lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(#Cc1ccc2c(n1)OCCN2)c1ccccc1
InChIKey: YNDZEMICBJAWPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.27, ALogP 2.29, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): CC(=O)N1CCOc2nc(C#Cc3ccccc3)ccc21
InChIKey: ZQKDRKYFMGXQPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 278.31, ALogP 2.23, HBA 3, HBD 0, PSA 42.43, QED 0.69
Compound (SMILES): CC(=O)N1CCOc2nc(OCc3ccccc3)ccc21
InChIKey: PBUFKKDWSHXPKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: OTBSGUYCPXCRBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(OCc3cccc(F)c3)ccc21
InChIKey: BITVMUKEYJGEDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): N#Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1
InChIKey: YPKWTHRFOIWXKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 279.29, ALogP 3.1, HBA 4, HBD 0, PSA 59.32, QED 0.87
Compound (SMILES): Cc1cccc(COc2ccc3c(c2)OCCC3=O)c1
InChIKey: DWCHXBLBFRYLBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 268.31, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(F)cc3)ccc21
InChIKey: NQSKQOBQOSSMQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 272.27, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): O=C1CCOc2cc(COc3ccccc3)ccc21
InChIKey: LOURISIOISPYCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 254.28, ALogP 3.23, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C(Oc1ccc2c(c1)OCCC2=O)c1ccccc1
InChIKey: NBOAWMUWUXJPTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 268.27, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): O=C1CCOc2nc(C#CC3CCCC3)ccc21
InChIKey: XIWPULFTGOZCOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 241.29, ALogP 2.59, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): O=C1CCOc2nc(C#CC3CCCCC3)ccc21
InChIKey: UIKBGXQYPASMTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 255.32, ALogP 2.98, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): O=C1CCOc2nc(/C=C/c3ccccc3)ccc21
InChIKey: SCGMBYSQQNHWDV-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.28, ALogP 3.22, HBA 3, HBD 0, PSA 39.19, QED 0.82
Compound (SMILES): O=C1CCOc2nc(CCc3ccccc3)ccc21
InChIKey: JDIGFOXOLFCZMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 253.3, ALogP 2.83, HBA 3, HBD 0, PSA 39.19, QED 0.84
Compound (SMILES): O=C1CCOc2nc(OCc3ccccc3)ccc21
InChIKey: FEUUEDWGFHWSKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 255.27, ALogP 2.63, HBA 4, HBD 0, PSA 48.42, QED 0.85
Compound (SMILES): O=C1CCOc2nc(COc3ccccc3)ccc21
InChIKey: RDTNMKBRGQQHLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 255.27, ALogP 2.63, HBA 4, HBD 0, PSA 48.42, QED 0.85
Compound (SMILES): c1ccc(OCc2cnc3c(c2)OCCN3)cc1
InChIKey: GMBFLYCSKIZGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 242.28, ALogP 2.46, HBA 4, HBD 1, PSA 43.38, QED 0.9
Compound (SMILES): CN1CCOc2cc(OC(=O)c3ccccc3)cnc21
InChIKey: DTNUUARSOITKQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 270.29, ALogP 2.13, HBA 5, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): CN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: XAGOQHLVLYAAMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 256.3, ALogP 2.49, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): CCN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: BNPYZSLINHTRBZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 270.33, ALogP 2.88, HBA 4, HBD 0, PSA 34.59, QED 0.86
Compound (SMILES): COCCN1CCOc2cc(COc3ccccc3)cnc21
InChIKey: PAFVVVJOWYXHTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.36, ALogP 2.51, HBA 5, HBD 0, PSA 43.82, QED 0.82
Compound (SMILES): COC(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: CVFJZQMCHKSCEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.31, ALogP 2.63, HBA 5, HBD 0, PSA 60.89, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: CAQVASBHJSOHTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.37, ALogP 1.82, HBA 5, HBD 0, PSA 68.73, QED 0.86
Compound (SMILES): CC(=O)N1CCOc2cc(COc3ccccc3)cnc21
InChIKey: GYGTYEDMBXHWDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 284.31, ALogP 2.41, HBA 4, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): CN1CCOc2cc(/C=C/c3ccccc3)cnc21
