lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IGHVSONBMNVCSR-JHZZJYKESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 471.45, ALogP -2.99, HBA 12, HBD 5, PSA 216.19, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: GZXSWQRLXLNLQS-VZWAGXQNSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 584.56, ALogP -0.55, HBA 15, HBD 1, PSA 214.53, QED 0.27
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccc(OC)c2)c1
InChIKey: LYYXIMJVXJKHNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(Br)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: DMFOOUGJUFPBOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.22, ALogP 3.33, HBA 5, HBD 1, PSA 81.42, QED 0.64
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC[C@H]1CN1CCCC1
InChIKey: UEHMOUFPZFBWQQ-INIZCTEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 506.05, ALogP 3.85, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: DGXZODRYVWWLTN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 458.95, ALogP 4.08, HBA 6, HBD 2, PSA 101.05, QED 0.45
Compound (SMILES): CCC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: WKVHKXPXRDHPQC-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.49, ALogP 3.88, HBA 6, HBD 3, PSA 95.34, QED 0.19
Compound (SMILES): O=C(CCCCCCCSc1nc(O)cc(CCc2ccccc2)n1)NO
InChIKey: ALQKGXUYGGUXKZ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.52, ALogP 3.91, HBA 6, HBD 3, PSA 95.34, QED 0.17
Compound (SMILES): O=C(O)CCc1ccccc1OCC1C(Br)CCCC1Br
InChIKey: ANMSUCKVCVQUCL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity to human TRbeta1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.14, ALogP 4.41, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): CN1CCCc2c([nH]c3ccccc23)Cc2ccccc2CC1
InChIKey: XFZUOWZQZTZZCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Antagonist activity at serotonin 5HT2A receptor assessed as effect on 5HT-induced isometric contractile force in isolated rings of pig coronary artery
Measurement: Kd = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)O)c(C(=O)c2cnn(-c3ccccc3)c2)c1
InChIKey: HODPNPWIMWTWCD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 336.35, ALogP 2.88, HBA 5, HBD 1, PSA 81.42, QED 0.7
Compound (SMILES): C[C@@H]1C=C[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: PGDRZNPTPKOVAJ-TXEJJXNPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 448.96, ALogP 3.93, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: GTFGMVIPJXVJOV-CYBMUJFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 446.92, ALogP 2.94, HBA 6, HBD 1, PSA 101.49, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VPRDEFURXBNFEY-JRSUCEMESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 598.54, ALogP -0.85, HBA 16, HBD 1, PSA 231.6, QED 0.27
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XJNVWLJKVGJPEJ-GAGVYUBLSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 458.45, ALogP -2.26, HBA 12, HBD 4, PSA 196.32, QED 0.33
Compound (SMILES): COc1ccc(OCC(=O)O)c(C(=O)c2cnn(-c3ccccc3)c2)c1
InChIKey: CMZWOULGVCEVGX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.35, ALogP 2.58, HBA 6, HBD 1, PSA 90.65, QED 0.66
Compound (SMILES): O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: ZPRPDTCRKGMKCU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 528.4, ALogP 3.72, HBA 6, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: JMMVFKHCJVTTMG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.42, HBA 6, HBD 1, PSA 92.26, QED 0.45
Compound (SMILES): C[C@H]1COC[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: DBWWPNLQGRPLIF-KBPBESRZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 3.33, HBA 6, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): COC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1
InChIKey: CVUJZHFMFWXSGZ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 377.47, ALogP 3.08, HBA 7, HBD 3, PSA 104.57, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
InChIKey: FBBVGKUOXFKGAI-GUIRCDHDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 413.41, ALogP -2.53, HBA 10, HBD 5, PSA 189.89, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N/Nc1cccc2cccnc12
InChIKey: BSYBZDOJJOFUQO-UFFVCSGVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.23, ALogP 3.91, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: GMFYYSUEPKYPRH-CAOOACKPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 350.17, ALogP 2.75, HBA 5, HBD 2, PSA 83.81, QED 0.62
Compound (SMILES): O=C(O)COc1ccc([N+](=O)[O-])cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: AZWQUUTUJJOAIZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.32, ALogP 2.47, HBA 7, HBD 1, PSA 124.56, QED 0.39
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCc2ccccc2C1
