lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SVTNFNAXOFWCDX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 417.55, ALogP 5.25, HBA 4, HBD 0, PSA 47.36, QED 0.58
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2(C(=O)N[C@H](O)C3CCCCC3)CCC2)N=C(c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: YXAAEFGOUNJTQF-JWQCQUIFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in APP-transfected CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.61, ALogP 4.15, HBA 5, HBD 3, PSA 111.1, QED 0.36
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: BCRXLZJWBFEGPG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 451.57, ALogP 5.65, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2C(C)c2ccccc2)CC1
InChIKey: AZPCCLQAOVOOKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 403.53, ALogP 5.03, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2cccc(CCNS(=O)(=O)c3ccccc3)c2)cc2ccccc21
InChIKey: ITARVGIWSLJAAL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.6, ALogP 5.61, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(OC)c2)CC1
InChIKey: JFTAXZGFKWLKGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: XIHLOKCAGFEWSY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.6, ALogP 5.61, HBA 5, HBD 1, PSA 77.4, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: CLECJEAZJQUVHR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.57, ALogP 5.57, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(OC)cc2)CC1
InChIKey: GQSKSRBQNNHZCY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.53, ALogP 4.48, HBA 5, HBD 0, PSA 56.59, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCCNS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: ZBNPFNJMAUUSGZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.63, ALogP 6, HBA 5, HBD 1, PSA 77.4, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: IBYNZVLBKSXPHL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.54, ALogP 5.89, HBA 5, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2cccc(F)c2)CC1
InChIKey: XYMHPEZKUBNUAB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 407.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCNS(=O)(=O)c3cccs3)cc2)cc2ccccc21
InChIKey: UKWZKSRAHQOEFY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.63, ALogP 5.67, HBA 6, HBD 1, PSA 77.4, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCc3ccc(-c4ccccn4)s3)cc2)cc2ccccc21
InChIKey: VWILABRIPVSCCY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 480.63, ALogP 8, HBA 5, HBD 0, PSA 44.12, QED 0.26
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(F)cc2)CC1
InChIKey: KIOBRTQKKXXNTQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 407.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.36, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CNC(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: DRJQMKWIDPDWOD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.52, ALogP 6.02, HBA 4, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCNC(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: CANDDIRWDWFMQO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 440.54, ALogP 6.06, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCCNC(=O)c3ccccc3)cc2)cc2ccccc21
InChIKey: YUMVVYLDGGAYSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.57, ALogP 6.45, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(O)cc2)CC1
InChIKey: KPOBZMXBVODHGB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 405.5, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CN)cc2)cc2ccccc21
InChIKey: GBUXJHHZGCVCOF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 322.41, ALogP 4.55, HBA 4, HBD 1, PSA 57.25, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CC#N)cc2)cc2ccccc21
InChIKey: USXVGBNPSOPVMP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.4, ALogP 5.16, HBA 4, HBD 0, PSA 55.02, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC#N)cc2)cc2ccccc21
InChIKey: DJJZHQMUPSIXOU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 346.43, ALogP 5.55, HBA 4, HBD 0, PSA 55.02, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: LJZHXWZDNFILOV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 447.54, ALogP 4.26, HBA 6, HBD 0, PSA 73.66, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCCO)cc2)cc2ccccc21
InChIKey: ARPXHHWSHWMMOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.45, ALogP 5.02, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(OCCO)cc2)cc2ccccc21
InChIKey: JXAZDEXRLDFYHT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.42, ALogP 4.46, HBA 5, HBD 1, PSA 60.69, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2-c2ccc3ccccc3c2C)CC1
InChIKey: BFPGOVZCJLJTRX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.56, ALogP 5.87, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)O)cc2)cc2ccccc21
InChIKey: MKCFFUAMLVRSKU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 365.43, ALogP 5.11, HBA 4, HBD 1, PSA 68.53, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(N)=O)cc2)cc2ccccc21
InChIKey: UGGWFWBEVUZUOW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.45, ALogP 4.51, HBA 4, HBD 1, PSA 74.32, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(/C=C/C(N)=O)cc2)cc2ccccc21
InChIKey: GNZNNFALCSHPDY-JLHYYAGUSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 362.43, ALogP 4.59, HBA 4, HBD 1, PSA 74.32, QED 0.69
Compound (SMILES): CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIKey: YTOCQJJZBNKKDQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.47, ALogP 4.77, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CC(C)CNC(=O)CCc1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1
