lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2cccnc2)C1
InChIKey: DICDOOGFHQRKKL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cccnc2)CCN(C)C1
InChIKey: ZKAVOICTUKPVNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2cccnc2)C1
InChIKey: CZCOISNXSIJAAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2cccnc2)C1
InChIKey: GDGRKDCFXHOMEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced intracellular cAMP accumulation by LANCE technique
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cn1
InChIKey: ALOWJQCLRWGVOV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.42, ALogP 3.71, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): CN1CCc2c(c3ccccc3n2CCc2ccncc2)C1
InChIKey: BRMMBDRDSQRBHU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.4, ALogP 3.27, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIKey: OHKBLWVRXBNICP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.43, ALogP 3.58, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C)C1
InChIKey: ZNPXEYURFNQPAK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 321.42, ALogP 3.28, HBA 4, HBD 0, PSA 30.29, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccncc2)C1
InChIKey: PRSVXRUERNSVCI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 309.39, ALogP 3.41, HBA 3, HBD 0, PSA 21.06, QED 0.74
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccncc2)C1
InChIKey: JVIRLKXDBNCSGU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.39, ALogP 4.29, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(C(=O)O)ccc3n2CCc2ccncc2)C1
InChIKey: HJSAIEMTRYMFMF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.97, HBA 4, HBD 1, PSA 58.36, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cnccn2)CCN(C)C1
InChIKey: DUUHEGAGOHEODE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 306.41, ALogP 2.97, HBA 4, HBD 0, PSA 33.95, QED 0.75
Compound (SMILES): CN1CCc2c(c3cc(C#N)ccc3n2CCc2ccccn2)C1
InChIKey: YRIQXMPDJZLBBB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.41, ALogP 3.14, HBA 4, HBD 0, PSA 44.85, QED 0.75
Compound (SMILES): CN1CCc2c(c3cc(-c4cccnc4)ccc3n2CCc2ccccn2)C1
InChIKey: TZBFBARTOUGERH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.48, ALogP 4.33, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccn2)CCN(C2CCN(C)CC2)C1
InChIKey: ZVMAXLHJDKBSDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2cccnc2)CCN(C2CCN(C)CC2)C1
InChIKey: BDDPDGBPFDDYBY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccncc2)CCN(C2CCN(C)CC2)C1
InChIKey: GLNBRPIPBOSSGY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human histamine H1 receptor in SK-N-SH cells assessed as inhibition of histamine-induced calcium level increase during phase-1 compound incubated before histamine addition by Fura-2 based fluorometric assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCCC2(CCCCC2)C1
InChIKey: YOYRSDIZXSVIMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 247.34, ALogP 3.47, HBA 2, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): O=C(c1cccs1)N1CCCC2(CCCCC2)C1
InChIKey: MYWBQMGIWJBMAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 263.41, ALogP 3.93, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1cccnc1)N1CCCC2(CCCCC2)C1
InChIKey: VPLCQCIYEDZEMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.36, ALogP 3.27, HBA 2, HBD 0, PSA 33.2, QED 0.77
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCCC2(CCCCC2)C1
InChIKey: ZJDYQLOLXCNEQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.41, ALogP 3.82, HBA 3, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CCCC3(CCCCC3)C2)cc1
InChIKey: FITLMRYAEFSNBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.4, ALogP 4.18, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(CSc1ccccc1)N1CCCC2(CCCCC2)C1
InChIKey: NFGKSZNYIMFLRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 303.47, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): O=C(Cc1cccs1)N1CCCC2(CCCCC2)C1
InChIKey: SKFQPYCEHCUNAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.43, ALogP 3.86, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CCCC2(CCCCC2)C1
InChIKey: OYZGBVMJCNJHEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.42, ALogP 4.14, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(C1CCCC1)N1CCCC2(CCCCC2)C1
InChIKey: FLHMDOLVDVKPGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 249.4, ALogP 3.75, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): O=C(C1CCC1)N1CCCC2(CCCCC2)C1
InChIKey: FKNJDTXOOMHZMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Inhibition of mGluR1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.37, ALogP 3.36, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(C1CC1)N1CCCC2(CCCCC2)C1
InChIKey: QASDGGKIRNUREO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 221.34, ALogP 2.97, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): O=C(N1CCN(c2cccnc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: UAMKOJOCURZQFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): O=C(N1CCN(c2ccncc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: FSFYORXVEQZVRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.46, ALogP 2.95, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: KSRHDINKWJNBBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 3.56, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: IITQTCDHHATOGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.41, ALogP 2.21, HBA 9, HBD 1, PSA 91.16, QED 0.54
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: NOGSHZYZDAVDAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.28, ALogP 3.8, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): C#CCNc1ccnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: CSZHNKILGMSWKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.4, ALogP 3.19, HBA 7, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: ZYBBFXGBKSOYGP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 380.86, ALogP 3.72, HBA 6, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: NWFQFZGGFRIRHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.44, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): C#CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: HCWWENOJPGWWSX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.31, ALogP 3.83, HBA 6, HBD 0, PSA 51.02, QED 0.47