InChIKey: SPVNMJUWPOHRNG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 484.99, ALogP 4.34, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): O=C(c1ccccc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: RATQXYIMHHYOQT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 1.96, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): O=C(CCSc1nc(O)cc(-c2ccccc2)n1)NO
InChIKey: WNPFBIDOQFZHQF-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 291.33, ALogP 1.84, HBA 6, HBD 3, PSA 95.34, QED 0.34
Compound (SMILES): O=C(CCCCCSc1nc(O)cc(C2(c3ccccc3)CC2)n1)NO
InChIKey: GMNCQBZOOXWFEQ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 373.48, ALogP 3.42, HBA 6, HBD 3, PSA 95.34, QED 0.2
Compound (SMILES): CN1CCCc2ccccc2Cc2[nH]c3ccccc3c2CC1
InChIKey: SJSQVUBCTSCTIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L dopamine receptor expressed in CHO cells
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 304.44, ALogP 4.18, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZSRAGHZLNZBNTJ-SBJFKYEJSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 472.43, ALogP -2.56, HBA 13, HBD 4, PSA 213.39, QED 0.32
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: KLOHDDXLWDFSEY-DNTJNYDQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.21, ALogP 2.99, HBA 5, HBD 2, PSA 97.22, QED 0.53
Compound (SMILES): O=C(O)COc1ccc(-c2ccccc2)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: GBCOHXIVTPCPMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.42, ALogP 4.23, HBA 5, HBD 1, PSA 81.42, QED 0.47
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QQKTVZKAGCCFJB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 470.5, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCC(CO)CC1
InChIKey: YELPJGQNALENCX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 466.97, ALogP 2.99, HBA 7, HBD 2, PSA 112.49, QED 0.6
Compound (SMILES): C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12
InChIKey: DBWWPNLQGRPLIF-OKILXGFUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 3.33, HBA 6, HBD 1, PSA 101.49, QED 0.64
Compound (SMILES): O=C(CCCSc1nc(O)cc(-c2ccccc2)n1)NO
InChIKey: FMBALXLGRFCPAK-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 305.36, ALogP 2.23, HBA 6, HBD 3, PSA 95.34, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N/Nc1nncc(-c2ccccc2)n1
InChIKey: WVBVIRRWTMFJAK-AWQFTUOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 428.25, ALogP 3.21, HBA 7, HBD 2, PSA 109.59, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(Cl)cc2)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: YVBANBQEFCQYAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.86, ALogP 4.89, HBA 5, HBD 1, PSA 81.42, QED 0.42
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIKey: QQNMLURCXJYAMV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 447.5, ALogP 3.03, HBA 8, HBD 1, PSA 135.4, QED 0.47
Compound (SMILES): O=C(c1ccc(F)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: IEYHOALTPKMLKU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 2.1, HBA 7, HBD 1, PSA 101.49, QED 0.69
Compound (SMILES): O=C(CCCCCSc1nc(O)cc(C(c2ccccc2)c2ccccc2)n1)NO
InChIKey: ZMIRRXWAPLJEMZ-UHFFFAOYSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize HD1B
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 423.54, ALogP 4.52, HBA 6, HBD 3, PSA 95.34, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: VUXRRCDVCVRCFC-YSTOQKLRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 540.51, ALogP -0.39, HBA 14, HBD 1, PSA 205.3, QED 0.33
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/c3ccccc3OCC(=O)O)n2)cc1
InChIKey: VKWBCXTWBIZSAM-KEBDBYFISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.38, ALogP 2.46, HBA 8, HBD 2, PSA 118.82, QED 0.45
Compound (SMILES): O=C(O)COc1ccc(-c2cc(F)cc(F)c2)cc1C(=O)c1cnn(-c2ccccc2)c1
InChIKey: YJNAKVPVZRVYIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTH2 receptor measured as inhibition of PGD2-induced beta-arrestin translocation in HEK293 cells by BRET assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 434.4, ALogP 4.51, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1
InChIKey: WEUDQTGTKMKGID-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 465, ALogP 4.26, HBA 6, HBD 1, PSA 92.26, QED 0.62
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCOCC1
InChIKey: SPMKQIKDPCGGCB-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 483.37, ALogP 2.73, HBA 7, HBD 1, PSA 101.49, QED 0.61
Compound (SMILES): C#CCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: KRDXLVUMSYUYOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 by CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 238.27, ALogP -0.3, HBA 3, HBD 2, PSA 89.26, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: ANFIQSWBRXIYBF-GNJRFXKQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 611.59, ALogP -0.89, HBA 15, HBD 2, PSA 234.4, QED 0.25
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: HXTAAZKGHKTJHI-RXTKKTOHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 899.84, ALogP -1.35, HBA 23, HBD 2, PSA 331.76, QED 0.15
