lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(Cl)c1
InChIKey: ZSBXRUMZMZJCRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): Clc1cccc(C2=NCCc3ccccc32)c1
InChIKey: JIDXPKFIJYLMNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.72, ALogP 3.73, HBA 1, HBD 0, PSA 12.36, QED 0.72
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(F)c1)=NCC2
InChIKey: OOCXZXSRHKUOAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(F)c1
InChIKey: YYLOQKSTDHDLAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(F)cc1)=NCC2
InChIKey: AUPLHCATCBBVFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc(F)cc1
InChIKey: GEIOOMRKGSMHML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.74, ALogP 3.88, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Br)c1)=NCC2
InChIKey: IKGXHBGCVQTQBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.64, ALogP 4.5, HBA 2, HBD 0, PSA 21.59, QED 0.78
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.62, ALogP 6.42, HBA 6, HBD 2, PSA 71.39, QED 0.39
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1cccc(Br)c1
InChIKey: NLBDGEQENFDEJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.64, ALogP 4.5, HBA 2, HBD 0, PSA 21.59, QED 0.78
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc3ccccc3c1)=NCC2
InChIKey: ZXKUMSSEASFKPO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.81, ALogP 4.9, HBA 2, HBD 0, PSA 21.59, QED 0.66
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc2ccccc2c1
InChIKey: XWTKUJNOZRLLRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.81, ALogP 4.9, HBA 2, HBD 0, PSA 21.59, QED 0.66
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccc(Cl)c(Cl)c1)=NCC2
InChIKey: QLDFAHVPALXKAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccc(Cl)c(Cl)c1
InChIKey: PKGYSFSWUWIJMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.64, ALogP 5.05, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): COc1cc2c(cc1Cl)C(c1ccccc1)=NCC2
InChIKey: FZUVNKQQGUOJPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.75, ALogP 3.74, HBA 2, HBD 0, PSA 21.59, QED 0.82
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.55, ALogP 5.4, HBA 6, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): COc1cc2c(cc1Cl)CCN=C2c1ccccc1
InChIKey: LCJHNYJXBBYZIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.75, ALogP 3.74, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1)=NCC2
InChIKey: FRZUSJCWOONEQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.19, ALogP 4.4, HBA 2, HBD 0, PSA 21.59, QED 0.81
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(C)c1)=NCC2
InChIKey: RXAISPDILWRCME-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.77, ALogP 4.05, HBA 2, HBD 0, PSA 21.59, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(c1cccc(Cl)c1F)=NCC2
InChIKey: CBQQSSIKINIQJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.18, ALogP 4.53, HBA 2, HBD 0, PSA 21.59, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)C(Cc1ccccc1)=NCC2
InChIKey: QJVRXBBYOXGLKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 285.77, ALogP 3.94, HBA 2, HBD 0, PSA 21.59, QED 0.84
Compound (SMILES): CCC1=NCCc2cc(OC)c(Cl)cc21
InChIKey: PMRDGUOYVKCWKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of N-terminal GST-tagged p38alpha expressed in Escherichia coli by fluorescence anisotropy
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.7, ALogP 3.1, HBA 2, HBD 0, PSA 21.59, QED 0.76
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 40.97 nM (pChEMBL 7.389999866485596)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.46, ALogP 4.78, HBA 6, HBD 3, PSA 105.45, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCSCC2)cc1
InChIKey: MNINCXVLMHUFSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.41, ALogP 1.38, HBA 4, HBD 1, PSA 66.48, QED 0.92
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 485.58, ALogP 5.79, HBA 6, HBD 2, PSA 71.39, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1
InChIKey: XTMWVOYEFHWDDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 284.31, ALogP 2.33, HBA 5, HBD 1, PSA 85.34, QED 0.86
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Displacement of radiolabeled estrogen from estrogen receptor alpha by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 5, HBD 1, PSA 51.16, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccccc1
InChIKey: DBEOMZGGGVXFHZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 294.35, ALogP 3.14, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: HPFBLDVLKFCLND-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 69710 nM (pChEMBL 4.159999847412109)
Descriptors: MW 324.38, ALogP 3.15, HBA 5, HBD 1, PSA 85.34, QED 0.9
Compound (SMILES): COc1ccccc1OCCNCC1CSC(c2ccccc2)(c2ccccc2)S1
InChIKey: FGBDGNKVRNLYDB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
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; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat alpha3beta4 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): Clc1ccc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
InChIKey: TVSNVPGPFGAKPT-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA as radioligand
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(CCCN2CCCCC2)c1=O
InChIKey: HKAVWQNLXOMWLR-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 100 nM (pChEMBL 7)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.86, ALogP 3.56, HBA 4, HBD 0, PSA 30.17, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3)[nH]2)cc1
InChIKey: ANHWCAHXALYTNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.46, ALogP 5.15, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCc3ccccc3)[nH]2)cc1
InChIKey: MJMKUTBRKAYLMA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 396.49, ALogP 5.35, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): COc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: GGCIRWSFNZPXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 412.49, ALogP 5.16, HBA 3, HBD 2, PSA 75.21, QED 0.42
