lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(OC)ccc21
InChIKey: IFCSDJGUXGRSFR-YTTGMZPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.63, ALogP 6.4, HBA 6, HBD 0, PSA 49.39, QED 0.36
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2ccccc21
InChIKey: YVAJBGGOMIUCAI-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1844 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.61, ALogP 6.47, HBA 5, HBD 1, PSA 51.16, QED 0.45
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21
InChIKey: OIQSBYJZYXZTOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)=NCC2
InChIKey: WGTCMJBJRPKENJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 267.33, ALogP 3.1, HBA 3, HBD 0, PSA 30.82, QED 0.86
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OFYZVZJXVRFMIW-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RBBNVYUJSNUMKA-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.52, ALogP 4.87, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CC(C)N(CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): CC(C)N(CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1)C(C)C
InChIKey: IBWJCHNKSFDWMJ-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of N-terminal histidine-tagged human full length JNK2-alpha-2 by radiometric filter binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: BPBTXNNZEZVAIO-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: OKLGGBGAMNAZTC-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of N-terminal histidine-tagged human full length JNK2-alpha-2 by radiometric filter binding assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCOCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: AXQBEPVIJABGNW-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 4.64, HBA 7, HBD 2, PSA 80.62, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CCSCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: PYORKCIXTGLRQL-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN1CCN(CCOc2ccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)cc2)CC1
InChIKey: MTMBGVPCVUHLQO-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OFYCPZYSYANJMI-LJAQVGFWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.52, ALogP 4.45, HBA 7, HBD 2, PSA 105.53, QED 0.5
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): O=C1CCC(=O)N1CCCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: BAQUULQYEAYXFF-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.55, ALogP 4.84, HBA 7, HBD 2, PSA 105.53, QED 0.36
Compound (SMILES): OCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: ZWJVWQRDPFBRFW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 4.3, HBA 6, HBD 3, PSA 88.38, QED 0.59
Compound (SMILES): OCCCOc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: DVEXRUSVKFNKTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 4.69, HBA 6, HBD 3, PSA 88.38, QED 0.51
Compound (SMILES): COC(=O)COc1ccc(C2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: JTNRUVDDTQIJPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.48, HBA 7, HBD 2, PSA 94.45, QED 0.57
Compound (SMILES): O=C(O)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-AREMUKBSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): O=C(O)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: RWWFDZJGSZMIEY-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-WJOKGBTCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1ccc(OCCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21
InChIKey: YLXFTHBZFPHABL-HKBQPEDESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.61, ALogP 6.18, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): Oc1ccc2c(c1)O[C@@H](c1cccc(OCCN3CCCCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: XGYIXXBEYYYIGU-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cccc([C@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-SSEXGKCCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): CN1CCN(CCOc2cccc([C@@H]3Oc4cc(O)ccc4C4=C3c3ccc(O)cc3OCC4)c2)CC1
InChIKey: YOSGIAVXRSUEKW-PMERELPUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.6, ALogP 4.55, HBA 7, HBD 2, PSA 74.63, QED 0.53
Compound (SMILES): Oc1ccc2c(c1)O[C@H](c1cccc(OCCN3CCSCC3)c1)C1=C2CCOc2cc(O)ccc21
InChIKey: IYLBPELTTFJGJQ-GDLZYMKVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.62, ALogP 5.35, HBA 7, HBD 2, PSA 71.39, QED 0.49
Compound (SMILES): CN(C)CCOc1ccc([C@H]2Oc3ccccc3C3=C2c2ccc(O)cc2OCC3)cc1
InChIKey: OWFHDXINKUZAPM-HHHXNRCGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human MCF7 cells assessed as 17-beta-estradiol-induced cell proliferation after 24 hrs by [14C]thymidine incorporation assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)S1
InChIKey: FGBDGNKVRNLYDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 437.63, ALogP 5.41, HBA 5, HBD 1, PSA 30.49, QED 0.45
Compound (SMILES): Clc1ccc2c(n1)O[C@@]13CC[C@@H]1NC[C@@H]23
InChIKey: CRXFCGUGNWJSEY-DKCNOQQISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK cell membranes after 4 hrs by liquid scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIKey: HKAVWQNLXOMWLR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.16, HBA 7, HBD 0, PSA 83.92, QED 0.76
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(F)c(Cl)c1
InChIKey: RITZJRAUYHPYLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccnc1
InChIKey: SVLJLEACLLUCRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccncc1
InChIKey: HDJCZKUMAPSZET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.4, ALogP 2.2, HBA 3, HBD 0, PSA 39.68, QED 0.85
