N-formyl kynurenine formation by UV-visible spectroscopic analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 397.48, ALogP 4.88, HBA 3, HBD 2, PSA 67.01, QED 0.45
Compound (SMILES): OC(CC1c2ccccc2-n2cncc21)C1CCCCC1
InChIKey: MENMLCRHDMAGQE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 3.65, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): Nc1oc2c(-c3ccnc(N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ARHQGLADNSROFM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 439.88, ALogP 4.84, HBA 7, HBD 2, PSA 89.44, QED 0.47
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(C(CC(=O)O)C(F)(F)F)cc1NC(=O)Nc1ccc(F)cc1F
InChIKey: LLRWXYAXYSABOE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Biological Activity Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 515.52, ALogP 6.85, HBA 3, HBD 3, PSA 81.67, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)on1
InChIKey: JFOVWQVFKHJGRN-WOJBJXKFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2. The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 454.57, ALogP 5.61, HBA 5, HBD 3, PSA 107.7, QED 0.48
Compound (SMILES): CCCC(CCC)Oc1c(Br)cc(-c2ccccc2-c2nnn[nH]2)cc1NC(=O)Nc1ccccc1F
InChIKey: RCDIDCDPBBVKLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 4.49 nM (pChEMBL 8.350000381469727)
Descriptors: MW 567.46, ALogP 7.43, HBA 5, HBD 3, PSA 104.82, QED 0.18
Compound (SMILES): c1cc2cc(-c3cn([C@H]4CN5CCC4CC5)nn3)ccc2o1
InChIKey: LWQLZCWBSPLMBP-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human recombinant alpha4beta2 nicotinic receptor expressed in SH-SY5Y cells after 120 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 294.36, ALogP 2.96, HBA 5, HBD 0, PSA 47.09, QED 0.73
Compound (SMILES): c1cc2cc(-c3cn(C4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: FBFVECUFQXIPMF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human recombinant alpha4beta2 nicotinic receptor expressed in SH-SY5Y cells after 120 mins by scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.37, ALogP 2.69, HBA 4, HBD 1, PSA 49.74, QED 0.79
Compound (SMILES): CNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: QIGYMOQNNAMNRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.27, ALogP 1.69, HBA 5, HBD 2, PSA 96.3, QED 0.52
Compound (SMILES): CCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: LIOOSNFBAOLBOF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 298.3, ALogP 2.08, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): CCCCCCCCCCCCNC(=O)c1cc2c(ccc3c(C)cc(=O)oc32)oc1=N
InChIKey: HCWRMBJJTLEOOL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.57, ALogP 5.98, HBA 5, HBD 2, PSA 96.3, QED 0.21
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NC3CC3)cc12
InChIKey: OJQOOEGPIAPNKX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.31, ALogP 2.22, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NC3CCCCC3)cc12
InChIKey: PHJCDRRQJGMVBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.39, ALogP 3.39, HBA 5, HBD 2, PSA 96.3, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)N3CCCC3)cc12
InChIKey: JNVKCNJAACGUID-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 324.34, ALogP 2.56, HBA 5, HBD 1, PSA 87.51, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3ccccc3)cc12
InChIKey: XVVUYOBDAZUWNG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 360.37, ALogP 3.26, HBA 5, HBD 2, PSA 96.3, QED 0.43
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CC1
InChIKey: PXFIFZZCAMIKLL-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: In Vitro Assay: In vitro URAT1 assay can be used to identify compounds having potential activity for decreasing serum uric acid. In a suitable test, the vectors that encode human URAT1 (URAT1 cDNA: Guangzhou Copoeia EX-T4563-M02) were used to transfect cells (human embryonic kidney cells, HEK293: Cell Bank of the Chinese Academy of Sciences, GNHu18). The transfected cells HEK293/hURAT1 cells were obtained, then their uptake ability of radiolabeled uric acid was determined. The activity of the compounds as URAT1 inhibitors can be evaluated by the ability of the compounds to block the uptake of uric acid in the transfected cells.The HEK293/hURAT1 cells in Eagle's minimal essential medium (EMEM) were inoculated in a 48-well plate that was coated with poly-D-lysine (Becton Dickinson, Catalog No. 356509), with an inoculation density of 105 cells/well, and incubated overnight. A reaction solution containing 14C uric acid (American Radioactive Compound, Catalog No. ARC 0513A) with a final concentration of 11.57 μM was prepared by the use or non-use of the test compounds in Hanks balanced salt solution (HBSS). The Hanks balanced salt solution (HBSS) contained 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 1.3 mM calcium gluconate, 5.6 mM glucose and 25 mM HEPES (pH 7.3). After the medium was washed with the wash buffer (125 mM sodium gluconate, 10 mM HEPES, pH 7.3) for one time, the reaction solution prepared from the above step was added to each well and incubated at room temperature for 12 minutes. Then the reaction solution was removed, the cells were washed twice with the wash buffer and lysed with 0.2 M NaOH for 5 minutes. The cell lysate was transferred to a 96-well culture plate with a scintillation fluid (PerkinElmer, Catalog No. 1450-401), and counting of radioactivity was carried out on a Microbeta counter (PerkinElmer).
