lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1)c1ccc2c(c1)OCO2
InChIKey: KFUWSAPEKQMPSQ-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 65700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 494.5, ALogP 5.24, HBA 6, HBD 2, PSA 95.12, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)NCc2cccc(CNC(=O)NCCc3ccc(OC)cc3)c2)cc1
InChIKey: QBJQEOFBOVTUGX-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 490.6, ALogP 3.79, HBA 4, HBD 4, PSA 100.72, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCC(=O)N2C(=O)c2ccccc2)CC1
InChIKey: WOCPJASYJFJYEX-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.54, ALogP 1.76, HBA 6, HBD 1, PSA 82.19, QED 0.65
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: ZKLOTLQAGNYORV-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 529.98, ALogP 4.02, HBA 6, HBD 3, PSA 116.56, QED 0.36
Compound (SMILES): Cc1ccc([C@@]2(O)C[C@H](C(=O)Nc3ccc(-n4ccccc4=O)cn3)N(C(=O)Nc3ccc(Cl)cc3)C2)cc1
InChIKey: WXMJXVQQXMDGML-FUFSCUOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 544.01, ALogP 4.33, HBA 6, HBD 3, PSA 116.56, QED 0.35
Compound (SMILES): CC(C)(C)[Si](OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)(c1ccccc1)c1ccccc1
InChIKey: ITTZDQXTFVFANF-QZNHQXDQSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.61
Compound (SMILES): CC(C)=CCNc1ncnc2[nH]cnc12
InChIKey: HYVABZIGRDEKCD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 203.25, ALogP 1.73, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
InChIKey: POFWRMVFWIJXHP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.37, ALogP 3.14, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1F
InChIKey: AKNQYBBZYGYUSZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1cccc(-n2c(=O)n(CCN3CCN(c4ccccc4C)CC3)c3ccccc32)c1
InChIKey: BJKXYCSLNNWPCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 442.56, ALogP 3.93, HBA 6, HBD 0, PSA 42.64, QED 0.45
Compound (SMILES): COc1ccc(-n2c(=O)n(CCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: SVPQTGJCGMMFHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.56, ALogP 3.63, HBA 7, HBD 0, PSA 51.87, QED 0.42
Compound (SMILES): COc1ccc(-n2c(=O)n(CCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: RDKWEZMEUOXORN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 472.59, ALogP 4.02, HBA 7, HBD 0, PSA 51.87, QED 0.39
Compound (SMILES): CN([C@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AWFCEGJWYUTIKA-OAQYLSRUSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 429.93, ALogP 4.32, HBA 3, HBD 1, PSA 74.68, QED 0.61
Compound (SMILES): O=C1OCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: CSCGLFLCRANIKK-RPLLCQBOSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 541.03, ALogP 4.46, HBA 5, HBD 1, PSA 104.22, QED 0.43
Compound (SMILES): O=C1CCCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VKRZUVCMWHOLMS-LITSAYRRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 553.08, ALogP 5.02, HBA 4, HBD 1, PSA 94.99, QED 0.4
Compound (SMILES): O=C1OCCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: MJBZNVGBLSSPEY-LBNVMWSVSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 555.05, ALogP 4.85, HBA 5, HBD 1, PSA 104.22, QED 0.41
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)[C@@]1(N(CCn2cnc3ncncc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: QYKZLEMBZORYAI-UUYKXHNNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.06, ALogP 4.85, HBA 7, HBD 1, PSA 118.28, QED 0.27
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)[C@@]1(N(CCn2cnc3cncnc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: VXTFFNOXYOQUEV-UUYKXHNNSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 574.06, ALogP 4.85, HBA 7, HBD 1, PSA 118.28, QED 0.27
Compound (SMILES): COc1cccc(N2CCN(CCCCN3CCc4ccccc4C3=O)CC2)c1
InChIKey: CTWAEGZNMNTFST-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1
InChIKey: BNHFGYIPXPENKA-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 270.28, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.76
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: BFCSQVMVMNEDEY-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.32, ALogP 5.35, HBA 5, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1CC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChIKey: SGGSMDRHYNUCIO-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 465.85, ALogP 6.01, HBA 7, HBD 0, PSA 129.38, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: XYZRQGMWCWQDSS-ZHZULCJRSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 446.48, ALogP 5.29, HBA 7, HBD 1, PSA 98.54, QED 0.18
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: QQBKAVAGLMGMHI-WIYYLYMNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 484.92, ALogP 3.89, HBA 5, HBD 2, PSA 92.67, QED 0.57
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cn2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: RPRRBPGLRUYEKO-RTBURBONSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 467.91, ALogP 3.15, HBA 6, HBD 2, PSA 105.56, QED 0.6
