lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(CC(=O)Nc5ccc(F)cc5)C(F)(F)F)cc4)c3s2)c1
InChIKey: GNPAAWCPMQVWOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.56, ALogP 7, HBA 7, HBD 2, PSA 81.07, QED 0.2
Compound (SMILES): CCCCCCC(C)(C)c1cc(N)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: XCSQASXDTQFUHI-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 369.59, ALogP 7.13, HBA 2, HBD 1, PSA 35.25, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: SEWMYSWOUWBGNK-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 411.63, ALogP 7.5, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(=O)NC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: YRIFMORIZIRKHD-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 426.65, ALogP 7.3, HBA 2, HBD 2, PSA 50.36, QED 0.35
Compound (SMILES): CCCCCCC(C)(C)c1cc(NC(=O)c2ccncc2)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: QAWYMRFAOCIWCD-JWQCQUIFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.69, ALogP 8.19, HBA 3, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(N5CCN(C)CC5)c4o3)cc2)CC1
InChIKey: CKBARMWSFIJZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 521.59, ALogP 2.99, HBA 7, HBD 1, PSA 89.34, QED 0.55
Compound (SMILES): COc1cc2c(c(N3CCN(C)CC3)c1)O[C@@H](C(=O)Nc1ccc(N3CCOCC3)cc1)CC2
InChIKey: SKOWCFJEXPLGNE-XMMPIXPASA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 466.58, ALogP 2.62, HBA 7, HBD 1, PSA 66.51, QED 0.73
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)C)CC4)c3n2)cc1
InChIKey: RVLKZQZKANYURC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 548.65, ALogP 3.79, HBA 9, HBD 2, PSA 126.74, QED 0.49
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3n2)cc1
InChIKey: CEPZLSYRIXXARR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 562.68, ALogP 4.18, HBA 9, HBD 2, PSA 126.74, QED 0.48
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C)c3n2)cc1
InChIKey: APYPCVRCUBVUDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 393.45, ALogP 2.15, HBA 7, HBD 2, PSA 97.2, QED 0.71
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
InChIKey: DPFONBIFXAOZIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.48, ALogP 2.63, HBA 7, HBD 2, PSA 97.2, QED 0.69
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: CCNIWPQOOWKWHQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 545.68, ALogP 5, HBA 6, HBD 1, PSA 84.1, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CCCCC2)cc1
InChIKey: XRFNGTPQLMHMKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 553.69, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CCCCC2)cc1
InChIKey: LJEKTDPOLMVDTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.68, ALogP 4.62, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: LOLCALFUQXGZTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.73, ALogP 5.62, HBA 4, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DVKVDTQSWBEYCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 535.75, ALogP 5.63, HBA 5, HBD 0, PSA 53.09, QED 0.34
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2nc(C)no2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: MIKVCFHYARWRHD-UCFFOFKASA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.34, ALogP 4.53, HBA 7, HBD 1, PSA 89.08, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1
InChIKey: HUQKUJNSVHEHIH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13665.23 nM (pChEMBL 4.863999843597412)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1
InChIKey: SSRDUXSVIZJVGA-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.49, ALogP 4.71, HBA 7, HBD 0, PSA 94.38, QED 0.37
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1
InChIKey: NBDVCGACKSTXRD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.46, ALogP 5.72, HBA 6, HBD 0, PSA 85.15, QED 0.32
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: SKBPJYZOLUWFRB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in mouse brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.35, ALogP 6.01, HBA 6, HBD 0, PSA 85.15, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c(F)c1
InChIKey: YIHPFOJBRPDMES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 586.53, ALogP 4.43, HBA 7, HBD 3, PSA 142.6, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c(F)c1
InChIKey: QRYMLCSUZBXJMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 589.57, ALogP 3.93, HBA 7, HBD 3, PSA 136.18, QED 0.27