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 324.2, ALogP 3.71, HBA 3, HBD 1, PSA 50.19, QED 0.94
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCCC1
InChIKey: GGHJJKMZKBPJRM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: In Vitro Assay: In vitro URAT1 assay can be used to identify compounds having potential activity for decreasing serum uric acid. In a suitable test, the vectors that encode human URAT1 (URAT1 cDNA: Guangzhou Copoeia EX-T4563-M02) were used to transfect cells (human embryonic kidney cells, HEK293: Cell Bank of the Chinese Academy of Sciences, GNHu18). The transfected cells HEK293/hURAT1 cells were obtained, then their uptake ability of radiolabeled uric acid was determined. The activity of the compounds as URAT1 inhibitors can be evaluated by the ability of the compounds to block the uptake of uric acid in the transfected cells.The HEK293/hURAT1 cells in Eagle's minimal essential medium (EMEM) were inoculated in a 48-well plate that was coated with poly-D-lysine (Becton Dickinson, Catalog No. 356509), with an inoculation density of 105 cells/well, and incubated overnight. A reaction solution containing 14C uric acid (American Radioactive Compound, Catalog No. ARC 0513A) with a final concentration of 11.57 μM was prepared by the use or non-use of the test compounds in Hanks balanced salt solution (HBSS). The Hanks balanced salt solution (HBSS) contained 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 1.3 mM calcium gluconate, 5.6 mM glucose and 25 mM HEPES (pH 7.3). After the medium was washed with the wash buffer (125 mM sodium gluconate, 10 mM HEPES, pH 7.3) for one time, the reaction solution prepared from the above step was added to each well and incubated at room temperature for 12 minutes. Then the reaction solution was removed, the cells were washed twice with the wash buffer and lysed with 0.2 M NaOH for 5 minutes. The cell lysate was transferred to a 96-well culture plate with a scintillation fluid (PerkinElmer, Catalog No. 1450-401), and counting of radioactivity was carried out on a Microbeta counter (PerkinElmer).
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.25, ALogP 4.49, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(O)C1(Sc2ccnc3ccc(-c4cccc(F)c4)cc23)CCC1
InChIKey: LSISNHXJJMUKSJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: In Vitro Assay: In vitro URAT1 assay can be used to identify compounds having potential activity for decreasing serum uric acid. In a suitable test, the vectors that encode human URAT1 (URAT1 cDNA: Guangzhou Copoeia EX-T4563-M02) were used to transfect cells (human embryonic kidney cells, HEK293: Cell Bank of the Chinese Academy of Sciences, GNHu18). The transfected cells HEK293/hURAT1 cells were obtained, then their uptake ability of radiolabeled uric acid was determined. The activity of the compounds as URAT1 inhibitors can be evaluated by the ability of the compounds to block the uptake of uric acid in the transfected cells.The HEK293/hURAT1 cells in Eagle's minimal essential medium (EMEM) were inoculated in a 48-well plate that was coated with poly-D-lysine (Becton Dickinson, Catalog No. 356509), with an inoculation density of 105 cells/well, and incubated overnight. A reaction solution containing 14C uric acid (American Radioactive Compound, Catalog No. ARC 0513A) with a final concentration of 11.57 μM was prepared by the use or non-use of the test compounds in Hanks balanced salt solution (HBSS). The Hanks balanced salt solution (HBSS) contained 125 mM sodium gluconate, 4.8 mM potassium gluconate, 1.2 mM potassium dihydrogen phosphate, 1.2 mM magnesium sulfate, 1.3 mM calcium gluconate, 5.6 mM glucose and 25 mM HEPES (pH 7.3). After the medium was washed with the wash buffer (125 mM sodium gluconate, 10 mM HEPES, pH 7.3) for one time, the reaction solution prepared from the above step was added to each well and incubated at room temperature for 12 minutes. Then the reaction solution was removed, the cells were washed twice with the wash buffer and lysed with 0.2 M NaOH for 5 minutes. The cell lysate was transferred to a 96-well culture plate with a scintillation fluid (PerkinElmer, Catalog No. 1450-401), and counting of radioactivity was carried out on a Microbeta counter (PerkinElmer).