Compound (SMILES): Cc1cccc([C@@]2(O)C[C@H](C(=O)Nc3ccc(-n4ccccc4=O)cn3)N(C(=O)Nc3ccc(Cl)cc3)C2)c1
InChIKey: DWCNHTNYFFRSGG-FUFSCUOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.01, ALogP 4.33, HBA 6, HBD 3, PSA 116.56, QED 0.35
Compound (SMILES): Cc1ccccc1[C@@]1(O)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cn2)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: XRAQLQMNXVEFAE-FUFSCUOVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 544.01, ALogP 4.33, HBA 6, HBD 3, PSA 116.56, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccccc2C(F)(F)F)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: DAHKACFDKZAKMT-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 597.98, ALogP 5.04, HBA 6, HBD 3, PSA 116.56, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccccc2Cl)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: QHQCLZQPIFXEDT-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor-10a
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 564.43, ALogP 4.67, HBA 6, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): COc1ccc(-n2c(=O)n(CCCCN3CCN(c4ccccc4OC)CC3)c3ccccc32)cc1
InChIKey: FIHNXIKXLNUWCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.62, ALogP 4.41, HBA 7, HBD 0, PSA 51.87, QED 0.33
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2ccccc2)CC1
InChIKey: YRGCQVABMWVYFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 322.41, ALogP 2.15, HBA 4, HBD 1, PSA 44.27, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: LNDCOGLNEQSIJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.44, ALogP 2.16, HBA 5, HBD 1, PSA 53.5, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(c2ccccc2)CC1
InChIKey: FWEILLVXYHIXAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.44, ALogP 2.54, HBA 4, HBD 1, PSA 44.27, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1
InChIKey: YERGVXFJQYPXLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of rat hippocampus 5HT1A receptor by competitive binding assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 366.47, ALogP 2.55, HBA 5, HBD 1, PSA 53.5, QED 0.73
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N(CCc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: WCWZKKRERSWGIV-MUUNZHRXSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 520.05, ALogP 5.94, HBA 3, HBD 1, PSA 74.68, QED 0.28
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)N(CCN1CCCC1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DDASKGYLRHZVSQ-RUZDIDTESA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.04, ALogP 4.32, HBA 4, HBD 1, PSA 94.99, QED 0.42
Compound (SMILES): COc1cccn(CCN([C@]2(C(=O)O)C[C@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1=O
InChIKey: RPIUNUUQFWLVDM-FREGXXQWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 579.07, ALogP 4.88, HBA 6, HBD 1, PSA 105.91, QED 0.29
Compound (SMILES): Cl.O=C(O)[C@@]1(N(CCc2ccncc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: VSXKYBOCGAQYPS-RGJHRIFYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 533.05, ALogP 5.65, HBA 4, HBD 1, PSA 87.57, QED 0.3
Compound (SMILES): O=C(O)[C@@]1(N(CCc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIKey: WGZPWXATSUKUDN-LMSSTIIKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant aggrecanase 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 533.05, ALogP 5.65, HBA 4, HBD 1, PSA 87.57, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1Br)/C=C/c1ccccc1Br
InChIKey: USWOVAGRUBOXNT-WGDLNXRISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]-cortisone as substrate assessed as formation of cortisol after 60 to 90 mins by radiometric analysis
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.09, ALogP 5.51, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)/C=C/c1ccccc1C(F)(F)F
InChIKey: AHFYKCFTMFLKND-WGDLNXRISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: Cellular Firefly Luciferase Assay (NFkB): The NF-kB activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293T-luc cellular assay) developed for screening inhibitors of NF-kB. This cell line is stably transfected with a luciferase reporter controlled by an NF-kB dependent promoter. The cell is stimulated with tumor necrosis factor alpha (TNFalpha) which activates NF-kB. NF-kB then binds to one of six promoter regions on the cell's DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.29, ALogP 6.02, HBA 1, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: BVIMHUZGQGYSHV-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 77500 nM (pChEMBL 4.110000133514404)
Descriptors: MW 438.3, ALogP 4.23, HBA 5, HBD 3, PSA 113.08, QED 0.55
Compound (SMILES): O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1O
InChIKey: ONZDGOPQZWNPHF-UHFFFAOYSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 78300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 483.51, ALogP 2.8, HBA 11, HBD 3, PSA 155.64, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(O)c2)c1
InChIKey: UXUOJZYQLWPXPR-RIYZIHGNSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.23, ALogP 2.76, HBA 5, HBD 2, PSA 95.96, QED 0.5