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KZMAZABYYSIEOQ-GQAOYTFRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by CO2 hydration method
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 900.82, ALogP -0.93, HBA 24, HBD 1, PSA 328.96, QED 0.16
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: FVFURMJFTAJXRH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.43, ALogP 3.06, HBA 6, HBD 1, PSA 81.01, QED 0.69
Compound (SMILES): N#Cc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: VJPTYAZXVBTBPT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.45, ALogP 2.79, HBA 7, HBD 1, PSA 104.8, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)oc2cc(Cl)ccc2c1=O
InChIKey: CKLKYZJYRNDNQF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.91, ALogP 3.88, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCCO3)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: UDROTHQORZMMBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.46, ALogP 3.1, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: AXOYDNAEBFRXFX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.47, ALogP 3.28, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: WRZLRWJDJPFDGG-KTNSFKJWSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.6, ALogP 8.02, HBA 1, HBD 1, PSA 12.03, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: JKQNYPLMQCCSFE-PPTMTGTBSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.72, ALogP 9.81, HBA 1, HBD 1, PSA 12.03, QED 0.29
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(O)cc1
InChIKey: ZDXBUNGSLQDEGV-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 430.48, ALogP 1.92, HBA 6, HBD 1, PSA 104.22, QED 0.7
Compound (SMILES): O=C(O)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: NDCQPJCNZBQYAO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: VXHRQVMQVYQGQG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 527.54, ALogP 7.72, HBA 3, HBD 1, PSA 59.42, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C)CC2)nc1N
InChIKey: XLHDJCUNHIRTDD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 6615 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.42, ALogP 1.8, HBA 7, HBD 2, PSA 93.37, QED 0.8
Compound (SMILES): CCNC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: GIFWLUDQYFWBMB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 398.47, ALogP 1.9, HBA 7, HBD 3, PSA 122.47, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: CXGFHBJFQBWPBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(Cl)cc2o1
InChIKey: PGRNXALRNBGGDQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.87, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CCC/C=C(\CCC)C1=C(C)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: NRXJHUMFSREFEA-ACNBWNNBSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.52, ALogP 6.88, HBA 1, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC)cc1
InChIKey: CBWLTWDVCXFXAG-INIZCTEOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac-DEVD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 444.51, ALogP 2.22, HBA 6, HBD 0, PSA 93.22, QED 0.61
Compound (SMILES): CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIKey: AINVOEOJEKKMKB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of cytosolic adenosine kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 400.49, ALogP 2.42, HBA 7, HBD 1, PSA 80.4, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: HQLDCZOAPRTUGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 439.93, ALogP 1.79, HBA 8, HBD 2, PSA 127.51, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(C(F)(F)F)cc2o1
InChIKey: QDPKYWNEPLMZRE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 474.44, ALogP 3.93, HBA 6, HBD 1, PSA 81.01, QED 0.62
Compound (SMILES): COc1cc2oc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)c2cc1F
InChIKey: KESABOVUGAHUQM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.45, ALogP 3.06, HBA 7, HBD 1, PSA 90.24, QED 0.63
Compound (SMILES): CCC/C=C(\CCC)C1=C(CCCC)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: FPIRGXKPVCJMEC-HGTWAIQFSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.61, ALogP 8.05, HBA 1, HBD 1, PSA 12.03, QED 0.44
Compound (SMILES): c1ccc(N[C@@]23CCC[C@@H]2CC(c2ccccc2)=C3c2ccccc2)cc1
InChIKey: CJJHTYXGIYNACX-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.49, ALogP 6.65, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CN1CN(C/C=C/C(=O)O)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: KTSVVWZTTDBBMX-LJLILKBBSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 0.68, HBA 3, HBD 2, PSA 89.95, QED 0.78
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: VXDALODUEXZZKU-QHCPKHFHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 628.73, ALogP 3.31, HBA 9, HBD 0, PSA 136.59, QED 0.17