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: BBGSZCOCMWDNJV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: GHYHCRPMRUPLNK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 363.45, ALogP 3.69, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: MTWUOOXRRZRVAE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 379.45, ALogP 3.39, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: XUUQEFSRPJIEFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 428.32, ALogP 4.14, HBA 7, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: SXOUOEOFPBGVPK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.44, ALogP 3.53, HBA 8, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccccc4)cnc3c12
InChIKey: OUMPJKLCJUSVBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.42, ALogP 3.38, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccncc4)cnc3c12
InChIKey: JKQZJXLBDNOXFC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.41, ALogP 2.77, HBA 8, HBD 1, PSA 85.59, QED 0.57
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: NWAITTARKSRCQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.41, ALogP 3.52, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4cccc(Cl)c4)cnc3c12
InChIKey: VUZLYBRTAQEVIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.86, ALogP 4.03, HBA 7, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: RBLVGJFRSMTPTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: YQOGQABYYVWKJN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.5, ALogP 3.99, HBA 9, HBD 1, PSA 85.59, QED 0.45
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: UJLTZVKIWIVYFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.51, ALogP 4.59, HBA 8, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCCO5)cnc3c12
InChIKey: SOULTXIXJUMFDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.46, ALogP 3.15, HBA 9, HBD 1, PSA 91.16, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12
InChIKey: DKKIMUKRHSOGAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 367.82, ALogP 3.09, HBA 7, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: YLSUDQILVFXJBQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 347.4, ALogP 2.74, HBA 7, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: LTOOSUBYNLLHOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.4, ALogP 2.44, HBA 8, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12
InChIKey: KKUDURGNHUAQTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 412.27, ALogP 3.2, HBA 7, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)c(F)c4)cnc3c12
InChIKey: YYVVEJSNAMCCET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(F)cc4)cnc3c12
InChIKey: ZOCDWBGBPWHBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.37, ALogP 2.57, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4F)cnc3c12
InChIKey: WBUGNEOKPPFOQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 381.39, ALogP 2.58, HBA 8, HBD 1, PSA 81.93, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5c(c4)OCO5)cnc3c12
InChIKey: ZWGHMVXHXRTKNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 377.39, ALogP 2.16, HBA 9, HBD 1, PSA 91.16, QED 0.55
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5scnc5c4)cnc3c12
InChIKey: CKBJXWGBCBLAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5ncsc5c4)cnc3c12
InChIKey: GOBYERFJMNPSFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 390.45, ALogP 3.05, HBA 9, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5occc5c4)cnc3c12
InChIKey: PIFCEBFHXHBONI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.4, ALogP 3.18, HBA 8, HBD 1, PSA 85.84, QED 0.49
Compound (SMILES): C#CCNc1ncnc2sc3c(=O)n(-c4ccc5sccc5c4)cnc3c12
InChIKey: GEABYMBFDXCSFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 389.47, ALogP 3.65, HBA 8, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): C#CC(C)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: QZDGCIBNFGXXRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 360.44, ALogP 3.74, HBA 6, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): C#CC(C)(C)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: CFHPFTHTFUZXBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 374.47, ALogP 4.13, HBA 6, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): C#CC(CC)(CC)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12
InChIKey: GHOCNERUVFSDFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.52, ALogP 4.91, HBA 6, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCNCC1)c1ccc(Br)o1
InChIKey: MRQHYUPABCEKKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 384.66, ALogP 3.36, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: QTLUVUGKTKECIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.69, ALogP 3.7, HBA 4, HBD 1, PSA 48.72, QED 0.86
Compound (SMILES): CCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: ZKKDTKNDAYWGBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.74, ALogP 4.48, HBA 4, HBD 1, PSA 48.72, QED 0.77
Compound (SMILES): CC(C)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: JDJBKUSPSJTQRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.74, ALogP 4.48, HBA 4, HBD 1, PSA 48.72, QED 0.78
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: DZCSIYOZJRMQKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 424.73, ALogP 4.26, HBA 4, HBD 1, PSA 48.72, QED 0.73
Compound (SMILES): C=C(C)CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: AELOZOVEWBJDJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.75, ALogP 4.65, HBA 4, HBD 1, PSA 48.72, QED 0.69
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(C2CC2)CC1)c1ccc(Br)o1
InChIKey: DWBUOTPQOTXBPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 424.73, ALogP 4.23, HBA 4, HBD 1, PSA 48.72, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccco2)CC1)c1ccc(Br)o1
InChIKey: RSBSYGXBCWDUEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.75, ALogP 4.86, HBA 5, HBD 1, PSA 61.86, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1
InChIKey: GMRDEFSDKMMUMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.79, ALogP 5.27, HBA 4, HBD 1, PSA 48.72, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(CCc2ccccc2)CC1)c1ccc(Br)o1