Compound (SMILES): N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1
InChIKey: FWQLDYNTNHEALS-GXDHUFHOSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 278.27, ALogP 3.38, HBA 4, HBD 0, PSA 84, QED 0.28
Compound (SMILES): O=C(Cn1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc(F)cc1
InChIKey: PSDSNDLFWBHJAH-BJMVGYQFSA-N
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81RP3
Assay: Inhibition of Bacillus anthracis NAD synthetase
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 449.4, ALogP 2.87, HBA 6, HBD 3, PSA 142.89, QED 0.31
Compound (SMILES): COc1ccc(-c2c(C#N)c(C(=O)NN3CCCCC3)nn2-c2ccc(F)cc2Br)cc1
InChIKey: HWOMHXMYOQOTIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.36, ALogP 4.45, HBA 6, HBD 1, PSA 83.18, QED 0.56
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: QHZDSOXHNCQNOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 566.23, ALogP 5.45, HBA 5, HBD 1, PSA 73.95, QED 0.43
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: UYPQIQJUQWVCAN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 519.23, ALogP 5.61, HBA 5, HBD 1, PSA 73.95, QED 0.49
Compound (SMILES): COc1ccc(-c2c(C(N)=O)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Br)cc1
InChIKey: GMKMGZYNRTVTJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 form human recombinant CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.38, ALogP 3.54, HBA 6, HBD 2, PSA 102.48, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: NJZPEYYRVZHUEO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR by spectrophotometry
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 443.46, ALogP 0.53, HBA 9, HBD 7, PSA 205.58, QED 0.28
Compound (SMILES): C=CCN1c2c(N)nc(N)nc2CCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: PFMYSPVFKUTVOH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR by spectrophotometry
Measurement: IC50 = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.53, ALogP 1.11, HBA 9, HBD 6, PSA 196.79, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1
InChIKey: FFPOLKNUUBEDBV-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 440.98, ALogP 2.88, HBA 4, HBD 1, PSA 55.89, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(C)=O)CC1
InChIKey: PWMKWHALJXGKNC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.49, ALogP 0.94, HBA 5, HBD 1, PSA 65.12, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1
InChIKey: HFBMMSGCHIAIHB-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 3553 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.6, ALogP 2.5, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: GHNFSMCNEOEJIH-JIKPSSBFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat hippocampal membrane
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.68, ALogP 3.14, HBA 5, HBD 1, PSA 65.12, QED 0.63
Compound (SMILES): CC(C)(C)[Si](NCCCCCCn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1
InChIKey: DLZJPMGYLZPTIY-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.67
Compound (SMILES): COc1c(Nc2nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n2)ccc(N2CCN(C(C)C)CC2)c1C
InChIKey: YUXBTAGZCSKZKV-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1ccc(C(N)=O)cc1
InChIKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 151.16, ALogP 0.79, HBA 2, HBD 1, PSA 52.32, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: HXZDICYKFAOZLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FIJVJJGBQDYFNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human His-tagged JNK3
Measurement: IC50 = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CC2
InChIKey: GURLMHMMTNQPMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 475.48, ALogP 3.6, HBA 7, HBD 4, PSA 138.26, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN)CC2
InChIKey: CDXYAHJJGRNDCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.5, ALogP 2.54, HBA 8, HBD 5, PSA 164.28, QED 0.26
Compound (SMILES): CNCC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: WMNYFCPOALWAPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.53, ALogP 2.8, HBA 8, HBD 5, PSA 150.29, QED 0.25
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(C)=O)CCC2
InChIKey: CZRPHLYGJSYQCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.51, ALogP 3.99, HBA 7, HBD 4, PSA 138.26, QED 0.32
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: JFJRYQOFIDFJKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCCC1)CCC2
InChIKey: OTTBPQUZNFGLAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.65, ALogP 4.46, HBA 8, HBD 4, PSA 141.5, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CCC2
InChIKey: RLJRJTRUMLEXST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.25
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NMPMXBWKUBBUAY-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: NFVFIUGUGNHBRW-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.65, ALogP 4.67, HBA 5, HBD 1, PSA 40.63, QED 0.56