InChIKey: SOAUMAWBZBMEON-BQYQJAHWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 252.32, ALogP 3.08, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): CN1CCOc2cc(COC3CCCCC3)cnc21
InChIKey: WCXABTLZPMLWGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in human HEK293 cells assessed as potentiation of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 262.35, ALogP 2.76, HBA 4, HBD 0, PSA 34.59, QED 0.84
Compound (SMILES): Cn1c(-c2ccccc2)cc(-c2ccncn2)cc1=O
InChIKey: LVCNOQZTTKRVAC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 894 nM (pChEMBL 6.048999786376953)
Descriptors: MW 263.3, ALogP 2.51, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CCN(CC)c1cc(-c2ccncn2)cc(=O)n1C
InChIKey: YDSLUUMLFXCJOX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.32, ALogP 1.69, HBA 5, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): Cn1c(N2CCCCC2)cc(-c2ccncn2)cc1=O
InChIKey: CJXGLFGPTQWYLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.34, ALogP 1.83, HBA 5, HBD 0, PSA 51.02, QED 0.84
Compound (SMILES): Cn1c(N2CCOCC2)cc(-c2ccncn2)cc1=O
InChIKey: YQLLEUGSUHENGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 272.31, ALogP 0.68, HBA 6, HBD 0, PSA 60.25, QED 0.8
Compound (SMILES): Cn1c(NCCc2ccccc2)cc(-c2ccncn2)cc1=O
InChIKey: WHMSCMGRRJBNQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 592 nM (pChEMBL 6.228000164031982)
Descriptors: MW 306.37, ALogP 2.5, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): COc1ccccc1CCNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: RNZXDYVIMRSPDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1cccc(CCNc2cc(-c3ccncn3)cc(=O)n2C)c1
InChIKey: SQCLECRMBNUOAP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 401 nM (pChEMBL 6.396999835968018)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1ccc(CCNc2cc(-c3ccncn3)cc(=O)n2C)cc1
InChIKey: PBYDAZUKTKCDNK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 731 nM (pChEMBL 6.136000156402588)
Descriptors: MW 336.4, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: DCTKZFRGADBNBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 252 nM (pChEMBL 6.598999977111816)
Descriptors: MW 322.37, ALogP 2.46, HBA 6, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): COc1ccccc1CCCNc1cc(-c2ccncn2)cc(=O)n1C
InChIKey: VIYPKFOGJKIWRU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 > 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 350.42, ALogP 2.9, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): COc1ccccc1CCN(C)c1cc(-c2ccncn2)cc(=O)n1C
InChIKey: LRZMPHALOHIFQT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.42, ALogP 2.53, HBA 6, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): COc1ccccc1C1CCCN(c2cc(-c3ccncn3)cc(=O)n2C)C1
InChIKey: SYOKYNYBZSTAIK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 376.46, ALogP 3.23, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): COc1ccccc1C1CCN(c2cc(-c3ccncn3)cc(=O)n2C)CC1
InChIKey: GQTHOMGSRAXQSR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 376.46, ALogP 3.23, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): Cn1c(N2CCC(O)(c3ccccc3)CC2)cc(-c2ccncn2)cc1=O
InChIKey: QSFDPDHOXHFOJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 362.43, ALogP 2.33, HBA 6, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): COc1ccccc1[C@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: UXIBAVJUVOXYPB-LJQANCHMSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 378.43, ALogP 2.43, HBA 7, HBD 0, PSA 69.48, QED 0.69
Compound (SMILES): COc1ccccc1[C@@H]1CN(c2cc(-c3ccncn3)cc(=O)n2C)CCO1
InChIKey: UXIBAVJUVOXYPB-IBGZPJMESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.43, ALogP 2.43, HBA 7, HBD 0, PSA 69.48, QED 0.69
Compound (SMILES): Cn1c(N2CCCC(c3ccccc3)C2)cc(-c2ccncn2)cc1=O
InChIKey: NHOFDLRPFQRUEJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta expressed in baculovirus infected SF9 cells after 60 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 346.43, ALogP 3.23, HBA 5, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1cccnc1CN(CCCCN)C1CCCc2cccnc21
InChIKey: DYIVWDFUVRUDQO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Cc1ccnc(CN(CCCCN)C2CCCc3cccnc32)c1
InChIKey: AOYOMCFAVFSUJS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Cc1ccc(CN(CCCCN)C2CCCc3cccnc32)nc1
