lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: FADBMGBZPIJMIQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=13)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 418.34, ALogP 4.47, HBA 3, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(F)CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WGCMIWIMQFOYOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 417.88, ALogP 4.4, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(Nc1ccc2ncccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: FOCXSNFCUSTYMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human transient receptor potential vanilloid 1 receptor (n=4)
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.4, ALogP 4.61, HBA 3, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): COc1cccc(OC)c1-c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: ZTUGQSUKLBGKBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): O=C(CNCc1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: JHIQIADKNCWKTC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 276.34, ALogP 1.52, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): N#CC1CCC/C1=C(\F)CNCc1ccc(F)cc1
InChIKey: NREDMAXQKPQGQT-CCEZHUSRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 262.3, ALogP 3.46, HBA 2, HBD 1, PSA 35.82, QED 0.9
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2(F)CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: RPBDTRSLAXVOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 408.45, ALogP 3.61, HBA 4, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): O=C(CCCc1ccccc1)c1ncc(-c2ccccn2)o1
InChIKey: NOPMYPWIUNJGFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.34, ALogP 3.94, HBA 4, HBD 0, PSA 55.99, QED 0.65
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1OC
InChIKey: WOVDCGLKJDKGRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.34, ALogP 2.65, HBA 8, HBD 1, PSA 100.7, QED 0.61
Compound (SMILES): FC(CNC1CCN(Cc2ccccc2)CC1)=C1CCCC1
InChIKey: BDVRACFWVCJCIV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.44, ALogP 4.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CN(C)CCCNCC(F)=C1CCCC1
InChIKey: YOCVKOOZEKJUTJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 53700 nM (pChEMBL 4.269999980926514)
Descriptors: MW 214.33, ALogP 2.33, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): Nc1nc(-c2cccc(-c3ccccc3)c2)cc2nc(-c3ccco3)nn12
InChIKey: WKNKZJMBCMFFCJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 353.38, ALogP 4.3, HBA 6, HBD 1, PSA 82.24, QED 0.52
Compound (SMILES): C=Cn1cc(C2=C(c3nn(CCCN(C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IIMMUGRHSXMDBU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 439.52, ALogP 3.61, HBA 6, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OCCN(C)C)cc4OC[C@H]32)CC1
InChIKey: NCOXQFRYWWZGEM-GRDZPNQDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 490.65, ALogP 3.46, HBA 7, HBD 0, PSA 49.77, QED 0.54
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: AOIKKLIBKSSHQP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 565.68, ALogP 6.19, HBA 6, HBD 1, PSA 72.16, QED 0.23
Compound (SMILES): CN1CCN(CCCn2nc(C3=C(c4cn(-c5ccc6ccccc6c5)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: VJVSHXVHOJVSOB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 594.72, ALogP 5.34, HBA 7, HBD 1, PSA 75.4, QED 0.25
Compound (SMILES): CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: XHPFWZMUFYSOAQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 514.44, ALogP 3.91, HBA 9, HBD 3, PSA 128.82, QED 0.29
Compound (SMILES): c1ccc(CCN2CCC(CCc3c[nH]cn3)CC2)cc1
InChIKey: HRWRWWKKSNEQFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of cAMP-stimulated beta-galactosidase transcription in SK-N-MC cells expressing human H3 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: FIHDPHXTPMLGSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 403.25, ALogP 2.11, HBA 4, HBD 4, PSA 130.39, QED 0.58
Compound (SMILES): NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: YWPOXIABDFDDSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 215.23, ALogP -1.06, HBA 4, HBD 3, PSA 115.28, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccccc1C(=O)NNC(=O)NS(=O)(=O)c1ccccc1
InChIKey: PPTFPBWHAOAFBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): CN[C@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: UNOKKOCWYXLEGO-FGJGXXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity determined against human alpha thrombin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 639.65, ALogP 2.53, HBA 7, HBD 4, PSA 155.8, QED 0.05
Compound (SMILES): C(=C1CCN(CCc2ccccc2)CC1)c1c[nH]cn1
InChIKey: DWKRHNOHHBZGFS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 267.38, ALogP 3.13, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: DINIERFHHIBBQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.42, ALogP -0.33, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(C#N)c1
InChIKey: KEOSSYBRTAEQPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 492.42, ALogP 4.23, HBA 9, HBD 2, PSA 140.58, QED 0.38
Compound (SMILES): FC(CNCc1ccc(F)cc1)=C1CCCC1
InChIKey: FBFMXHFSKITSRC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 237.29, ALogP 3.71, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: AYMCTBRVXPCORT-DPAPPHFXSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.56, ALogP 3.44, HBA 7, HBD 0, PSA 63.6, QED 0.49
Compound (SMILES): CN(C)CCn1ccc2c(NS(=O)(=O)c3ccc4ccccc4c3)cccc21
InChIKey: YBKHHHGMJZHICL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): CN(C)CCn1ccc2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21
InChIKey: HECZPOPHZKGIII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 423.95, ALogP 3.37, HBA 7, HBD 1, PSA 71.64, QED 0.52
Compound (SMILES): FC(CNC12CC3CC(CC(C3)C1)C2)=C1CCCCC1
InChIKey: ILDPTCVWVWLGOV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 277.43, ALogP 4.73, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): FC(CNc1ccccc1)=C1CCCCC1
InChIKey: KPPWFHHIBGORPW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 219.3, ALogP 4.29, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): FC(CNCc1ccccc1)=C1CCCCC1
InChIKey: MPIMSECTPPRNEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 233.33, ALogP 3.96, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccccc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JXDMRMYIFDKNHE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 489.58, ALogP 4.5, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4ccc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XYUYSDBKGVJSKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CN4CCCC4)cc3F)cc12
InChIKey: GONSXYIFCYXXJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 554.51, ALogP 4.79, HBA 9, HBD 2, PSA 120.03, QED 0.29
Compound (SMILES): c1ccc(CCCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: NLMKSXFSXRIHJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.42, ALogP 3.3, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): Nc1nc(-c2cccc(CO)c2)cc2nc(-c3ccco3)nn12
InChIKey: PZEWPXMEDKMEQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 307.31, ALogP 2.13, HBA 7, HBD 2, PSA 102.47, QED 0.6
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccccc1S(N)(=O)=O
InChIKey: WVGAHFJRSONPTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: UHVQVIBBKZFOBO-XDFBZRTDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 433.55, ALogP 3.53, HBA 6, HBD 0, PSA 46.53, QED 0.7
Compound (SMILES): COCC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: DISVZQSFAXIOLP-FAPZGSLLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 0, PSA 72.83, QED 0.42
Compound (SMILES): CN(CCc1ccccc1)Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: UONUIBHLDKGDTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 424.51, ALogP 4.31, HBA 7, HBD 1, PSA 85.48, QED 0.42
Compound (SMILES): Cn1ccc2c1C(=O)Cn1ccnc1C2=C1CCNCC1
InChIKey: CVHQTOGEHBNYHC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for H1 histamine receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 282.35, ALogP 1.6, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: WPSBCJTXGDVGAZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.61, ALogP 4.56, HBA 7, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): Nc1nc(-c2ccncc2)cc2nc(-c3ccco3)nn12
InChIKey: NHZYHGYDBWKPRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 278.27, ALogP 2.03, HBA 7, HBD 1, PSA 95.13, QED 0.6
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IGFXNXIRVKBKLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.64, ALogP 5.65, HBA 6, HBD 1, PSA 72.16, QED 0.27
Compound (SMILES): CN(C)CCn1ccc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc21
InChIKey: HZOLLQLIKRYDDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): CN(C)CCn1ccc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIKey: PDCOMLBLPLOGHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(O)cc4OC[C@H]32)CC1
InChIKey: UCFVOQSSWZQWNE-ZCIIVOIYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 419.53, ALogP 3.22, HBA 6, HBD 1, PSA 57.53, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: GTYYDEJOAHEDLZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 559.5, ALogP 5.08, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DNPFEENAAKLCMC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.57, ALogP 3.89, HBA 7, HBD 1, PSA 85.05, QED 0.35
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)C5CC5)cc4OC[C@H]32)CC1
InChIKey: COPXFRMTXFPQKE-JZACSLLISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 487.6, ALogP 3.83, HBA 7, HBD 0, PSA 63.6, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)NNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: HAQVUCZGHWJLBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccncc4S(N)(=O)=O)cc3F)cc12