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CC(Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: JKCHAENVNKVZKN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 530.48, ALogP 5.95, HBA 7, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)CC(Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: QZFNZRUAGFFIGB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 529.49, ALogP 6.56, HBA 6, HBD 2, PSA 81.71, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(CC(=O)Nc4ccccc4)C(F)(F)F)cc3F)c2cc1OC
InChIKey: VVCJSJLTDUKFKI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 529.49, ALogP 6.56, HBA 6, HBD 2, PSA 81.71, QED 0.24
Compound (SMILES): CCCCCCC(C)(C)c1cc(NS(C)(=O)=O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: GWEZFNZYNZYCHM-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from CB2 receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.69, ALogP 6.92, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): OCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: BHGZOVXPACYZLI-SYHAXYEDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.23, ALogP -3.26, HBA 9, HBD 5, PSA 141.09, QED 0.38
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc(C)c2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c12
InChIKey: VUHQMJMGDDIHTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.53, ALogP 3.93, HBA 5, HBD 3, PSA 103.11, QED 0.43
Compound (SMILES): COC1(c2ccc(NC(=O)c3cc(=O)c4cc(F)cc(-c5c(C)nn(C)c5C)c4o3)cn2)CCOCC1
InChIKey: NWXMOGAAGJJIMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 506.53, ALogP 4.25, HBA 8, HBD 1, PSA 108.48, QED 0.43
Compound (SMILES): COC1(c2ccc(NC(=O)C3CCc4cc(F)cc(-c5c(C)nn(C)c5C)c4O3)cn2)CCOCC1
InChIKey: MKTSLYJQUBOCAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 494.57, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
InChIKey: YXKHZYNSINIHQT-FZNWDQQTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 571.62, ALogP 6.42, HBA 7, HBD 1, PSA 81.93, QED 0.15
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C(C)C)c3n2)cc1
InChIKey: QAQUVBOSSUCOMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 421.51, ALogP 3.19, HBA 7, HBD 2, PSA 97.2, QED 0.67
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCO)c3n2)cc1
InChIKey: JLRPIYJFNRMCDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.48, ALogP 1.6, HBA 8, HBD 3, PSA 117.43, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CCN(C)C)c3n2)cc1
InChIKey: YXXWYUPQBRBNLU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 450.55, ALogP 2.17, HBA 8, HBD 2, PSA 100.44, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: QZDVKRCKJBDEKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 573.73, ALogP 6.64, HBA 4, HBD 0, PSA 43.86, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: LSGJWSJZDUYGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 523.72, ALogP 5.76, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CCCCC1
InChIKey: POKYWZWHSFVCNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 842.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 506.72, ALogP 5.02, HBA 5, HBD 0, PSA 56.75, QED 0.41
Compound (SMILES): CC1=C(C(=O)N2CCCC2c2ccc(F)cc2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: LADJRPDOKVCQCG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.36, ALogP 5.98, HBA 4, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)s3)c2)c(F)c1
InChIKey: SOMOZKYUYBKOLN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 602.59, ALogP 5.45, HBA 9, HBD 2, PSA 132.86, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(-c3nnc(N)[nH]3)c2)c(F)c1
InChIKey: LTKOHQXJXXVPDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 585.54, ALogP 4.72, HBA 8, HBD 3, PSA 148.65, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: LOIQROHBNJYIKB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 594.58, ALogP 4.24, HBA 7, HBD 2, PSA 133.81, QED 0.31
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: IBHNCZUUOXCFBP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 563.54, ALogP 3.42, HBA 8, HBD 2, PSA 120.73, QED 0.33
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc(-c5n[nH]c(=O)[nH]5)c4)c3C2=O)cc1
InChIKey: XTWWNKNLOIVLSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 573.58, ALogP 4.9, HBA 6, HBD 2, PSA 102.91, QED 0.3
Compound (SMILES): O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CC[C@@H](O)C2)cc1
InChIKey: YBWAYLVOTDFQQI-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 615.62, ALogP 4.41, HBA 7, HBD 3, PSA 123.14, QED 0.26
Compound (SMILES): O=C1c2c(c(C(F)(F)F)nn2-c2cccc(-c3n[nH]c(=O)[nH]3)c2)CCN1c1ccc(-c2ccccc2CN2CCCC2)cc1
InChIKey: QNPOXJFBWDKXGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 599.62, ALogP 5.44, HBA 6, HBD 2, PSA 102.91, QED 0.27
Compound (SMILES): Cc1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: DBOPERRYUICVTA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 545.65, ALogP 4.72, HBA 6, HBD 2, PSA 102.91, QED 0.32