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(S(C)(=O)=O)CC5)c4)CC3)cccc2n1
InChIKey: XPNIZGYNEMMEKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.73, ALogP 5.02, HBA 5, HBD 0, PSA 62.74, QED 0.42
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccncc5)c4)CC3)cccc2n1
InChIKey: MHKGSIVWVNSWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5cccnc5)c4)CC3)cccc2n1
InChIKey: GNFIDANQKZLHQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 437.59, ALogP 5.94, HBA 4, HBD 0, PSA 38.25, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C#N)cn2)c2ccc(OC)nc2)cc1
InChIKey: IKFCIRVGTAQXPA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human recombinant oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 486.55, ALogP 4.43, HBA 7, HBD 0, PSA 105.41, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3Cl)cn2)c2ccc(OC)nc2)cc1
InChIKey: MBRNYPCNGOLARI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human recombinant oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 495.99, ALogP 5.21, HBA 6, HBD 0, PSA 81.62, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3C)cn2)c2ccc(OC)nc2)cc1
InChIKey: BJACFZCSEUDRAZ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human recombinant oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.57, ALogP 4.86, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc2[nH]ccc2c2nc3cccc(F)c3c(=O)n12
InChIKey: XUWNJSIFMUTIRM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 501.57, ALogP 4.15, HBA 8, HBD 2, PSA 90.79, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: FLTJPMCKNUNPRH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.59, ALogP 3.06, HBA 9, HBD 4, PSA 141.5, QED 0.29
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: KKPGTCOUMOPLRX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 520.62, ALogP 3.45, HBA 9, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccsc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2(C)C
InChIKey: YNSCKPCDFIDINW-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Displacement of BODIPY TR-ADP from human GRK2 preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 548.67, ALogP 4.19, HBA 9, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccnc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CCC2
InChIKey: AQMKAWXXYOROQF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.58, ALogP 2.79, HBA 9, HBD 4, PSA 154.39, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc4c3C(=O)NC4)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: KTQGBACJIGNCAB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 512.57, ALogP 3.15, HBA 8, HBD 4, PSA 127.51, QED 0.3
Compound (SMILES): COc1cc(C)c(N2CCN(C(C)C)CC2)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: FUOIPYSAZWJAPO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.62, ALogP 4.53, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): COc1ccc(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: LQRGRVAYEDLPTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.54, ALogP 4.02, HBA 8, HBD 4, PSA 130.42, QED 0.23
Compound (SMILES): COc1cc(Cl)c(OCCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: YDTUAGVDOJNKMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 527.99, ALogP 4.68, HBA 8, HBD 4, PSA 130.42, QED 0.21
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IHYLDWZRFWDOLG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.54, ALogP 4.19, HBA 7, HBD 4, PSA 121.19, QED 0.27
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: WHVFDYQCAMPLMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.55, ALogP 3.14, HBA 8, HBD 4, PSA 141.5, QED 0.28
Compound (SMILES): CCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: BYCKMIYPESNKTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)OC)CC2
InChIKey: GULNVBIIVHJZFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of His-tagged JNK1
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 534.55, ALogP 3.07, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: HZTYDQRUAWIZRE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Binding constant for TRKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 532.58, ALogP 3.4, HBA 8, HBD 4, PSA 127.51, QED 0.27
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCCC2
InChIKey: MVWPGFJRLPTZQJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: YBUNMPDOPJOUFZ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 258.35, ALogP 3, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1c2c(nc3sc4c(N)ncnc4c13)CCCC2
InChIKey: GUDXENVGLUFJOJ-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.36, ALogP 3.01, HBA 5, HBD 1, PSA 64.69, QED 0.68
Compound (SMILES): C=CCc1c(C)nc2sc3c(N)ncnc3c2c1C
InChIKey: FZSWHGABTFOPJB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/Cyclin B by IMAP assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 270.36, ALogP 3.17, HBA 5, HBD 1, PSA 64.69, QED 0.73
Compound (SMILES): Cc1nc2sc3c(N)ncnc3c2c2c1CCC2
InChIKey: YMPQZSPOMNODPH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of human recombinant Cdc7/Dbf4 by IMAP assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 256.33, ALogP 2.62, HBA 5, HBD 1, PSA 64.69, QED 0.67