InChIKey: SIRYBZWAPDLBNE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 561.48, ALogP 3.72, HBA 9, HBD 3, PSA 172.02, QED 0.27
Compound (SMILES): C=CC(=O)Oc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: QHCZSHHKZDDCEC-MSKIIMLESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.57, ALogP 3.61, HBA 7, HBD 0, PSA 63.6, QED 0.35
Compound (SMILES): CC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CCN(CCC/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: SNBRKKJCZXXNNL-MRGGPSPGSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 458.61, ALogP 3.88, HBA 5, HBD 0, PSA 48.38, QED 0.59
Compound (SMILES): COCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: VGYOOEDZRKNLKS-ZXDVGYGBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 477.61, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)c(F)c1
InChIKey: ZLUOAFAJSUPHOG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1NC(=O)C(c2cn(-c3cccnc3)c3ccccc23)=C1c1[nH]nc2ccccc12
InChIKey: FURJAMJXUHRQFZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.42, ALogP 3.47, HBA 5, HBD 2, PSA 92.67, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LMEHBRGQNPRHBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.45, ALogP -0.02, HBA 6, HBD 4, PSA 164.53, QED 0.52
Compound (SMILES): Cn1ccnc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: JBAZPOYGAUQDAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 485.4, ALogP 4.41, HBA 8, HBD 2, PSA 116.79, QED 0.36
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)C(C)(C)C)cc4OC[C@H]32)CC1
InChIKey: DGXYDPJRLWCWFV-ZXDVGYGBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 503.64, ALogP 4.47, HBA 7, HBD 0, PSA 63.6, QED 0.43
Compound (SMILES): Nc1nc(-c2cccnc2)cc2nc(-c3ccco3)nn12
InChIKey: ZBJBBCUUKWBBGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 278.27, ALogP 2.03, HBA 7, HBD 1, PSA 95.13, QED 0.6
Compound (SMILES): Nc1nc(-c2ccccn2)cc2nc(-c3ccco3)nn12
InChIKey: IHAVHXAMNYGZEV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 278.27, ALogP 2.03, HBA 7, HBD 1, PSA 95.13, QED 0.6
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cccc3c2cc(C)n3CCN(C)C)sc2ccc(Cl)cc12
InChIKey: MJLYOTHQZJNIQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.04, ALogP 5.49, HBA 5, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): FC(CNCc1ccccc1)=C1CCCC1
InChIKey: RPGPEMGRBZGBFA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 219.3, ALogP 3.57, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC(C)c1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: XJFWVELXUFRWHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.46, ALogP 5.32, HBA 8, HBD 2, PSA 116.79, QED 0.31
Compound (SMILES): CCOCCOCCOc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CCN(C/C(C)=C/c2ccccc2)CC1
InChIKey: LLFVSLMMRPXQFK-FPHSVDBKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 0, PSA 64.99, QED 0.36
Compound (SMILES): N#Cc1cccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)c1
InChIKey: OCUPMVYUACXLTD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 302.3, ALogP 2.51, HBA 7, HBD 1, PSA 106.03, QED 0.61
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cncc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: LMIPLKOPDQGFNB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4cnc5ccccc5c4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: MVMGNWUSDKNEKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 540.63, ALogP 5.05, HBA 7, HBD 1, PSA 85.05, QED 0.29
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-n4ccnc4CO)cc3F)cc12
InChIKey: PNIJAJQGAGODFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 501.4, ALogP 3.68, HBA 9, HBD 3, PSA 137.02, QED 0.31
Compound (SMILES): c1ccc(CN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: RGMBFCGDGQCZGV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 255.37, ALogP 2.86, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): c1ccc(CN2CCC(CCc3c[nH]cn3)CC2)cc1
InChIKey: NKMDTVBCCZUNIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 269.39, ALogP 3.25, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIKey: SZCXJVFDAYGIMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 468.58, ALogP 3.27, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: QVRLXHPRAMATGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 416.41, ALogP -0.19, HBA 6, HBD 4, PSA 164.53, QED 0.5
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(C(=O)N4CCCC4)cc3F)cc12
InChIKey: XFHPQLVMJVEBAR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 502.43, ALogP 4.24, HBA 7, HBD 2, PSA 119.28, QED 0.4
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC(=O)c5ccncc5)cc4OC[C@H]32)CC1
InChIKey: OLAGLCHGSUYVBF-HXSUMWGRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 524.62, ALogP 4.13, HBA 8, HBD 0, PSA 76.49, QED 0.34
Compound (SMILES): C/C(=C\c1ccccc1)CN1CCN(C[C@@H]2ON=C3c4ccc(OC5CCCC5)cc4OC[C@H]32)CC1
InChIKey: RJLMZCSOGDTDNJ-HXSUMWGRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for alpha-2A adrenergic receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 487.64, ALogP 4.84, HBA 6, HBD 0, PSA 46.53, QED 0.56