Compound (SMILES): NC(=O)c1nn(-c2cccc(-c3n[nH]c(=O)[nH]3)c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: BDKLFZCQLLSCKU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 574.64, ALogP 3.52, HBA 7, HBD 3, PSA 146, QED 0.27
Compound (SMILES): O=C(CC(Nc1ccc(F)cc1)C(F)(F)F)Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1
InChIKey: VWIAQZUSHSKEEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 550.49, ALogP 5.55, HBA 6, HBD 3, PSA 108.48, QED 0.32
Compound (SMILES): O=C(CC(Nc1ccc(Oc2cc(NC(=O)N3CCCC3)ncn2)c(F)c1)C(F)(F)F)Nc1ccccc1
InChIKey: YKCBBFUAFHUPJE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant GST-fused c-Met expressed in baculovirus infected high five cells by DELFIA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.5, ALogP 5.41, HBA 6, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4c3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BQMXQDYTYFMQSE-UYTYNIKBSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.37, ALogP 0.07, HBA 8, HBD 4, PSA 120.86, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(=O)CC4)c3n2)cc1
InChIKey: WRCVEGVPVQBJJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 475.55, ALogP 3.3, HBA 8, HBD 2, PSA 114.27, QED 0.6
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@H](O)CC4)c3n2)cc1
InChIKey: LQBQQAXIISEIGM-RTWGARKQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.57, ALogP 3.09, HBA 8, HBD 3, PSA 117.43, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@@H](O)CC4)c3n2)cc1
InChIKey: LQBQQAXIISEIGM-VCWRXUFXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.57, ALogP 3.09, HBA 8, HBD 3, PSA 117.43, QED 0.53
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@H](OC)CC4)c3n2)cc1
InChIKey: ZDYYEIJLRMPBFE-GOHCJOFJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 491.6, ALogP 3.74, HBA 8, HBD 2, PSA 106.43, QED 0.56
Compound (SMILES): CC(C)OC(=O)C1=CN(C(=O)c2ccc(OCCN3CCOCC3)cc2)CC(C)(C)c2c1[nH]c1ccccc21
InChIKey: ZMUYJZWTONAUSI-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60641
Assay: Agonist activity at mouse FXR-LBD expressed in HEL293 cells by Gal4-luciferase assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.65, ALogP 4.61, HBA 6, HBD 1, PSA 84.1, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CCCCC2)S(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: AGDOTHDBWYNHAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 536.74, ALogP 5.03, HBA 6, HBD 0, PSA 65.98, QED 0.36
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CCCCC1
InChIKey: JDDSTHHDIDUGFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 574.71, ALogP 6.04, HBA 5, HBD 0, PSA 56.75, QED 0.31
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(F)cc2)CC1)CC1CCCCC1
InChIKey: ZKUHCHZEFSTLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 524.71, ALogP 5.16, HBA 5, HBD 0, PSA 56.75, QED 0.39
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(N3CCOCC3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: HSINQIBGMUZJGM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 523.98, ALogP 2.67, HBA 9, HBD 1, PSA 122.38, QED 0.42
Compound (SMILES): CCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: UEDDLDXXFKYYCG-DJPSUSIJSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 480.6, ALogP 6.89, HBA 6, HBD 2, PSA 85.22, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
InChIKey: WFJKRLNKTQSGOK-JRYGYSFXSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 592.82, ALogP 10.01, HBA 6, HBD 2, PSA 85.22, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIKey: AFSHUZFNMVJNKX-LLWMBOQKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Binding affinity to GST-tagged PKCepsilon expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 14270 nM (pChEMBL 4.849999904632568)
Descriptors: MW 621, ALogP 11.51, HBA 5, HBD 1, PSA 72.83, QED 0.04
Compound (SMILES): CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C2CCCC2)nn1
InChIKey: XBQOGPRXCCTYMI-AKWYTYQQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi recombinant cruzain using Z-FR-AMC as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.66, ALogP 6.96, HBA 7, HBD 1, PSA 81.93, QED 0.13
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: MOOACFAVSYOZPW-RTWAWAEBSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of cholesteryl ester transfer protein in human plasma by [3H]CE HDL assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 599.42, ALogP 7.35, HBA 5, HBD 1, PSA 51.16, QED 0.27
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn([C@H]4CC[C@@H](OC)CC4)c3n2)cc1
