lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1ccccc1
InChIKey: KTINRAQJJPNJIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 257.31, ALogP 1.73, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Cc1ccc(C#Cc2ccccc2S(N)(=O)=O)cc1
InChIKey: UUVIXVRUMQEVTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 271.34, ALogP 2.04, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccccc1C#Cc1cccc(F)c1
InChIKey: ZKQUDWOVNSMSPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12-catalyzed CO2 hydration activity by stopped flow assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.3, ALogP 1.87, HBA 2, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2F)[nH]1
InChIKey: RSJDFTPJBMVFEC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 359.45, ALogP 3.89, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2ccccc2Cl)[nH]1
InChIKey: ALOWVBGCHHQIHK-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): O=c1nc(SCc2ccccc2)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: JKHYSSUZYRXJOO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase IIalpha using plasmid pNO1 as a substrate after 30 mins
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 375.91, ALogP 4.4, HBA 5, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): Nc1ncnc2sc3c(c12)CCCC3
InChIKey: QXPQVUQBEBHHQP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin expressed in FreeStyle 293 expression system using FITC-epsilonAcp-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by microchip type capillary electrophoresis method
Measurement: IC50 > 300000 nM (pChEMBL 3.5230000019073486)
Descriptors: MW 205.29, ALogP 2.15, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: ZWSKQYINLNUCMK-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.25, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)c1ccco1
InChIKey: IPLMZBHGWQTVKV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 393.87, ALogP 4.82, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C(=O)CN(C)C)CC1
InChIKey: FPYXGFFQMKFPNO-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Competitive inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.02, ALogP 3.5, HBA 5, HBD 0, PSA 42.39, QED 0.67
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccc(C)cc2)N1CCCN(C)C
InChIKey: RZVYHDCYMAMDJY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Mixed type inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by Lineweaver burk method
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 355.91, ALogP 5.06, HBA 3, HBD 0, PSA 18.84, QED 0.75
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-VZWAGXQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: VCOQYWMIQYBNBE-MKQKURRLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 726.52, ALogP 0.84, HBA 15, HBD 1, PSA 205.3, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-KDBYPZKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-VZWAGXQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HUUOHQDOELKFLT-MKQKURRLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 758.52, ALogP -0.48, HBA 16, HBD 1, PSA 239.44, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2I)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXUANUCGSZCMIN-ZCNBPVIYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1046.77
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PZAADDBETNQQNV-ATUSIUITSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 920.88, ALogP -1.55, HBA 24, HBD 1, PSA 336.8, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: CZVKAYMSJPPWDL-VVSAWPALSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 558.38, ALogP -1.45, HBA 11, HBD 5, PSA 181.02, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-VVSAWPALSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: UYXLZMVGWJAFCL-KDBYPZKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 590.37, ALogP -2.77, HBA 12, HBD 5, PSA 215.16, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c2I)cc1
InChIKey: MDOLOCZTJCAHOL-VDKXHGCISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 752.52, ALogP -4.94, HBA 17, HBD 8, PSA 294.31, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: PTBCKYJNVBXVED-OHQXVXRSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 626.62, ALogP -5.55, HBA 17, HBD 8, PSA 294.31, QED 0.13
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-RTJMFUJLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C#CCO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: FJPVNBVAUQVIBQ-CAKRBILKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by CO2 hydration based stopped flow assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 654.68, ALogP -0.43, HBA 16, HBD 2, PSA 225.53, QED 0.19
Compound (SMILES): O=C(O)COc1ncnc2cc(-c3ccc4[nH]ncc4c3)sc12
InChIKey: IWDISKBCTNXZQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli by KINOMEscan scanMAX assay
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.34, ALogP 2.7, HBA 6, HBD 2, PSA 100.99, QED 0.6
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCCCCCCCCN3CCC(Oc4nn(-c5c(O)cccc5F)c5c4CCCC5)CC3)ccc(O)c2[nH]1