Compound (SMILES): COC(=O)c1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: DYXKUMACGJLDGE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 541.53, ALogP 7.52, HBA 5, HBD 0, PSA 65.49, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: WRHRVUMPLKRBNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 399.45, ALogP 2.33, HBA 8, HBD 2, PSA 119.67, QED 0.71
Compound (SMILES): COc1cccc(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: NWIPTENCWQPQTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 423.47, ALogP 1.27, HBA 8, HBD 2, PSA 127.51, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)ccc2o1
InChIKey: JWLDUQSVTYTOCR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 440.88, ALogP 3.57, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): COc1cccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)c1
InChIKey: AIDALYBWFLHEJP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 1, PSA 71.78, QED 0.7
Compound (SMILES): CCC/C=C(\CCC)C1=C(C2CCCCC2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: ZGDHZHVYMROVBP-KTNSFKJWSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.64, ALogP 8.44, HBA 1, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc(F)c3)CCC[C@@H]2C1
InChIKey: KNVKVNKWSVVMII-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.55, ALogP 7.6, HBA 1, HBD 1, PSA 12.03, QED 0.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)N(CC(=O)OC(C)(C)C)CN(C)C1=O
InChIKey: FKJRHILIMLIDKO-NSHDSACASA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.37, ALogP 0.79, HBA 4, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: IQEPRBDBRZZHBI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 1.75, HBA 6, HBD 3, PSA 98.58, QED 0.76
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(I)cc1
InChIKey: MBFCFVOWKKZRNA-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.38, ALogP 2.82, HBA 5, HBD 0, PSA 83.99, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: AVHJCISEWCJAIL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escherichia coli by flashplate method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: HRWDCIVZBHCWOU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 369.43, ALogP 1.72, HBA 7, HBD 2, PSA 110.44, QED 0.77
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)cc2o1
InChIKey: KWGHMJGFVYVORH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.42, ALogP 3.19, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1
InChIKey: MZNNAIHCWWROJM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 410.45, ALogP 3.34, HBA 5, HBD 1, PSA 71.78, QED 0.7
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccc(Br)cc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: DRZHWPDAIXLQBC-DBRJDOIQSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 464.49, ALogP 8.78, HBA 1, HBD 1, PSA 12.03, QED 0.41
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(Cl)cc3)CCC[C@@H]2C1
InChIKey: REQNZUVCTVFEAK-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394, ALogP 8.12, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)NC(=O)N[C@@H]1Cc1ccccc1
InChIKey: BCGIXNWLTCPXLE-IRXDYDNUSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 323.4, ALogP 1.94, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CN1CCCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: KPXYCCGYCRCUCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase activity by HIV strand transfer assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.39, ALogP 2.11, HBA 6, HBD 3, PSA 98.58, QED 0.77
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: OOMWRPAWHLYIEI-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 602.45, ALogP 4.25, HBA 5, HBD 0, PSA 83.99, QED 0.3
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)c(C)c1
InChIKey: ZRHPGLYANANTSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.5, ALogP 5.27, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): COc1cccc(C(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c1
InChIKey: WOGHTJWSWWAHPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 2.79, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(=O)c3c(F)cccc3F)c(N)n2)CC1
InChIKey: SZDPBHAPNGSXHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 411.43, ALogP 1.4, HBA 7, HBD 2, PSA 118.28, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)cc(F)c2o1
InChIKey: ZHAIUYZIOBMBRX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 442.42, ALogP 3.19, HBA 6, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2cccc(OC)c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: GSTOIGLOVQJJBQ-HAZJLTIJSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 415.62, ALogP 8.03, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3cccc(C)c3C)CCC[C@@H]2C1
InChIKey: SUVVTAUKFUDGSY-NAKRPHOHSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 387.61, ALogP 8.08, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCBr)cc1
InChIKey: CXJCEKSGEFHWMX-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 537.43, ALogP 2.99, HBA 6, HBD 0, PSA 93.22, QED 0.36