InChIKey: NIADURIGWRVMKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.81, ALogP 5.31, HBA 4, HBD 1, PSA 48.72, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(c2ccccn2)CC1)c1ccc(Br)o1
InChIKey: IFLNPRMRVSMKNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.75, ALogP 4.67, HBA 5, HBD 1, PSA 61.61, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: VHPPODIXJOXBEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCN(C(=O)C(F)(F)F)CC1)c1ccc(Br)o1
InChIKey: RLYQVMMEYGXGGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.67, ALogP 4.16, HBA 4, HBD 1, PSA 65.79, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: WEAWIXBUSLRHAI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.78, ALogP 5, HBA 5, HBD 1, PSA 75.02, QED 0.66
Compound (SMILES): C=CCN1CCN(c2c(C)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: OHYSHHMNDLYHFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.31, ALogP 3.91, HBA 4, HBD 1, PSA 48.72, QED 0.77
Compound (SMILES): C#CCN1CCN(c2c(F)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: PPHUYGGBTOACGL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.26, ALogP 3.19, HBA 4, HBD 1, PSA 48.72, QED 0.79
Compound (SMILES): C=CCN1CCN(c2c(Br)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIKey: KRMXSKGWRKZWPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 469.18, ALogP 4.36, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: WXZFVWPFDHAMFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 349.48, ALogP 3.42, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): O=C(N1CCN(c2ccccc2Cl)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CCWBFMCYWDUFEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.91, ALogP 4.21, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)c3ccc(F)cc3)oc2n1
InChIKey: LPLSBZHUNYOLMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.26, ALogP 4.11, HBA 4, HBD 1, PSA 69.12, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3F)oc2n1
InChIKey: SUAJAUUXLLZLDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 302.28, ALogP 3.54, HBA 4, HBD 1, PSA 69.12, QED 0.74
Compound (SMILES): COCc1c(Cl)c(C)nc2oc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: ADEWMBXHOGJXEG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 348.76, ALogP 3.89, HBA 5, HBD 1, PSA 78.35, QED 0.72
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2)oc2ncc(Br)cc12
InChIKey: NNBNMPPAGAVHJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.13, ALogP 3.54, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): Cc1cc(O)nc2oc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: IVKYTIQNAJJPHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGluR5
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 286.26, ALogP 2.79, HBA 5, HBD 2, PSA 89.35, QED 0.71
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3)oc2n1
InChIKey: IBODDJLGVKYUBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Non-competitive antagonist activity at mGluR5
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 284.29, ALogP 3.4, HBA 4, HBD 1, PSA 69.12, QED 0.73
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: SQYRBODOBCAROZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 345.4, ALogP 4.62, HBA 4, HBD 2, PSA 75.11, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C
InChIKey: LACKDHBHRCBMLV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.36, ALogP 4.2, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: JFLSLZLXRTWYJW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: in vitro transactivation assay: The in vitro transactivation assay determined the capacity of the compounds of the invention to activate the Nurr1:RXR heterodimers. Naive SHSY-5Y cells were transiently co-transfected, using Lipofectamine 2000 (Invitrogen), with a plasmid expressing the human receptor Nurr1, a plasmid expressing the RXR human receptor (RXRα or RXRγ receptor) and a reporter plasmid DR5-TK-Luc. After 24 hours, the culture medium was changed. The test compounds were added (final concentration between 0.5, 2.5 and 12.5 μM) in the culture medium. After incubation overnight, the expression of luciferase was measured (FIG. 1A). Positive control cells were treated with XCT0135908 (1 μM; WO 2005/047268) which induces activation of the Nurr1:RXR heterodimer and results in maximal expression of luciferase.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): CCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: KWFCJFTZAXQGSP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: in vitro transactivation assay: The in vitro transactivation assay determined the capacity of the compounds of the invention to activate the Nurr1:RXR heterodimers. Naive SHSY-5Y cells were transiently co-transfected, using Lipofectamine 2000 (Invitrogen), with a plasmid expressing the human receptor Nurr1, a plasmid expressing the RXR human receptor (RXRα or RXRγ receptor) and a reporter plasmid DR5-TK-Luc. After 24 hours, the culture medium was changed. The test compounds were added (final concentration between 0.5, 2.5 and 12.5 μM) in the culture medium. After incubation overnight, the expression of luciferase was measured (FIG. 1A). Positive control cells were treated with XCT0135908 (1 μM; WO 2005/047268) which induces activation of the Nurr1:RXR heterodimer and results in maximal expression of luciferase.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 4.85, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C(C)C
InChIKey: UJLALSFRZGXQFZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: in vitro transactivation assay: The in vitro transactivation assay determined the capacity of the compounds of the invention to activate the Nurr1:RXR heterodimers. Naive SHSY-5Y cells were transiently co-transfected, using Lipofectamine 2000 (Invitrogen), with a plasmid expressing the human receptor Nurr1, a plasmid expressing the RXR human receptor (RXRα or RXRγ receptor) and a reporter plasmid DR5-TK-Luc. After 24 hours, the culture medium was changed. The test compounds were added (final concentration between 0.5, 2.5 and 12.5 μM) in the culture medium. After incubation overnight, the expression of luciferase was measured (FIG. 1A). Positive control cells were treated with XCT0135908 (1 μM; WO 2005/047268) which induces activation of the Nurr1:RXR heterodimer and results in maximal expression of luciferase.