InChIKey: MWNIKTJZFRMVQT-UMSFTDKQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 675.85, ALogP 6.04, HBA 9, HBD 5, PSA 135.87, QED 0.09
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CCc3ccccc3)c2n1
InChIKey: YQKKZNSKOPPFHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition human recombinant Pim1 using KKRNRLTLTV peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 395.92, ALogP 5.19, HBA 6, HBD 1, PSA 55.63, QED 0.36
Compound (SMILES): CSc1nc(Nc2ccccc2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: WFMZQMTTZLWZQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition human recombinant Pim1 using KKRNRLTLTV peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 375.5, ALogP 5.1, HBA 6, HBD 1, PSA 55.63, QED 0.38
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: RUGWEHSJQOJATO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition human recombinant Pim1 using KKRNRLTLTV peptide substrate in presence of [gamma-32P]-ATP
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 409.95, ALogP 5.75, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): CSc1nc(Nc2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: JSXXDWHFXXQDDJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-SRC (unknown origin) after 5 mins by scintillation counting analysis in presence of [gamma32P]ATP
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.4, ALogP 5.86, HBA 6, HBD 1, PSA 55.63, QED 0.29
Compound (SMILES): O=C(O)CSc1ncnc2cc(-c3ccc(Cl)cc3)sc12
InChIKey: CEXPQBKAAZOSJJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.83, ALogP 4.19, HBA 5, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: TWQVHRFBPFODIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.39, ALogP 3.41, HBA 6, HBD 1, PSA 86.87, QED 0.58
Compound (SMILES): CSc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: KJCQGDBVLKOAHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli by KINOMEscan scanMAX assay
Measurement: Kd = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 348.47, ALogP 4.26, HBA 6, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: MAUXTEABCSHUTA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli by KINOMEscan scanMAX assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 345.41, ALogP 2.63, HBA 6, HBD 2, PSA 106.17, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: NHXNHCQTGVIMIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.49, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): CCc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: FRJOVFNLSNXELB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 450.93, ALogP 3.12, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC1
InChIKey: VMDNBFPBHCDQLP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2541 nM (pChEMBL 5.590000152587891)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): CCOc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sc1C(=O)N1CCCC(C)C1
InChIKey: HCVSOJQZDUYODJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465.58, ALogP 4.5, HBA 8, HBD 2, PSA 100.44, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccnc(N3CCNCC3)c2)n1
InChIKey: IXGIDKKCSASRGG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 375.44, ALogP 1.98, HBA 8, HBD 3, PSA 99.06, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2)n1
InChIKey: JNAHXDJEKAMVMC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 402.46, ALogP 2.22, HBA 7, HBD 3, PSA 103.24, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(F)c2)n1
InChIKey: DONQOOXVVSQFSF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C(F)(F)F)c2)n1
InChIKey: TYNGHODBFDMDKR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 470.46, ALogP 3.24, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): COc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)ccc1C(=O)N1CCNCC1
InChIKey: JFIZOYQARFPKTF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 432.49, ALogP 2.23, HBA 8, HBD 3, PSA 112.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(C3CC3)c2)n1
InChIKey: KOLMPPLMZOKCEL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.53, ALogP 3.09, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCN(CCO)CC3)c(Cl)c2)n1
InChIKey: YOVKYRMUJHFQPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.96, ALogP 2.57, HBA 8, HBD 3, PSA 114.68, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)c(Cl)c2)n1
InChIKey: AXMMFQYWZDPEFR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): COC1CCN(C(=O)c2ccc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CC1
InChIKey: BZBBQXMBSCKMNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 465.95, ALogP 4.08, HBA 7, HBD 2, PSA 100.44, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCCNCC3)c(Cl)c2)n1
InChIKey: DAIZZWZDMLDKTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.93, ALogP 3.26, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)c(Cl)c2)n1
InChIKey: PIFIUSSWDVBNHK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 1227 nM (pChEMBL 5.909999847412109)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC34CC4)c(Cl)c2)n1
InChIKey: SKDYZXWYDRSLQY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)c(Cl)c2)n1