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.42, ALogP 5.14, HBA 3, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccccc2)CC1
InChIKey: NHIJPUMRKSHLBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.59, ALogP 3.97, HBA 4, HBD 0, PSA 49.85, QED 0.65
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: PHWAYSNJBMZAQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: IUARTZMVOSJCJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.58, ALogP 4.11, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DENZLVKUHPRTLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 420.58, ALogP 2.71, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccccc1
InChIKey: NQJVSNLXUDSRRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 2346 nM (pChEMBL 5.630000114440918)
Descriptors: MW 430.61, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cccc(F)c1
InChIKey: OEMQARURTNJNIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 4511 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: APKDIQSHDGVEMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 9054 nM (pChEMBL 5.039999961853027)
Descriptors: MW 448.6, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CN(C1CCN(CCOc2ccccc2C(C)(C)C)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: MKSFZMXFGKIKIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 9626 nM (pChEMBL 5.019999980926514)
Descriptors: MW 434.61, ALogP 2.88, HBA 6, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccccc1
InChIKey: BGYJOXOWJPLJPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.6, ALogP 4.52, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1
InChIKey: PGTJGPUZZYVGHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.59, ALogP 4.66, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): CN(C1CCN(CCOc2ccccc2-c2ccccc2)CC1)S(=O)(=O)c1cnn(C)c1
InChIKey: VDUFANHTAMLEII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 454.6, ALogP 3.25, HBA 6, HBD 0, PSA 67.67, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: PFSNIQDNVQKULM-ANULTFPQSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 652.82, ALogP -1.01, HBA 10, HBD 9, PSA 277.37, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DXOAHXROMGLONQ-JYJNAYRXSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 524.65, ALogP -0.63, HBA 8, HBD 7, PSA 222.25, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DXOAHXROMGLONQ-PMPSAXMXSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 524.65, ALogP -0.63, HBA 8, HBD 7, PSA 222.25, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDQQQBAXCWRZGU-STQMWFEESA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.52, ALogP 0.62, HBA 6, HBD 5, PSA 150.06, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: UDQQQBAXCWRZGU-OLZOCXBDSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.52, ALogP 0.62, HBA 6, HBD 5, PSA 150.06, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: MKIFOMQJVLQJPK-QMMMGPOBSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 0.09, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VAHZBDOLKHNQEE-CVEARBPZSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 446.58, ALogP 1.78, HBA 6, HBD 5, PSA 150.06, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1ccccc1
InChIKey: BTNDVCPNWVRRHA-IRXDYDNUSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 1.17, HBA 4, HBD 5, PSA 137.17, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)c1ccccc1
InChIKey: BTNDVCPNWVRRHA-SJORKVTESA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 1.17, HBA 4, HBD 5, PSA 137.17, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: CELGTMXBGQBLGE-KKUMJFAQSA-N
Target: Suppressor of tumorigenicity 14 protein homolog (SINGLE PROTEIN), Mus musculus
UniProt: P56677
Assay: Inhibition of mouse recombinant matriptase using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition measured for 15 to 120 mins by plate reader analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP -1.01, HBA 6, HBD 6, PSA 193.71, QED 0.18
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2cccs2)cc1
InChIKey: WVMHVWONHKSDGW-BUSIMMOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate measured for 30 mins
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 270.35, ALogP 4.21, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIKey: LJQKDUGNSCMZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-n3cc4ccc(C(=O)O)cc4n3)ccc2N2CCCCC2)cc1
InChIKey: REUBVRUCQDAYAF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.27, HBA 5, HBD 2, PSA 87.46, QED 0.43
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2
InChIKey: JYYSDZNVELJCGG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 ATPase in human A549 cells assessed as accumulation of K48 poly-ubiquitinated proteins incubated for 6 hrs by immunofluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 412.5, ALogP 3.09, HBA 6, HBD 3, PSA 97.86, QED 0.47