InChIKey: TWKMYSHUTIQTCV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 420.55, ALogP 5.8, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2ccc(CCC(=O)Nc3ccccc3)cc2)cc2ccccc21
InChIKey: CWWNQIXWUGATTK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 440.54, ALogP 6.66, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): N#CCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1
InChIKey: QTTITSQRAWWOBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.42, ALogP 5.45, HBA 3, HBD 0, PSA 45.79, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(-c2cc3ccccc3n2C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: NUXVHTUSPPVIQJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta receptor after 1 hr by HTRF cofactor recruitment assay
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 444.53, ALogP 5.97, HBA 3, HBD 1, PSA 51.1, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2CC2CCCCC2)CC1
InChIKey: PPAOBNVGWZASJZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 395.55, ALogP 5, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(c2nccn2C/C=C/c2ccccc2)CC1
InChIKey: RJCPDKHBRVKZGA-FMIVXFBMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.54, ALogP 5.13, HBA 4, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): COC(=O)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: MKDRTGMZPACHKF-NSCUHMNNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by colorimetric assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 270.28, ALogP 3.05, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: XERXLKRDDAYAGG-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by colorimetric assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 331.37, ALogP 4.52, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): COC(=O)/C=C/c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: IDIKHMOAXXFZRI-RXUIJTJXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B assessed as inhibition of hydrolysis of p-nitrophenol after 10 mins by spectrophotometry
Measurement: IC50 > 14900 nM (pChEMBL 4.827000141143799)
Descriptors: MW 296.32, ALogP 3.45, HBA 4, HBD 2, PSA 66.76, QED 0.39
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: HDPFMCMDLYCCFT-ONEGZZNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by colorimetric assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.39, ALogP 3.18, HBA 4, HBD 3, PSA 78.79, QED 0.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(CO)OC1=O
InChIKey: KZTSLHQKWLYYAC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.51, ALogP 4.77, HBA 5, HBD 2, PSA 83.83, QED 0.23
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CNCC3)c1
InChIKey: CGMXRZJAQKSMCY-LJQANCHMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.28, HBA 3, HBD 3, PSA 52.74, QED 0.53
Compound (SMILES): CC(=O)N1CCc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNCCc3ccncc3)c2C1
InChIKey: NFZZPBLNCXXAMM-HXUWFJFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 430.6, ALogP 4.53, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2CCCC2)CC3)c1
InChIKey: NENDTQVPHSVAAD-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRHR in rat pituitary cells assessed as inhibition of GnRH-stimulated LH release
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.69, ALogP 5.7, HBA 3, HBD 2, PSA 61.02, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C2C(C)(C)C2(C)C)CC3)c1
InChIKey: XHUMTSAYRBZEAT-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 512.74, ALogP 6.2, HBA 3, HBD 2, PSA 61.02, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)C24CC5CC(CC(C5)C2)C4)CC3)c1
InChIKey: DBZQPMXYZLHNKR-RPFINBQBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 550.79, ALogP 6.73, HBA 3, HBD 2, PSA 61.02, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)c2ccccc2)CC3)c1
InChIKey: FVAQVSZQOOFZFB-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.67, ALogP 5.83, HBA 3, HBD 2, PSA 61.02, QED 0.3
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2)CC3)c1
InChIKey: RMDOWFPCWOIZRT-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.69, ALogP 5.76, HBA 3, HBD 2, PSA 61.02, QED 0.28
Compound (SMILES): COc1ccccc1CC(=O)N1CCc2[nH]c(-c3cc(C)cc(C)c3)c([C@H](C)CNCCc3ccncc3)c2C1
InChIKey: YQGOJCRMFSLKNW-RUZDIDTESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 536.72, ALogP 5.77, HBA 4, HBD 2, PSA 70.25, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2F)CC3)c1
InChIKey: QXKNGZFHGKLHEL-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 524.68, ALogP 5.9, HBA 3, HBD 2, PSA 61.02, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2Cl)CC3)c1
InChIKey: WIPBQZCORQRCAE-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 541.14, ALogP 6.41, HBA 3, HBD 2, PSA 61.02, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: BZCXIZMEVHKXDT-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 574.69, ALogP 6.78, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccncc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: FHCADJVYXDSHBL-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 592.68, ALogP 6.91, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): NC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MRVWQDQRJFAPMW-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant placental SAH
Measurement: IC50 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 309.29, ALogP -2.3, HBA 9, HBD 5, PSA 174.43, QED 0.42
Compound (SMILES): [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SKWSYTVBPHWKHX-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant placental SAH