Compound (SMILES): O=c1n(CCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHJBKBICPFYODT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.84, ALogP 3.17, HBA 4, HBD 0, PSA 30.17, QED 0.87
Compound (SMILES): O=S1(=O)N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: VRQBYXDBZXNLRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 357.91, ALogP 2.58, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): O=c1n(CCCN2CCCCCC2)ccn1-c1cccc(Cl)c1
InChIKey: RHSCKLKHJPKZNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.86, ALogP 3.56, HBA 4, HBD 0, PSA 30.17, QED 0.84
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)CC1
InChIKey: MSXGPWPTXORIBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CN1CCc2ccccc2Cc2c([nH]c3ccccc23)CC1
InChIKey: CYMMDQPIVHDAPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 290.41, ALogP 3.79, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: QSICSVCKHDCRGR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.35, ALogP 1.8, HBA 7, HBD 3, PSA 138.44, QED 0.71
Compound (SMILES): CC(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: QYBCKBVSSSDGAB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.38, ALogP 2.04, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: CJHXBFSJXDUJHP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: XRTCZMPGERZCKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.52, ALogP 3.99, HBA 6, HBD 1, PSA 58.18, QED 0.49
Compound (SMILES): COc1cccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: WNJWFQHRCYRXOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): COc1ccccc1CCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: YKCXYNCLHSMBJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.52, ALogP 4.53, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCCc1cc(-c2cccc(C(C)(C)C)c2)nc(C#N)n1
InChIKey: UFQYUTMOGQOOFL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1
InChIKey: ASFRYMKNZGDSTP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.4, ALogP 4.63, HBA 3, HBD 0, PSA 49.57, QED 0.83
Compound (SMILES): CCCc1cc(-c2cccc(S(C)(=O)=O)c2)nc(C#N)n1
InChIKey: UXVCQUAZYFJMPX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.37, ALogP 2.37, HBA 5, HBD 0, PSA 83.71, QED 0.87
Compound (SMILES): CCCc1cc(-c2cccc(C)c2)nc(C#N)n1
InChIKey: LWTLVKKUNGVFHE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.31, ALogP 3.28, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 293.8, ALogP 2.72, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCNC2)CCN1c1cccc(Cl)c1
InChIKey: FRYFTASOYSPSFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCNCC2)CCN1c1cccc(Cl)c1
InChIKey: GBXGGFJVHZPNGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.8, ALogP 2.58, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(C(F)(F)F)c1
InChIKey: AREYZFZATPKFNP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 327.35, ALogP 3.09, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccnc1
InChIKey: GDBWCGSXGHDTJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells assessed as inhibition of quinperol-induced [35S]GTPgamma binding by scintillation proximity affinity assay
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 260.34, ALogP 1.47, HBA 3, HBD 1, PSA 48.47, QED 0.89
Compound (SMILES): c1ccc(N2CCN(CC3CCCCN3)C2)cc1
InChIKey: HVBAGGJDXDXSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activity at 5HT2A receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12
InChIKey: VCIZMGNKKFEEHA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.34, ALogP 3.67, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cccc4[nH]cc(c34)C21
InChIKey: VAGUGVHWYBXLRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 3.63, HBA 1, HBD 1, PSA 19.03, QED 0.65
Compound (SMILES): c1ccc2c(c1)CCN1CCc3[nH]c4ccccc4c3C21
InChIKey: RKVOQFDZLRUOCJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): c1ccc2c(c1)CCN1CCc3cccc4[nH]cc(c34)C21
InChIKey: BOVIKQWJNPOZRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]radioligand from human recombinant dopamine D3 receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)C1
InChIKey: IIKPRPQRMUVZMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2L receptor expressed in HEK293 cells by microplate scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTSXERKGHGFELV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 389.5, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.58
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: ODHPQKBPZNUARX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: NNVMIQMBTAAZFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)O1
InChIKey: PEVLAFDVQRAQGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in human HeLa cells
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 421.56, ALogP 4.7, HBA 5, HBD 1, PSA 39.72, QED 0.51
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XGXDWBUGQKHTSH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 4.45, HBA 4, HBD 0, PSA 52.81, QED 0.78
Compound (SMILES): CCC(CC)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ZOCPXKXAOXQZSF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 376.43, ALogP 4.74, HBA 4, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: ADOJZMMSYUTJST-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: IC50 = 6457 nM (pChEMBL 5.190000057220459)
Descriptors: MW 362.4, ALogP 4.35, HBA 4, HBD 1, PSA 61.6, QED 0.8
Compound (SMILES): N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1