InChIKey: FNZJYDYAQSDVIG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.96, ALogP 3.65, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC4(CC4)C3)c(Cl)c2)n1
InChIKey: MREXTQDSRCXTPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H]3CN4)c(Cl)c2)n1
InChIKey: KXEVSPQLDCBMPG-IAGOWNOFSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3C[C@H]4CC[C@@H](C3)N4)c(Cl)c2)n1
InChIKey: JDWRBLXGJZCOBR-CALCHBBNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 462.95, ALogP 3.4, HBA 7, HBD 3, PSA 103.24, QED 0.43
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl
InChIKey: MEQKJTZVPMNRIL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNCC12CC2
InChIKey: FVHDMSVWNIOSFF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)cc2Cl)CCN1
InChIKey: QODQEZHGGGAGFQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 4588 nM (pChEMBL 5.340000152587891)
Descriptors: MW 491, ALogP 4.22, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCNC2(CC2)C1
InChIKey: PKUNWOUAVLHPIJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2501 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H]1CN2
InChIKey: ZCIUSITUWMIQKV-QZTJIDSGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1C[C@H]2CC[C@@H](C1)N2
InChIKey: MDTVHFCFGLWPLA-HDICACEKSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.98, ALogP 3.97, HBA 7, HBD 3, PSA 103.24, QED 0.39
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)cc1Cl)N1CCOCC1
InChIKey: WMGUFRGUWSBJIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 8484 nM (pChEMBL 5.070000171661377)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2Cl)n1
InChIKey: VYLRBDWVLQUOKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCNCC1
InChIKey: IUUXPGJNFRDNNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.95, ALogP 3.44, HBA 7, HBD 3, PSA 103.24, QED 0.42
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2Cl)n1
InChIKey: SRILLIICMJWIDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.89, ALogP 3.3, HBA 7, HBD 2, PSA 100.44, QED 0.51
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(Cl)c1)N1CCOCC1
InChIKey: VNRMUUKYYAXBAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.93, ALogP 3.87, HBA 7, HBD 2, PSA 100.44, QED 0.47
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1
InChIKey: OOGMREBBHKGEMT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 3, PSA 103.24, QED 0.47
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCNCC1
InChIKey: ZEZGZTLWRQKVFN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.49, ALogP 2.92, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2F)n1
InChIKey: FVUJKLFPRPTFJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.44, ALogP 2.78, HBA 7, HBD 2, PSA 100.44, QED 0.53
Compound (SMILES): O=C1Nc2cc(F)ccc2C1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FMLRXMFPOCCESX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5HT7 receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 401.91, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCOCC1
InChIKey: YLOQNKKMSVHVDC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.47, ALogP 3.35, HBA 7, HBD 2, PSA 100.44, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3(C)C)cc2F)n1
InChIKey: NOSOFFHRLGZNDK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CNCCN1C(=O)c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1
InChIKey: NLDJVGMNPDKWFL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNC(C)(C)C3)cc2F)n1
InChIKey: LDQVLKOHPKFODX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.51, ALogP 3.13, HBA 7, HBD 3, PSA 103.24, QED 0.44
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(Nc3nc(C4CC4)cn4c(-c5cn[nH]c5)cnc34)c(F)c2)CCN1
InChIKey: VQUVLPVWCDXSOK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.54, ALogP 3.7, HBA 7, HBD 3, PSA 103.24, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1
InChIKey: UXHHASKNWWRBLI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AurB
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.91, ALogP 2.87, HBA 7, HBD 3, PSA 103.24, QED 0.45
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@@H](NC(=O)CN)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)O
InChIKey: XLQOVPAFVSHLGV-VFWMWCIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1570.83
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: LXHAZNJVVVBJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.91, ALogP 3.65, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): COC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: BKJSIODGIVFGTL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.92, ALogP 3.78, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: QWHITGKBRLEYSC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.92, ALogP 3.56, HBA 6, HBD 0, PSA 67.15, QED 0.63
Compound (SMILES): CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
InChIKey: WTDORPHQLSCAEW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.98, ALogP 2.97, HBA 7, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: HOWZRGMUXMOUAI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: DDQNBVZKZXCOQE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1)C2