Compound (SMILES): CN(C)CCn1ccc2c(NS(=O)(=O)c3cccc4ccccc34)cccc21
InChIKey: FNTDBBVCBHXBBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 393.51, ALogP 4.16, HBA 4, HBD 1, PSA 54.34, QED 0.54
Compound (SMILES): NCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: JPKDFYYSRDZYIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.42, ALogP 3.65, HBA 9, HBD 3, PSA 142.81, QED 0.31
Compound (SMILES): NNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JIDAHYHCQJXNTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 215.23, ALogP -1.06, HBA 4, HBD 3, PSA 115.28, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: QYJVSZKTSGFHME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 560.49, ALogP 4.32, HBA 8, HBD 3, PSA 159.13, QED 0.27
Compound (SMILES): FC(CNC1CCCCC1)=C1CCCC1
InChIKey: OITGEKWCSIFPDL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.32, ALogP 3.71, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(-c4csc5ccccc45)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DVXSJBDRMIDVMC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 545.67, ALogP 5.71, HBA 7, HBD 1, PSA 72.16, QED 0.26
Compound (SMILES): O=C1NC(=O)C(c2nn(CCCN3CCOCC3)c3ccccc23)=C1c1cn(-c2ccc3ccccc3c2)c2ccccc12
InChIKey: KOVNFJBXMBASSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of rabbit Glycogen synthase kinase-3 beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 581.68, ALogP 5.42, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): C(=C1CCN(Cc2ccccc2)CC1)c1c[nH]cn1
InChIKey: BNZRFOUVNDGUKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.35, ALogP 3.09, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): c1ccc(CCN2CCC(Cc3c[nH]cn3)CC2)cc1
InChIKey: FPGRAMYXLNQYLK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 269.39, ALogP 2.91, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NC2c3ccccc3-c3ccccc32)cc1
InChIKey: YRDZDHBEFNCCBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 422.47, ALogP 2.05, HBA 4, HBD 4, PSA 130.39, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: RFHAVLZHJJHLJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 432.87, ALogP 0.32, HBA 6, HBD 4, PSA 164.53, QED 0.51
Compound (SMILES): CC(C)c1ccc(-c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: QDZWZVPSGLLBSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 319.37, ALogP 3.76, HBA 6, HBD 1, PSA 82.24, QED 0.62
Compound (SMILES): Nc1nc(-c2cccc(CN3CCC(c4ccc(F)cc4)CC3)c2)cc2nc(-c3ccco3)nn12
InChIKey: VKPDXSINQQPTFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro ability to displace [3H]SCH-58261 from A2A adenosine receptor in Rat
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 468.54, ALogP 5.15, HBA 7, HBD 1, PSA 85.48, QED 0.38
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(N4CCOCC4)cc3F)cc12
InChIKey: IJULQVPTGWFUIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.42, ALogP 3.84, HBA 8, HBD 2, PSA 111.44, QED 0.42
Compound (SMILES): COc1ccc(CNCC(F)=C2CCCC2)cc1
InChIKey: TYBWNROZZAEQPD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human Dipeptidylpeptidase II
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 249.33, ALogP 3.58, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3)nc2c1
InChIKey: IZONSFLMWOQSAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 329.36, ALogP 4.12, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: GYWUHOPQFYELAF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.45, ALogP 2.59, HBA 5, HBD 4, PSA 139.62, QED 0.46
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1F
InChIKey: IDSRHQBHQWPDNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 205.21, ALogP -0.24, HBA 4, HBD 3, PSA 98.21, QED 0.46
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: MIIRMBFCBFPOKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.67, ALogP 0.27, HBA 4, HBD 3, PSA 98.21, QED 0.49
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3ccn(CCN4CCCC4)c3c2)sc2ccc(Cl)cc12
InChIKey: HAVQSNFOQUEEEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 108.8 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.05, ALogP 5.71, HBA 5, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: VDZROAIEYLMUAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.57, ALogP 5.01, HBA 3, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(CCN3CCCC3)c2c1)c1cccc2ccccc12
InChIKey: ICLYOGTUYWWVTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 419.55, ALogP 4.76, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CCC(N2C(=O)OCc3cccc(C)c32)CC1
InChIKey: XHYGTKAVJSVZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.4, ALogP 4.08, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
InChIKey: PYEKYOQHWCONHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.29, ALogP 2.64, HBA 2, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: PNEWMVVHZXAPHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 499.43, ALogP 4.75, HBA 8, HBD 2, PSA 116.79, QED 0.34