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)NC[C@@H]5C)c4)CC3)cccc2n1
InChIKey: CRZGBJLCKBZNIK-RPWUZVMVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 472.68, ALogP 5.06, HBA 5, HBD 1, PSA 40.63, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: IKXHHGPRLBEKBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 458.65, ALogP 4.63, HBA 5, HBD 0, PSA 31.84, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)C(=O)C5)c4)CC3)cccc2n1
InChIKey: APIPZKSNAUJHEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCN(C)CC5=O)c4)CC3)cccc2n1
InChIKey: YSVUERNNHNURMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 472.63, ALogP 4.16, HBA 5, HBD 0, PSA 48.91, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccccc5)c4)CC3)cccc2n1
InChIKey: VGRLMXIRSMLELB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.6, ALogP 6.54, HBA 3, HBD 0, PSA 25.36, QED 0.33
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(-c5ccoc5)c4)CC3)cccc2n1
InChIKey: STBMJTIPGVULBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.56, ALogP 6.14, HBA 4, HBD 0, PSA 38.5, QED 0.36
Compound (SMILES): O=c1sn(-c2ccccc2)c(=O)n1CCCl
InChIKey: MDRFYHOTHUYSQL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 256.71, ALogP 1.3, HBA 5, HBD 0, PSA 44, QED 0.78
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(-c2cccc(C(=O)OCC)c2)c1=O
InChIKey: KYVDZJGBGUEPQR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 352.37, ALogP 0.8, HBA 9, HBD 0, PSA 96.6, QED 0.71
Compound (SMILES): CCOC(=O)Cn1sc(=O)n(-c2ccc(C(=O)OCC)cc2)c1=O
InChIKey: RYEDSDSDPDDTAL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 352.37, ALogP 0.8, HBA 9, HBD 0, PSA 96.6, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccccc3F)cn2)c2ccc(OC)nc2)cc1
InChIKey: DKPKYJWPTURBIV-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human recombinant oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.53, ALogP 4.7, HBA 6, HBD 0, PSA 81.62, QED 0.36
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)cc2C(N)=O)c2cc[nH]c2n1
InChIKey: IBROMPXLFSIBRF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9 cells by Wallac Victor fluorometer
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cc(F)ccc2C(N)=O)c2cc[nH]c2n1
InChIKey: NSJFKRFDKHDDIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.6, ALogP 4.22, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccc(F)c(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: QYJJQYYMVLXSDU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R phosphorylation expressed in HEK293 cells by DELFIA
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 536.59, ALogP 4.36, HBA 8, HBD 4, PSA 124.43, QED 0.26
Compound (SMILES): CNC(=O)c1cscc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12
InChIKey: ZSGVMFHELQQOIX-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 520.62, ALogP 3.33, HBA 9, HBD 4, PSA 127.51, QED 0.28
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccoc3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
InChIKey: CPFRXSGEPFEUFG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R phosphorylation by cellular assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.52, ALogP 2.6, HBA 9, HBD 4, PSA 154.64, QED 0.29
Compound (SMILES): O=C(c1ccc2ccccc2c1)C1NS(=O)(=O)c2ccc(Cl)cc2S1
InChIKey: FARANSPYYSFHIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.89, ALogP 4.09, HBA 4, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)C1NS(=O)(=O)c2ccccc2S1
InChIKey: OVOQEXNDAKQWQS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 374.27, ALogP 3.59, HBA 4, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-TUFGIGEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: RGHNJXZEOKUKBD-SQOUGZDYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 196.16, ALogP -3.49, HBA 6, HBD 6, PSA 138.45, QED 0.27
Compound (SMILES): O=C(CCc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: ZDLUJCXPYPMMQL-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity at Vibrio fischeri ES114 LuxR receptor assessed as inhibition of OHHL-induced response by luciferase reporter gene assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 278.26, ALogP 0.96, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): CCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChIKey: YRYOXRMDHALAFL-QMMMGPOBSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as increase in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 213.23, ALogP 0.18, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(C(=O)O)cc2)cc1
InChIKey: ODGSTXCQFQIDED-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 278.35, ALogP 4.08, HBA 1, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C#Cc2ccc(-c3noc(=O)[nH]3)cc2)cc1
InChIKey: GPGOTYXSTNCOBN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at human RARbeta ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.38, ALogP 3.73, HBA 3, HBD 1, PSA 58.89, QED 0.7