Compound (SMILES): O=C(O)c1cccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: BXYZFBZFOPCYGD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 527.5, ALogP 7.43, HBA 4, HBD 1, PSA 76.49, QED 0.22
Compound (SMILES): CCCC(=O)N1CCC(Nc2ncc(C(=O)c3ccccc3OC)c(N)n2)CC1
InChIKey: YQGOLKAPGJXEGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 397.48, ALogP 2.5, HBA 7, HBD 2, PSA 110.44, QED 0.69
Compound (SMILES): COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: JRNJNYBQQYBCLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Br)ccc2o1
InChIKey: FRBYHJIOLWOVEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 485.33, ALogP 3.68, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2F)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: RKAQEMTZLXQHBE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CCC/C=C(\CCC)C1=C(c2ccc3ccccc3c2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: HHPUPJAYBCDUAC-WWTAEJPVSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.66, ALogP 9.17, HBA 1, HBD 1, PSA 12.03, QED 0.37
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(OC(F)(F)F)cc3)CCC[C@@H]2C1
InChIKey: IFKYDVSHXAQASF-GJZUVCINSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 8.36, HBA 2, HBD 1, PSA 21.26, QED 0.39
Compound (SMILES): CN1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: HGPPRMHXEAZMCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 374.42, ALogP 1.71, HBA 6, HBD 2, PSA 87.46, QED 0.85
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCBr)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YZZZZAGTJYSDAA-NRFANRHFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 599.5, ALogP 4.42, HBA 6, HBD 0, PSA 93.22, QED 0.25
Compound (SMILES): O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIKey: SENBJMMSGVHUDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T-0901317 from human LXR beta receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 526.56, ALogP 7.75, HBA 3, HBD 2, PSA 62.22, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(F)c4)c(N)n3)cc2)CC1
InChIKey: OMWMSGVGDWMHKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.47, ALogP 2.92, HBA 7, HBD 2, PSA 87.38, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NCC3CCN(Cc4ccc5c(c4)OCO5)C3)oc2c1
InChIKey: BVDNHCGBDQQNEK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 436.46, ALogP 2.78, HBA 7, HBD 1, PSA 90.24, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2cccc(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
InChIKey: YECSPBDBORKKPX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 398.41, ALogP 3.47, HBA 4, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): CC/C=C(\CC)C1=C(c2ccccc2)[C@]2(Nc3ccccc3)CCC[C@@H]2C1
InChIKey: RGQUUOPHRNPGLR-MHCWBMQKSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.54, ALogP 7.24, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(Nc3ccc(C(C)(C)C)cc3)CCC[C@@H]2C1
InChIKey: QAJWNVMZUPLQGY-VIZCGCQYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Binding affinity to human SF1 by FRET-based peptide recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.67, ALogP 8.76, HBA 1, HBD 1, PSA 12.03, QED 0.42
Compound (SMILES): CN1CN(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
InChIKey: ZHQPYUNBQDKSPL-SFHVURJKSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group 10 sPLA2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.56, ALogP 2.43, HBA 6, HBD 0, PSA 96.46, QED 0.6
Compound (SMILES): CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: MMPZNODECHHWIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase by strand transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.39, ALogP 0.56, HBA 7, HBD 2, PSA 96.69, QED 0.81
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OCCF)cc1
InChIKey: CLVRDSQHWNEIQR-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.53, ALogP 2.56, HBA 6, HBD 0, PSA 93.22, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)NCc3ccccc3)nc2C)c(C)c1
InChIKey: NLYRFTNFPYEWCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human Lck in presence of ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.53, ALogP 4.95, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1
InChIKey: JZQTULHGDHUQDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 3.8, HBA 7, HBD 2, PSA 87.38, QED 0.56
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VPHNNRKBCWFFKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.46, ALogP 1.41, HBA 8, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1
InChIKey: PPJGRQFHPGWXNI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 422.44, ALogP 2.62, HBA 7, HBD 2, PSA 101.24, QED 0.67
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)c(F)c(F)c2o1
InChIKey: BAEPBBKPHWMBDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 460.41, ALogP 3.33, HBA 6, HBD 1, PSA 81.01, QED 0.6