InChIKey: OPYUKWLQFVZBTO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Cc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1
InChIKey: DYNCUXHVLGCFAT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.47, ALogP 3.4, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): Cc1cc(C)nc(CN(CCCCN)C2CCCc3cccnc32)c1
InChIKey: YFAGKMFPCCCDTH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): Cc1cnc(CN(CCCCN)C2CCCc3cccnc32)c(C)c1
InChIKey: RWOKPEBGBZGDQJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 338.5, ALogP 3.71, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): NCCCCN(Cc1cccc(N)n1)C1CCCc2cccnc21
InChIKey: CNYCEOXPILIJJN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 325.46, ALogP 2.68, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): COCc1cccc(CN(CCCCN)C2CCCc3cccnc32)n1
InChIKey: OCIHURYPYFZKKV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 1621 nM (pChEMBL 5.789999961853027)
Descriptors: MW 354.5, ALogP 3.24, HBA 5, HBD 1, PSA 64.27, QED 0.7
Compound (SMILES): NCCCCN(Cc1ncccc1O)C1CCCc2cccnc21
InChIKey: GERGOAXTCRQJLH-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.44, ALogP 2.8, HBA 5, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): NCCCCN(Cc1ncccc1N)C1CCCc2cccnc21
InChIKey: MSZYGLCHDDNCLO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 325.46, ALogP 2.68, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CC(C)c1cccnc1CN(CCCCN)C1CCCc2cccnc21
InChIKey: BJSHYURXVFLUKD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.53, ALogP 4.22, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): NCCCCN(Cc1ncccc1CO)C1CCCc2cccnc21
InChIKey: MQCSNBRPBJWQDO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 340.47, ALogP 2.59, HBA 5, HBD 2, PSA 75.27, QED 0.72
Compound (SMILES): NCCCCN(Cc1ncccc1Cl)C1CCCc2cccnc21
InChIKey: FOWXMKVMFNLPCV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium signaling
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.89, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.78
Compound (SMILES): CN1CCc2nc(C(=O)Nc3ccccc3CC(=O)Nc3ccc(Cl)cn3)sc2C1
InChIKey: CCJLFCBFSXJDJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.94, ALogP 3.61, HBA 6, HBD 2, PSA 87.22, QED 0.63
Compound (SMILES): CN1CCc2nc(NC(=O)c3ccccc3CNC(=O)c3ccc(Cl)s3)sc2C1
InChIKey: GHMFNPSSMBKZBT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.99, ALogP 4.03, HBA 6, HBD 2, PSA 74.33, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1CNC(=O)c1ccc(Cl)s1)c1ccc(N2CCOCC2=O)cc1
InChIKey: XIFQHIVQDNXIIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 469.95, ALogP 3.95, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1C(=O)Nc1ccc(N2CCOCC2=O)cc1)c1ccc(Cl)s1
InChIKey: ZWNLIYVZQONFMA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.95, ALogP 3.95, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): CC(C)N1CCC(C(=O)Nc2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIKey: QHJIFSSCZQQNKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 419.98, ALogP 4.39, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CC(C)N1CCC(NC(=O)c2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIKey: QJLGNAOPOSVVSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by S2222 chromogenic substrate assay by chromogenic assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 419.98, ALogP 3.93, HBA 4, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COc1ccc2cc([C@](O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: FJJLMFGGWNDUMR-SFHVURJKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.37, ALogP 3.46, HBA 3, HBD 2, PSA 58.14, QED 0.77
Compound (SMILES): CC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: HVVULDASPWETLY-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.38, ALogP 3.66, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: AXNQQSNSHKSLDU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.4, ALogP 3.41, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: UARNBGAVALRVSI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.41, ALogP 3.21, HBA 3, HBD 4, PSA 90.04, QED 0.59