InChIKey: UTNIKRVBYGTXDR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.49, ALogP 4.2, HBA 4, HBD 0, PSA 52.81, QED 0.76
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)n2)ccc2[nH]ccc12
InChIKey: RDFXBYJUHGEYHA-VOTSOKGWSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: GZZVZWYVRPVSBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.64, ALogP 3.34, HBA 7, HBD 3, PSA 141.59, QED 0.41
Compound (SMILES): N#Cc1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIKey: ZBLLHXCRPWKVCY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 287.37, ALogP 0.9, HBA 7, HBD 2, PSA 89.76, QED 0.85
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ORHOSJNREFXVLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.57, ALogP 3.84, HBA 6, HBD 3, PSA 107.45, QED 0.45
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): Cc1cc(CN2CC(C(=O)O)C2)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PSYRPGKNBHSBJV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in human U20S cells assessed as receptor internalization by green fluorescent protein reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.61, ALogP 4.1, HBA 6, HBD 2, PSA 98.66, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QPXHKYIKGXEZLU-GDOIFUFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(N)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AAMSRIRJJDBNAA-ISIYWYIMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccc3C(=O)O)cc2)n1
InChIKey: AXHVEQQLKVIZLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 376.5, ALogP 5.54, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(C)(O)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDTPPOVBSGSQJY-HEYNYXLNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C(n3cnnc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GCUALAPXLAAJSL-UAWOKRSRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 542.46, ALogP 5.54, HBA 5, HBD 0, PSA 60.25, QED 0.4
Compound (SMILES): CCC(=O)N(C)C(C)(C)[C@H]1CCC[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNCc2cccc(C(C)C)c2)C1
InChIKey: LVGZIFOZGQDLRO-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-transfected with human APP assessed as inhibition of cellular release of Abeta 40 after 24 hrs
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 549.8, ALogP 5.44, HBA 4, HBD 3, PSA 81.67, QED 0.31
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCC3=O)C2)c1
InChIKey: ZTFBNTHPVBDCAM-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-transfected with human APP assessed as inhibition of cellular release of Abeta 40 after 24 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 547.78, ALogP 5.2, HBA 4, HBD 3, PSA 81.67, QED 0.34
Compound (SMILES): CC(C)c1cccc(CNC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCC[C@H](C(C)(C)N3CCCCC3=O)C2)c1
InChIKey: MFPZDLDVZIAMTN-ZLESDFJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-transfected with human APP assessed as inhibition of cellular release of Abeta 40 after 24 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 561.81, ALogP 5.59, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2cccc3ncc(-c4cc(OC)c(OC)c(OC)c4)nc23)cc1
InChIKey: LYSCAOWDVVWGQK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant GST tagged TYK2 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.53, ALogP 3.9, HBA 7, HBD 1, PSA 99.64, QED 0.44
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FLJZRDCJNZDTST-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 491.4, ALogP 5.07, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(N)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLDAIRMYZMDRZ-XIJQPKCWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.42, ALogP 5.04, HBA 3, HBD 1, PSA 55.56, QED 0.61
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)c(Br)cc12
InChIKey: RDPYDEGIIXRWPN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.24, ALogP 4.44, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)CC(C)(O)[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LHPGUSGDWUVDIS-XSLRDRNGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in the presence of 50 percent human serum
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 505.43, ALogP 5.46, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)c(F)c2)cn1
InChIKey: JCOKRGWZMBZKFO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Positive allosteric modulation of human muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.34, ALogP 2.96, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CCCCCCCOc1ccc(CC[C@](C)(N)COP(=O)(O)O)cc1
InChIKey: NMRLBSIYIBOLLJ-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 receptor expressed in CHO cells assessed as induction of [S35]GTPgammaS binding
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 373.43, ALogP 3.8, HBA 4, HBD 3, PSA 102.01, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)cn1
InChIKey: FZOKIVAOPLLMAV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: PAM Calcium Assay Dose-Response with M1. Measurement of intracellular Ca2+ using Fluo-4 dye in CHO-K1 cells stably transfected with rat M1 (Class of assay: confirmatory) [Related pubchem assays: 626 (Discovery of Novel Allosteric Modulators of the M1 Muscarinic Receptor: Agonist Primary Screen [Primary Screening])]
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 317.35, ALogP 2.82, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
InChIKey: PREQLWGLUIHGJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 331.78, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.72