Measurement: IC50 = 28940 nM (pChEMBL 4.539999961853027)
Descriptors: MW 292.26, ALogP -0.66, HBA 9, HBD 3, PSA 168.07, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CN)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: LDVIHEQBMXNYLC-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 487.54, ALogP 5.65, HBA 2, HBD 2, PSA 62.12, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCC2CCOCC2)CN(C(=O)Cc2ccccc2C(F)(F)F)CC3)c1
InChIKey: QBZQELMSTKBNER-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 581.72, ALogP 6.95, HBA 3, HBD 2, PSA 57.36, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(=O)n(C)c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: WFRKLNISCDYILH-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 622.71, ALogP 6.22, HBA 4, HBD 2, PSA 70.13, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4nccnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: BCMJQNQMYZULNM-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 643.73, ALogP 7.46, HBA 4, HBD 2, PSA 73.91, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4[nH]c(C)nc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: JDPYVJZHURCBGX-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 645.75, ALogP 7.7, HBA 3, HBD 3, PSA 76.81, QED 0.11
Compound (SMILES): CCn1c(=O)[nH]c2cc(CCNC[C@@H](C)c3c(-c4cc(C)cc(C)c4)[nH]c4c3CN(C(=O)Cc3c(F)cccc3C(F)(F)F)CC4)ccc2c1=O
InChIKey: JZNJQYJAQCLZEO-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 703.78, ALogP 6.54, HBA 5, HBD 3, PSA 102.99, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: UJMDOABXIASWGO-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 632.71, ALogP 6.79, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cnc4[nH]nnc4c2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: YUIAPOXITJAXSN-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 633.69, ALogP 6.19, HBA 5, HBD 3, PSA 102.59, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2cc4nn[nH]c4cc2F)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PJKGFUZNPWBLJQ-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 650.7, ALogP 6.93, HBA 4, HBD 3, PSA 89.7, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: JIISZZHGLCYZHX-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 659.73, ALogP 6.7, HBA 5, HBD 3, PSA 102.59, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(-c4nnn[nH]4)nc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PXZALGIVSWJEFU-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.72, ALogP 6.09, HBA 6, HBD 3, PSA 115.48, QED 0.12
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCOc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: PJOOYZYPULECSK-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 675.73, ALogP 6.54, HBA 6, HBD 3, PSA 111.82, QED 0.11
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCc2ccc(-c4nnn[nH]4)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: VALATONXOTZEAD-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.71, ALogP 6.66, HBA 5, HBD 3, PSA 102.59, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3c(c2[C@H](C)CNCCc2ccc(C(=O)O)cc2)CN(C(=O)Cc2c(F)cccc2C(F)(F)F)CC3)c1
InChIKey: UOPUUYLITHRWPO-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated [3H]inositol phosphate hydrolysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 635.7, ALogP 7.22, HBA 3, HBD 3, PSA 85.43, QED 0.13
Compound (SMILES): Cc1ccc2ccc(-c3cccc(CC#N)c3)cc2n1
InChIKey: XNAOGJHXZYYKMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 258.32, ALogP 4.28, HBA 2, HBD 0, PSA 36.68, QED 0.69
Compound (SMILES): Cc1ccc2ccc(-c3cccnc3)cc2n1
InChIKey: MALXWWORFUKTKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 220.28, ALogP 3.61, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): COc1cccc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: JQAHRDJGLFSZFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1ccc2ccc(-c3cccc(F)c3)cc2n1
InChIKey: BBNRSYMDJKFBOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 237.28, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: LRWHLTHMQZJGQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 233.31, ALogP 4.52, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CC(=O)c1cccc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: RDDPBRGDKLSJLB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 261.32, ALogP 4.41, HBA 2, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): COCc1cccc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: JADKCVGREWVUKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 263.34, ALogP 4.36, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): Cc1ccc2ccc(-c3cccc(CO)c3)cc2n1
InChIKey: IPRCARTWCVTTOP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 249.31, ALogP 3.7, HBA 2, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1ccc2ccc(-c3cccc(Cl)c3)cc2n1
InChIKey: HNAVWOSKROEPOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.73, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1ccc2ccc(-c3cccc(O)c3)cc2n1
InChIKey: ONBWGZNKVDEPCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 235.29, ALogP 3.92, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1ccc2ccc(-c3cccc(OC(F)(F)F)c3)cc2n1
InChIKey: FMDVBRBKRPVXOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.28, ALogP 5.11, HBA 2, HBD 0, PSA 22.12, QED 0.66
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C(F)(F)F)c3)cc2n1
InChIKey: QOWZEBQBRAXSAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.28, ALogP 5.23, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C(N)=O)c3)cc2n1
InChIKey: SYZQSPBOLXSDGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.31, ALogP 3.31, HBA 2, HBD 1, PSA 55.98, QED 0.77
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3C#N)cc2n1
InChIKey: MUNVAMLSVBEAIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): COc1ccccc1-c1ccc2ccc(C)nc2c1
InChIKey: JLXDREZJLZGNTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc3ccc(C)nc3c2)cc1
InChIKey: NCNHXSMXZZAGHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 4.22, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1ccc2ccc(-c3ccc(C#N)cc3)cc2n1
InChIKey: XQWKMYLBQFMOAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): Cc1ccc2ccc(-c3cc(F)cc(C#N)c3)cc2n1
InChIKey: SDOLISUYGVMVBK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 262.29, ALogP 4.22, HBA 2, HBD 0, PSA 36.68, QED 0.66
Compound (SMILES): Cc1ccc2ccc(-c3cc(Cl)cc(C#N)c3)cc2n1
InChIKey: NJKOTXYVFGIDOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 278.74, ALogP 4.74, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): Cc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: FSRORMXGJWDWBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 258.32, ALogP 4.39, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): Cc1ccc2ccc(-c3cc(C#N)cc(C#N)c3)cc2n1
InChIKey: KVBFHKKSOXHZCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 269.31, ALogP 3.95, HBA 3, HBD 0, PSA 60.47, QED 0.67
Compound (SMILES): COCc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: VODJFWOLGVBSJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 288.35, ALogP 4.23, HBA 3, HBD 0, PSA 45.91, QED 0.72
Compound (SMILES): COc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: UYKOUDWFOWHINO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 274.32, ALogP 4.09, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): Cc1ccc2ccc(-c3cc(Br)cc(C#N)c3)cc2n1
InChIKey: UCLWCGCRIQDNMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 323.19, ALogP 4.84, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CCOc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: QGNKITVJGNCQSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 288.35, ALogP 4.48, HBA 3, HBD 0, PSA 45.91, QED 0.71
Compound (SMILES): Cc1ccc2ccc(-c3cncc(C#N)c3)cc2n1
InChIKey: AYJCNPHACWMDIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 245.28, ALogP 3.48, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): CCSc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: ZNGZHPPJIBPSQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 304.42, ALogP 5.19, HBA 3, HBD 0, PSA 36.68, QED 0.62
Compound (SMILES): Cc1ccc2ccc(-c3cc(C#N)cc(OC(F)(F)F)c3)cc2n1
InChIKey: SYLGTTMGEZBVJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 328.29, ALogP 4.98, HBA 3, HBD 0, PSA 45.91, QED 0.67
Compound (SMILES): COCCOc1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: PISCDHVNCKBABZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.38, ALogP 4.11, HBA 4, HBD 0, PSA 55.14, QED 0.66
Compound (SMILES): Cc1ccc2ccc(-c3cc(C#N)cc(OC(C)C)c3)cc2n1
InChIKey: NBSQDGOMFCLRNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.38, ALogP 4.87, HBA 3, HBD 0, PSA 45.91, QED 0.69
Compound (SMILES): Cc1ccc2ccc(-c3cc(O)cc(C#N)c3)cc2n1
InChIKey: DYISJDYQAJMMQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 260.3, ALogP 3.79, HBA 3, HBD 1, PSA 56.91, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1cc(C#N)cc(-c2ccc3ccc(C)nc3c2)c1
InChIKey: QVOSDMSTRXGGCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 336.42, ALogP 3.88, HBA 4, HBD 0, PSA 70.82, QED 0.73
Compound (SMILES): Cc1ccc2ccc(-c3cc(C#N)cc(OCC(C)C)c3)cc2n1
InChIKey: HPDNDHJWHRZLDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 316.4, ALogP 5.12, HBA 3, HBD 0, PSA 45.91, QED 0.67
Compound (SMILES): CSC[C@H](N)C(=O)O
InChIKey: IDIDJDIHTAOVLG-VKHMYHEASA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 135.19, ALogP -0.24, HBA 3, HBD 2, PSA 63.32, QED 0.56
Compound (SMILES): CC(C)(C)SC[C@H](N)C(=O)O
InChIKey: VADVRIAPCDFQJU-YFKPBYRVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 177.27, ALogP 0.93, HBA 3, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): N[C@@H](CSCC(=O)O)C(=O)O
InChIKey: GBFLZEXEOZUWRN-VKHMYHEASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 179.2, ALogP -0.78, HBA 4, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccccn3)[C@H]12
InChIKey: HBNXDCPQMGAYNJ-GDAPKGBISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 309.41, ALogP 4.02, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1cccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C=C3CCCC[C@H]32)n1
InChIKey: NAIJHJDLWOYCRK-MNRYLNLWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 323.44, ALogP 4.33, HBA 3, HBD 0, PSA 39.19, QED 0.6
Compound (SMILES): NCCSC[C@H](N)C(=O)O
InChIKey: GHSJKUNUIHUPDF-BYPYZUCNSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 164.23, ALogP -0.91, HBA 4, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccc(-c4ccccc4)cn3)[C@H]12
InChIKey: HGJDUWQLRUOYPW-RCKINGKLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 385.51, ALogP 5.69, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: SHOGZCIBPYFZRP-AWEZNQCLSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 assessed as inhibition ATP hydrolysis by ATPase assay
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 287.38, ALogP 2.92, HBA 3, HBD 2, PSA 63.32, QED 0.86
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: DLMYFMLKORXJPO-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His6-tagged human Eg5 basal ATPase activity
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.48, ALogP 4.12, HBA 3, HBD 2, PSA 63.32, QED 0.62