InChIKey: ZDYYEIJLRMPBFE-WHSGIHJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.6, ALogP 3.74, HBA 8, HBD 2, PSA 106.43, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC(OC)(OC)CC4)c3n2)cc1
InChIKey: RZERWDKPRCXFKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.62, ALogP 3.72, HBA 9, HBD 2, PSA 115.66, QED 0.47
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: QLHHRYZMBGPBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human full-length Flag-tagged mTOR expressed in HEK293 cells using His6-S6K as substrate measured after 2 hrs in presence of ATP by DELFIA
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 519.61, ALogP 3.47, HBA 9, HBD 2, PSA 115.66, QED 0.54
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N(CCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)CC1CCCCC1
InChIKey: RVRLBOIJZVWHOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 575.61, ALogP 6.32, HBA 5, HBD 0, PSA 56.75, QED 0.3
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: AHYJMKNQHZIKJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: KCKBXDZTJJWHFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 481.58, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: IKAPDKMVJPPGFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.58, ALogP 3.44, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): CN1CCN(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: ZFDWLELPGOPUJY-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 537.02, ALogP 2.59, HBA 9, HBD 1, PSA 116.39, QED 0.41
Compound (SMILES): CN1CCC(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: HBKQZSNACMAULX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 536.04, ALogP 3.64, HBA 8, HBD 1, PSA 113.15, QED 0.41
Compound (SMILES): CCN1CCC(c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)CC1
InChIKey: GVCFLEOXNKUSLH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.06, ALogP 4.03, HBA 8, HBD 1, PSA 113.15, QED 0.39
Compound (SMILES): O=C(Cc1nnc(-c2cc(Cl)cc(C3CCN(CC(F)F)CC3)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: NDKDMCYHUVSCEC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 586.04, ALogP 4.28, HBA 8, HBD 1, PSA 113.15, QED 0.34
Compound (SMILES): CCc1nnn(-c2ccccc2)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: PAZOLTNDALKORT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.81, ALogP 3.76, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1cccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: ZSVRWYQPXDWCBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.77, ALogP 2.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): O=C(CO)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DIGPTJYOVRRBRM-RHROMQPHSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b by Dixon plot
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 237.21, ALogP -4.11, HBA 7, HBD 6, PSA 139.48, QED 0.29
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCCO5)c3n2)cc1
InChIKey: QEZCXGHWXXLBFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 533.63, ALogP 3.86, HBA 9, HBD 2, PSA 115.66, QED 0.52
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: YCAGJYZYGLPLRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4577 nM (pChEMBL 5.340000152587891)
Descriptors: MW 533.63, ALogP 3.86, HBA 9, HBD 2, PSA 115.66, QED 0.51
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: LRLKPJBRGFJMKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5129 nM (pChEMBL 5.289999961853027)
Descriptors: MW 551.62, ALogP 3.81, HBA 9, HBD 2, PSA 115.66, QED 0.48
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZDUPYZMAPCZGJO-NSCGSSGESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: FERXJFSWPAYIGO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.64
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: IPPHWQIXUDIHFZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: TYVAAESJXOVBND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 458.58, ALogP 3.21, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3)CC2)CC2CC2)cc1
InChIKey: KCQYIQQSKRODHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.61, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccccc3OC)CC2)CC2CC2)cc1
InChIKey: MSKOJOSBKMRZIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1976 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.64, ALogP 3.32, HBA 6, HBD 0, PSA 62.32, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)CC2CC2)cc1
InChIKey: WUCMKNBEIOKYLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 511.61, ALogP 4.33, HBA 5, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)no2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: CEXPFQIYMPKBBS-PBVYKCSPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.35, ALogP 5.14, HBA 6, HBD 1, PSA 76.19, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)cn1