Compound (SMILES): COC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: RRHVEQWMOKQMRJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 324.38, ALogP 3.24, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): CC(C)C(O)(c1ccc2cc(C(N)=O)ccc2c1)c1c[nH]cn1
InChIKey: TYNRBNIVUWDJAR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.37, ALogP 2.55, HBA 3, HBD 3, PSA 92, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XEYZCKZMDNQROP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of Sprague-Dawley rat testicular microsomal CYP17A1 using [1,2-3H]-17a-hydroxyprogesterone as substrate after 15 mins by TLC analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 323.4, ALogP 2.81, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: JYTGSYXSDJJCCR-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.42, ALogP 3.2, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: GICBPQGKGLLFIN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1
InChIKey: XVSPNIQMNAPNKK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.45, ALogP 3.59, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1Cl
InChIKey: APPKRPXUNINZJS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 357.84, ALogP 3.47, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CNC(=O)c1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1C
InChIKey: AMRRJPLOMQHTQO-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CNC(=O)c1cc2ccc(C(O)(c3c[nH]cn3)C(C)C)cc2cc1C
InChIKey: OQFYRLCZKWVBHL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.42, ALogP 3.12, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)NC3)c1c[nH]cn1
InChIKey: JJPKQUVDOTUNRO-UHFFFAOYSA-N
Target: Cytochrome P450c11B3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64546
Assay: Inhibition of 11-hydroxylase activity in Sprague-Dawley rat adrenal gland
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CNC3=O)c1c[nH]cn1
InChIKey: RTMHSNZDMYWGTC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.38, ALogP 2.7, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CC(C)C(O)(c1ccc2cc3c(cc2c1)CN(C)C3=O)c1c[nH]cn1
InChIKey: LQWYAFZMARIARA-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-FQEVSTJZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of 17,20 lyase activity in human
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): CC(C)[C@@](O)(c1ccc2c3c(ccc2c1)C(=O)N(C)C3)c1c[nH]cn1
InChIKey: UCYQUZAJMGMKEU-HXUWFJFHSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20 lyase activity in Sprague-Dawley rat testicular microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.41, ALogP 3.04, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): O=C(c1ccccc1)c1nccc2c1[nH]c1ccccc12
InChIKey: ZVQHFEFCMIBJJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by spectrophotometric analysis based Ellman's assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.31, ALogP 3.95, HBA 2, HBD 1, PSA 45.75, QED 0.56
Compound (SMILES): CC(=O)c1nccc2c1[nH]c1ccccc12
InChIKey: NXZSUJKPVSDFNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): CC[C@H](NC(=O)c1c(SC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ROBSVNZXWBOPDL-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.56, ALogP 6.5, HBA 3, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BQWCXAMITVBWIR-FEAGIOCNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.56, ALogP 5.52, HBA 3, HBD 1, PSA 65.05, QED 0.41
Compound (SMILES): CC[C@H](NC(=O)c1c([S@+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BQWCXAMITVBWIR-BGOLNKOXSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 428.56, ALogP 5.52, HBA 3, HBD 1, PSA 65.05, QED 0.41
Compound (SMILES): CC[C@H](NC(=O)c1c(S(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XUXIBWRIMCCUMW-NRFANRHFSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.56, ALogP 5.19, HBA 4, HBD 1, PSA 76.13, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c(CSC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: HQGZCOAAOJFXDQ-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 426.59, ALogP 6.65, HBA 3, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)c1c(C[S@@+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: PWWDZABEDRJKJU-JPQMRUPTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 442.58, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)c1c(C[S@+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: PWWDZABEDRJKJU-UDNBHOFDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 442.58, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)c1c(CS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GIUSAYWKRZPTAQ-QHCPKHFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.58, ALogP 5.33, HBA 4, HBD 1, PSA 76.13, QED 0.41