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.42, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): CCCCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: DIMGPZPLYZYSPJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.45, ALogP 5.24, HBA 4, HBD 2, PSA 75.11, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1Cc1ccccc1
InChIKey: ZVRVXKYYLRCISN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 5.48, HBA 4, HBD 2, PSA 75.11, QED 0.45
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C#N
InChIKey: PJSVJDQGNHCINK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.35, ALogP 3.77, HBA 5, HBD 2, PSA 98.9, QED 0.76
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CN
InChIKey: BGVCDEJJULPIJA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 3.35, HBA 5, HBD 3, PSA 101.13, QED 0.66
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1C=O
InChIKey: SQTABMXXXBEDLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(C(=O)O)cc2)c1CO
InChIKey: AQTOLZNEJOBCCB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 335.36, ALogP 3.39, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): C=CCc1c(CC)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIKey: DSAQIVCHIHVLGI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 incubated for 10 mins using cAMP and [3H]cAMP substrates
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 359.43, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): CCOn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: ZCVNKNIIXPLZRP-FPTDNZKUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.42, ALogP 2.65, HBA 6, HBD 1, PSA 68.51, QED 0.66
Compound (SMILES): Cc1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c[nH]c1=O
InChIKey: WGRQQVDBSQTUQY-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 380.4, ALogP 3.04, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): Cc1cc(=O)[nH]cc1C1=N[C@@](c2ccc(F)cc2)(c2ccc(F)nc2)[C@H](C)N1.O=C(O)C(F)(F)F
InChIKey: HAQNAXBZJRYIPW-SQCCBZMVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.4, ALogP 3.04, HBA 4, HBD 2, PSA 70.14, QED 0.69
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)[nH]c2F)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: HKELXNVSSSCOKM-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 384.36, ALogP 2.87, HBA 4, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): C[C@@H]1NC(c2c[nH]c(=O)c(F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: FHZKXQUUEQOTNN-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.36, ALogP 2.87, HBA 4, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): C[C@@H]1NC(c2c[nH]c(=O)c(Cl)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: HTMSNXLSDAIFOC-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 400.82, ALogP 3.38, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): C[C@@H]1NC(c2c[nH]c(=O)c(C(F)(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: WBCSBZFAIDSZQU-YBTHPKLGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 434.37, ALogP 3.75, HBA 4, HBD 2, PSA 70.14, QED 0.49
Compound (SMILES): COc1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c[nH]c1=O
InChIKey: VFUHCHXRQDQJHI-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.4, ALogP 2.74, HBA 5, HBD 2, PSA 79.37, QED 0.66
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: BDYBUJFDECYUHB-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.4, ALogP 2.74, HBA 5, HBD 1, PSA 59.28, QED 0.71
Compound (SMILES): CCn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: AGILSCYONDSASQ-FPTDNZKUSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.43, ALogP 3.22, HBA 5, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): CCCn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: LSLQFUYTMXHXKN-WNSKOXEYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 408.45, ALogP 3.61, HBA 5, HBD 1, PSA 59.28, QED 0.66
Compound (SMILES): CC(C)n1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: HSDSMAIMLPGKQY-WNSKOXEYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 408.45, ALogP 3.78, HBA 5, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): C[C@@H]1NC(c2ccc(=O)n(C(F)F)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1
InChIKey: MUTOQFPGGSSVLM-QKVFXAPYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 416.38, ALogP 3.6, HBA 5, HBD 1, PSA 59.28, QED 0.52
Compound (SMILES): COn1cc(C2=N[C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O
InChIKey: ZEYKOXALDHNSKI-ZSEKCTLFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PPY from human recombinant NPYY5 receptor expressed in mouse LMtk- cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 396.4, ALogP 2.26, HBA 6, HBD 1, PSA 68.51, QED 0.69