Compound (SMILES): c1nc(CCC2CCN(C3CCCCC3)CC2)c[nH]1
InChIKey: ISZJYWPNUNZKOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 261.41, ALogP 3.39, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): Cc1cccc2c1N(C1CCN(S(=O)(=O)c3csc4ccccc34)CC1)C(=O)OC2
InChIKey: ZGARBTWYNUXYBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.56, ALogP 4.52, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3cccc4ccccc34)ccc2n1CCN(C)C
InChIKey: ZDLGKEUGSQRZSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 123.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 407.54, ALogP 4.47, HBA 4, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc2c(ccn2CCN2CCCC2)c1)c1c(Cl)nc2sccn12
InChIKey: QOOWDQCUBAWIJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 449.99, ALogP 3.9, HBA 7, HBD 1, PSA 71.64, QED 0.48
Compound (SMILES): CCN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: JFRYPNLJVPMTIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 521.75, ALogP 7.17, HBA 5, HBD 2, PSA 53.08, QED 0.21
Compound (SMILES): Cc1c(S(=O)(=O)Nc2ccc3[nH]cc(C(=O)C(=O)N(C)C)c3c2)sc2ccc(Cl)cc12
InChIKey: OPBCKFXRSPVNPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.98, ALogP 4.42, HBA 5, HBD 2, PSA 99.34, QED 0.33
Compound (SMILES): C(=C1CCN(C2CCCCC2)CC1)c1c[nH]cn1
InChIKey: VVAQWSHIJLXLCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-R-methylhistamine binding to SK-N-MC cell membranes expressing human H3 receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 245.37, ALogP 3.22, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(Cc3ccccc3)cc2)cc1
InChIKey: GABLEBZQJSDXNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.48, ALogP 2.39, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NNc1ccccc1S(N)(=O)=O
InChIKey: CTEZEDIMFASQNI-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc2ccn(CCN3CCCC3)c2c1)c1cccc2ccccc12
InChIKey: GZZZXKUCQZYPBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 419.55, ALogP 4.69, HBA 4, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): CCN(CC)CCCc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: YPQQPLDCWAKIGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 435.59, ALogP 5.4, HBA 3, HBD 2, PSA 65.2, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(CCN3CCCC3)c2c1)c1ccc2ccccc2c1
InChIKey: WWJUEGBQBBZAGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 419.55, ALogP 4.76, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc4ccccc4c3)nc2c1
InChIKey: UDRIAYIARVYTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.32, ALogP 3.48, HBA 2, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3cccc(Oc4ccc(Cl)c(Cl)c4)c3)nc2c1
InChIKey: YBVHQGCYILOKSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 398.25, ALogP 5.43, HBA 3, HBD 2, PSA 81, QED 0.48
Compound (SMILES): CC(=O)NNc1ccccc1S(N)(=O)=O
InChIKey: NGNPYNHOTNXXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against Carbonic anhydrase I
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 229.26, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): Cc1c(S(=O)(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)sc2ccc(Cl)cc12
InChIKey: KJBRZKGIDGZCRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 477.01, ALogP 5.17, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2n1CCN(C)C
InChIKey: FOVUNBGTDTVMGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.54, ALogP 4.47, HBA 4, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCC(N3C(=O)OCc4cccc(C)c43)CC2)c1
InChIKey: VCZNWSVEHSSSBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 131.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 446.53, ALogP 3.32, HBA 6, HBD 0, PSA 85.38, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc2c(ccn2CCN2CCCCC2)c1)c1c(Cl)nc2sccn12
InChIKey: VRGJFPLLFDBSMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 464.02, ALogP 4.29, HBA 7, HBD 1, PSA 71.64, QED 0.46
Compound (SMILES): CN(C)CCn1ccc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21
InChIKey: RQVOSLNGZWVGTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 423.95, ALogP 3.37, HBA 7, HBD 1, PSA 71.64, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2ccn(CCN3CCCC3)c2c1)c1ccc2ccccc2c1
InChIKey: CIFXQNAOTAZMDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 100.8 nM (pChEMBL 7)
Descriptors: MW 419.55, ALogP 4.69, HBA 4, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(NS(=O)(=O)c3sc4ccc(Cl)cc4c3C)cc12
InChIKey: WSSVKAAIGVWZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.12, ALogP 6.81, HBA 4, HBD 2, PSA 65.2, QED 0.25
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc12
InChIKey: SNTNUEYGURUYLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of [3H]LSD binding to human 5-hydroxytryptamine 6 receptor expressed in HEK293 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.55, ALogP 4.74, HBA 3, HBD 2, PSA 65.2, QED 0.45