Compound (SMILES): N#Cc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IYQZXDNMDLWUPP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): CN1CCc2ccccc2Cc2c[nH]c3cccc(c23)CC1
InChIKey: MSXGPWPTXORIBR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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: 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 = 150 nM (pChEMBL 6.820000171661377)
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
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q80Z39
Assay: Agonist activity at rat GPR109A receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 386.41, ALogP 2.43, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): O=C(O)C1=C(NC(=O)C2(Cc3nc(-c4ccc(O)cn4)no3)CC2)CCCC1
InChIKey: UNHFVKSTAUXQPS-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 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 384.39, ALogP 2.19, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: XRTCZMPGERZCKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
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: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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 S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 237.31, ALogP 3.28, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(-c2cccc(C#N)c2)nc(C#N)n1
InChIKey: NLJPAHSZKMGUDW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 248.29, ALogP 2.84, HBA 4, HBD 0, PSA 73.36, QED 0.84
Compound (SMILES): CCCc1cc(-c2ccc(C)c(C)c2)nc(C#N)n1
InChIKey: DQIASLCZULZUNM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.33, ALogP 3.58, HBA 3, HBD 0, PSA 49.57, QED 0.84
Compound (SMILES): CCCc1cc(C2CCCCCC2)nc(C#N)n1
InChIKey: UOAUUFFKQMFGTJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 243.35, ALogP 3.74, HBA 3, HBD 0, PSA 49.57, QED 0.76
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: UBBWGPMMVOSPDJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.44, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(C)CC3)cc2)ccc2[nH]ccc12
InChIKey: UJYYVUFESIJSEY-BQYQJAHWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12
InChIKey: JMBOYLIMLIXSDW-VOTSOKGWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 462.6, ALogP 5.4, HBA 5, HBD 2, PSA 70.98, QED 0.4
Compound (SMILES): O=C1N(CC2CCCCN2)CCN1c1cccc(Cl)c1
InChIKey: HVSRNYNPOUFDNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with 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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.37, ALogP 1.91, HBA 3, HBD 1, PSA 18.51, QED 0.88
Compound (SMILES): O=C(O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12
InChIKey: MPRAWMBLBDQDOC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.67, ALogP 2.02, HBA 3, HBD 3, PSA 95.08, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12
InChIKey: VCIZMGNKKFEEHA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 295.34, ALogP 3.67, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): N#Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: RCCBJHSSJMJYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.47, ALogP 5.02, HBA 3, HBD 2, PSA 89.77, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1cnc(CCc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: LVVUIDVZHWGUNJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1cccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)c1
InChIKey: SUILXSKDXYZNDK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3)[nH]2)cc1
InChIKey: CQHOCTZCLLUZPI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonistic activity at mouse BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1cc(COC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: KWOISCWHVUWIQV-PIIWDFAUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 543.66, ALogP 3.16, HBA 6, HBD 3, PSA 121.96, QED 0.32
Compound (SMILES): c1ccc2c(c1)CCN1Cc3cccc4[nH]cc(c34)C21
InChIKey: VAGUGVHWYBXLRK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO 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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]radioligand from human recombinant dopamine D4.4 receptor expressed in CHO 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): O=C(O)C1=C(NC(=O)C2(Cc3nc(-c4ccc(O)cn4)no3)CCC2)CCCC1
InChIKey: OXJBHWIYUACCSQ-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 398.42, ALogP 2.58, HBA 7, HBD 3, PSA 138.44, QED 0.67
Compound (SMILES): O=C(O)C1=C(NC(=O)C(O)Cc2nc(-c3ccc(O)cn3)no2)CCCC1
InChIKey: CZFNZXDSUAWMJO-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.35, ALogP 0.77, HBA 8, HBD 4, PSA 158.67, QED 0.57
Compound (SMILES): CC(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: KSENNMCETJAXHC-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.38, ALogP 2.36, HBA 7, HBD 3, PSA 138.44, QED 0.7
Compound (SMILES): CC(C)(CC(=O)NC1=C(C(=O)O)CCCC1)c1nc(-c2ccc(O)cn2)no1
InChIKey: HCDVHIWBTBWYFA-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 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 386.41, ALogP 2.53, HBA 7, HBD 3, PSA 138.44, QED 0.69
Compound (SMILES): O=C(O)C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc(O)cn3)no2)CCCC1
InChIKey: PSKPOJIUOVATKK-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.31, ALogP 2.59, HBA 7, HBD 3, PSA 138.44, QED 0.59
Compound (SMILES): Cc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: GTSXERKGHGFELV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 421.56, ALogP 4.7, HBA 5, HBD 1, PSA 39.72, QED 0.51
Compound (SMILES): CCCc1cc(C2CCCCCCC2)nc(C#N)n1
InChIKey: AWOXPJKLDJGFMS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 257.38, ALogP 4.13, HBA 3, HBD 0, PSA 49.57, QED 0.82
Compound (SMILES): CCCc1cc(C2CCCCC2)nc(C#N)n1
InChIKey: WGTHPYHNMKDPLN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.33, ALogP 3.35, HBA 3, HBD 0, PSA 49.57, QED 0.8