Compound (SMILES): CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UDAXFGZXXKOVGN-PPVAYSNCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 456.61, ALogP 5.7, HBA 3, HBD 1, PSA 65.05, QED 0.35
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2F)nc2ccccc12)c1ccccc1
InChIKey: OAYRJQVIMQZHAA-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 446.55, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cccc(F)c2)nc2ccccc12)c1ccccc1
InChIKey: NPKZRAKVLIOXGJ-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.55, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccc(F)cc2)nc2ccccc12)c1ccccc1
InChIKey: IOYHGYBXRSVPKS-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.55, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cccs2)nc2ccccc12)c1ccccc1
InChIKey: VATQOVACVWBCQL-RZQQEOIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 434.59, ALogP 5.58, HBA 4, HBD 1, PSA 65.05, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccsc2)nc2ccccc12)c1ccccc1
InChIKey: MYIZPPSONMKYOD-QUZMYUOTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.59, ALogP 5.58, HBA 4, HBD 1, PSA 65.05, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccn2)nc2ccccc12)c1ccccc1
InChIKey: ZEHYDXFZAZLFHK-LRECHQAASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 429.55, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cccnc2)nc2ccccc12)c1ccccc1
InChIKey: MKFSSKJKRULPEC-MFYZJFEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 429.55, ALogP 4.92, HBA 4, HBD 1, PSA 77.94, QED 0.44
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cscn2)nc2ccccc12)c1ccccc1
InChIKey: XFWYDPLHKGMOKG-ZRYJOUNDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.57, ALogP 4.98, HBA 5, HBD 1, PSA 77.94, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cncs2)nc2ccccc12)c1ccccc1
InChIKey: DBPMHJFMDAHVQT-ZRYJOUNDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 435.57, ALogP 4.98, HBA 5, HBD 1, PSA 77.94, QED 0.43
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2cc[nH]n2)nc2ccccc12)c1ccccc1
InChIKey: FNHAPQPIDKBLEM-ZRYJOUNDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.52, ALogP 4.24, HBA 4, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c([S+]([O-])CC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: XVTICRLZOUARHF-LCUARMQBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 442.58, ALogP 5.91, HBA 3, HBD 1, PSA 65.05, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: VWQIGNRYSHYIOH-SBYCOZGSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.61, ALogP 6.3, HBA 3, HBD 1, PSA 65.05, QED 0.33
Compound (SMILES): CC[C@H](NC(=O)c1c([S+]([O-])CC(=O)N(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: VWXARBOUAOHYNT-IRUXJXNPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.64, ALogP 4.98, HBA 4, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: GLZIAHGQHCQKEZ-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 446.55, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2c(C)cccc12)c1ccccc1
InChIKey: HKSOZNAIPYOXQZ-LCUARMQBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.58, ALogP 5.83, HBA 3, HBD 1, PSA 65.05, QED 0.38
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(F)ccc12)c1ccccc1
InChIKey: ODKOWENRVMPUNY-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.55, ALogP 5.66, HBA 3, HBD 1, PSA 65.05, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)c1c([S+](C)[O-])c(-c2ccccc2)nc2cc(Cl)ccc12)c1ccccc1
InChIKey: OFJZDPNJBBFIDI-GIFGLUKTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 463, ALogP 6.17, HBA 3, HBD 1, PSA 65.05, QED 0.35
Compound (SMILES): CCOc1ccc2c(C(=O)N[C@@H](CC)c3ccccc3)c([S+](C)[O-])c(-c3ccccc3)nc2c1
InChIKey: YLWXWCGVLCGQKX-SKBWGGTPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of senktide-induced calcium flux by FLIPR assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 472.61, ALogP 5.92, HBA 4, HBD 1, PSA 74.28, QED 0.32