InChIKey: OCFXCPWOAGYDSC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.99, ALogP 4.2, HBA 8, HBD 1, PSA 122.8, QED 0.36
Compound (SMILES): Cc1ncc(-c2cc(Cl)cc(-c3nnc(CC(=O)N4CCC(n5c(=O)[nH]c6ncccc65)CC4)o3)c2)n1C
InChIKey: CFQOXXLFJBIIEK-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 532.99, ALogP 3.54, HBA 9, HBD 1, PSA 127.73, QED 0.37
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1
InChIKey: JDRWNKJMHVFDLV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526, ALogP 2.77, HBA 9, HBD 1, PSA 122.38, QED 0.37
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: LMBYMAOAEYOVJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)cc1C
InChIKey: ZWVXEDURRJDRFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1)NC1CC1
InChIKey: PPTXHISAVZQIPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 545.64, ALogP 4, HBA 9, HBD 2, PSA 115.66, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: VBYNNESGSHUXND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 581.68, ALogP 5.36, HBA 9, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1
InChIKey: HGTXRLXWYACZEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.67, ALogP 4.76, HBA 10, HBD 2, PSA 128.55, QED 0.34
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1)Nc1cccnc1
InChIKey: QYCBARGBDSITAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 582.67, ALogP 4.76, HBA 10, HBD 2, PSA 128.55, QED 0.34
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1F
InChIKey: AIKOOBLSJSJYFJ-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1Cl
InChIKey: OLXYPHMHFCWKSZ-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.69, ALogP 3.69, HBA 2, HBD 2, PSA 50.41, QED 0.49
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1ccccc1Br
InChIKey: WDXKHUWTITUSOU-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.14, ALogP 3.8, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): Cc1ccccc1/C(=N\NC(N)=S)c1cccc(Br)c1
InChIKey: FKULPCHIWFOJGU-JXAWBTAJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.27, ALogP 3.34, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(\c1cccc(F)c1)c1cccc(Br)c1
InChIKey: YAQIEHVEDVVNKL-AQTBWJFISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP 3.17, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): Cc1cccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)c1
InChIKey: BGYAOSLJUWGONG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.63
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: LLQJQYIOQUUNMV-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIKey: SEVCOLOSQHILBC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.5, ALogP 3.49, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc(C(C)(C)C)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: IAFVIBPEINGNAY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 989.5 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 3.66, HBA 5, HBD 4, PSA 90.82, QED 0.58
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)NCC(O)c1cc(O)cc2c1OCC(=O)N2
InChIKey: WXZVWAJZFAHQGG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCN(c3ccc(F)cc3)CC2)CC2CC2)cc1
InChIKey: XNQGQGPTDOGIFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.6, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2ccccc2)CC1)CC1CC1
InChIKey: MLMHNPCGKOQQQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.65, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCN(CC2CC2)S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: RKSWEYYIIAAEAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 493.67, ALogP 4.46, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC1CC1
InChIKey: KTNLSECYGZNUNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in CHO-K1 cells
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 531.64, ALogP 5.47, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): CC1=C(C(=O)N2CCC[C@H]2c2cc(C)on2)C(c2ccc(Cl)c(Cl)c2)n2nccc2N1
InChIKey: PPKDRWZVJRZLRU-YMXDCFFPSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in mouse L929 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.35, ALogP 5.14, HBA 6, HBD 1, PSA 76.19, QED 0.59
Compound (SMILES): CN(C)CCOc1cc(Cl)cc(-c2nnc(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)o2)c1
InChIKey: NMZFBHXQCNOZOX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human recombinant CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-stimulated increase of intracellular cAMP level in presence of human serum albumin
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.06, ALogP 3.95, HBA 7, HBD 1, PSA 104.04, QED 0.45