InChIKey: WWBXWWWAZYGPBG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.96, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1Cc1[nH]ncc12
InChIKey: ZVMAHZWUDYKAJT-RPCJCACASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2CC[C@@H](c3ccccc3)C1c1cn[nH]c1C2
InChIKey: COGPSDSDJBWMRQ-JGCRXCKMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccccc1F)C2
InChIKey: KYMTURMJKPIJCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1cccc(F)c1)C2
InChIKey: HWZSDECUKARGIQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(F)cc1)C2
InChIKey: TXILJKJKOYLCFT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.46, ALogP 4.2, HBA 4, HBD 1, PSA 78.95, QED 0.59
Compound (SMILES): O=C1OCCN1c1ccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HIRONKBRYBENQL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 532.54, ALogP 4.62, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-n3ccnc3)cc1)C2
InChIKey: RDNMKSJCMCSZGD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 513.55, ALogP 4.85, HBA 5, HBD 1, PSA 83.88, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1ccc(-c3cncs3)cc1)C2
InChIKey: HNLSEAHZKDLOFU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 530.6, ALogP 5.79, HBA 5, HBD 1, PSA 78.95, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: BKTXASGLTRKYKX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 504.53, ALogP 4.62, HBA 4, HBD 2, PSA 95.16, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc3ccccc3[nH]1)C2
InChIKey: JPQZUJGQGYTZPT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 453.96, ALogP 4.17, HBA 4, HBD 2, PSA 94.74, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1cccnc1)C2
InChIKey: KDNVMLRNFBKRHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.47, ALogP 4.06, HBA 4, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)o1
InChIKey: LEBFIEKFLKFSDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.45, ALogP 3.35, HBA 6, HBD 1, PSA 104.98, QED 0.65
Compound (SMILES): Cc1cnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(C(F)(F)F)nc2)s1
InChIKey: LFEROJSQMPEGCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.51, ALogP 3.82, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): Cc1nnc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)s1
InChIKey: CUGHGQZFDYOJGX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.96, ALogP 3.46, HBA 6, HBD 1, PSA 91.84, QED 0.68
Compound (SMILES): Cc1noc(C2CC3Cc4[nH]ncc4C(C2)N3S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ROCXIAVBNAMBLQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.89, ALogP 2.99, HBA 6, HBD 1, PSA 104.98, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3C1CC(c1nc(C(F)(F)F)cs1)C2
InChIKey: SZVWQZIZRCBQFN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 523.48, ALogP 4.53, HBA 6, HBD 1, PSA 91.84, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIKey: REEPZLFUFBRGRO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.94, ALogP 3.15, HBA 6, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C2Cc3[nH]ncc3C1CC(c1nc[nH]n1)C2
InChIKey: GFLCDRXRUKOTNK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated cleavage of amyloid precursor protein in human IMR32 cells after 2 hrs using MBPC-125 substrate by ELISA assay
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.44, ALogP 2.78, HBA 5, HBD 2, PSA 107.63, QED 0.65
Compound (SMILES): CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1
InChIKey: QTGAJCQTLIRCFL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.32, ALogP 1.89, HBA 4, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.39
Compound (SMILES): CNCCCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: MKTCLWHCLZWKPK-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 312.44, ALogP 3.35, HBA 4, HBD 2, PSA 55.34, QED 0.42
Compound (SMILES): Cc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1
InChIKey: JXNOGBVEQNMHDF-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 486.45, ALogP 4.74, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c1C
InChIKey: ONVKKRDCLORHEM-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.64, ALogP 4.06, HBA 6, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(C[C@@H](O)CNC(=O)c2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2C)CC1
InChIKey: NVCPMQGMUOQYGP-SANMLTNESA-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 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 562.09, ALogP 4.86, HBA 6, HBD 2, PSA 73.63, QED 0.32
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C
InChIKey: QGDLULRBFVJDIF-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.06, ALogP 4.7, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)cn1-c1ccc(Cl)cc1
InChIKey: ZYRAIIWLKDYELQ-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 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.08, ALogP 5.04, HBA 5, HBD 1, PSA 53.4, QED 0.42
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: WVYVQPDAOPUYBM-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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 519.69, ALogP 3.67, HBA 7, HBD 2, PSA 82.86, QED 0.43