lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: DTNSCIGPDCWJEP-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 557.66, ALogP 7.46, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(/C=C/c2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: NGMXMVOLCRPNIG-OBGWFSINSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 574.12, ALogP 7.98, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: RBFAZZXBOAKXHR-FLIBITNWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 His6-tagged integrase assessed as inhibition of interaction with recombinant flag-tagged LEDGF/p75 incubated for 30 mins prior to substrate addition measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP 2.37, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCC(c5ccccc5)CC4)cc3C2=O)cc1
InChIKey: LFWRLICXQATICR-ACPRRRJJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 598.83, ALogP 8.57, HBA 4, HBD 0, PSA 32.78, QED 0.11
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: GBLQNGDWYYUAAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 336.35, ALogP 1.69, HBA 5, HBD 0, PSA 79.58, QED 0.47
Compound (SMILES): O=C(C#Cc1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: VNVSYPPNINVFFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 335.36, ALogP 2.3, HBA 4, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): C=Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)C#Cc3ccccc3)CC2)n1
InChIKey: VXFCYUAFWNPAHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulatory activity at human cloned mGluR5 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.39, ALogP 2.33, HBA 5, HBD 0, PSA 79.58, QED 0.48
Compound (SMILES): O=C(c1cnc2ccccc2n1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: OGJDPWUWMJHCLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.37, ALogP 1.9, HBA 7, HBD 0, PSA 105.36, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: CEYJFLYLTZLCLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 receptor in Sprague-Dawley rat forebrain membrane after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 388.43, ALogP 3.62, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)c3cccc(-c4ccccc4)c3)CC2)n1
InChIKey: UWYHWNJXCVWKRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 3.93, HBA 5, HBD 0, PSA 79.58, QED 0.49
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIKey: JYISLSJPMUEIFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.43, ALogP 3.62, HBA 5, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCN(CC#Cc2ccccc2)CC1
InChIKey: LJYNSIUTUVNOQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.37, ALogP 2.16, HBA 5, HBD 0, PSA 62.51, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccc2)CC1
InChIKey: YATZGLPZEVHKJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 319.36, ALogP 3.57, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: YFKGKOJKLVSGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 320.35, ALogP 2.96, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3)CC2)n1
InChIKey: PGDZTLDIKMARHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 288.39, ALogP 3.97, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: GTADKUQSONAGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZBOXIAVGEVOBKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: NTDNSTJWFZRSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): N#Cc1cc(Cl)cc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: WJXUZADENOKCTO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.82, ALogP 4.09, HBA 5, HBD 0, PSA 83.06, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(N2CCC(=CC#Cc3ccc(C#N)cn3)CC2)n1
InChIKey: XTUFFCCFMSPHIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 359.39, ALogP 3.14, HBA 6, HBD 0, PSA 95.95, QED 0.46
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncc(-c4ccccc4)cc3C#N)CC2)n1
InChIKey: RLYBUNYSHBYSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 390.49, ALogP 4.9, HBA 4, HBD 0, PSA 52.81, QED 0.58
Compound (SMILES): Cc1cnc(N2CCC/C(=C\C#Cc3cccc(C)n3)C2)c([N+](=O)[O-])c1
InChIKey: OTCIZTDNRWBZJS-REZTVBANSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human cloned mGluR5 receptor expressed in CHO-T-Rex cells after 60 mins by liquid scintillation spectrometry
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1cccc(C#C/C=C2/CCCN(c3nc(C)ccc3[N+](=O)[O-])C2)n1
InChIKey: NQDVPJBFJIXQOL-IDUWFGFVSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.41, ALogP 3.58, HBA 5, HBD 0, PSA 72.16, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: NDHNPJAOYJVUSM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 544.05, ALogP 6.42, HBA 4, HBD 2, PSA 88.76, QED 0.18
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: XNFPKWJBSFIUNB-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 558.07, ALogP 6.81, HBA 4, HBD 2, PSA 88.76, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CC(=O)O)c23)cc1
InChIKey: HMRYVKBVRIXMOC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: VWQZNSNDHXIKHH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 558.07, ALogP 6.81, HBA 4, HBD 2, PSA 88.76, QED 0.16
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: YNAKCKVBIRBVSO-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCC(=O)O)c23)cc1
InChIKey: FXHVWKSLLGLWNF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: IYOMUMGOCXYDNW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 572.1, ALogP 7.2, HBA 4, HBD 2, PSA 88.76, QED 0.14
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: NNXQWWHDHOWWDX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: FHIWKHKLAOPBDE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: DKHWMPGXVSFESM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 586.13, ALogP 7.6, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: BFFACUFNGPXFFL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 600.16, ALogP 7.99, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCCC(=O)O)c23)cc1
InChIKey: RTFGIFVDEZMXFW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.18, ALogP 8.38, HBA 4, HBD 2, PSA 88.76, QED 0.1
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AWYSEGZBFYYQQL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2cc(F)cc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: ADVWQSAFRXRCRX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(Cl)cccc1CCCCOc1ccc(C#Cc2c(F)ccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: JGQFAHBWKGZBIA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 618.15, ALogP 8.12, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): Cc1c(CCCC(=O)O)c2cccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HUIIHFBKBWWWJM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 623.64, ALogP 7.58, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(CCCC(=O)O)c2c(F)ccc(C#Cc3ccc(OCCCCc4c(F)cc(F)c(F)c4F)cc3)c2n1CCCC(=O)O
InChIKey: HOXJOAWSVADHMC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 641.63, ALogP 7.72, HBA 4, HBD 2, PSA 88.76, QED 0.05
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2cccc3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: AGUZWUNQAJUHQG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 583.7, ALogP 7.47, HBA 4, HBD 2, PSA 88.76, QED 0.12
Compound (SMILES): Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1
InChIKey: SILHYVDKGHXGBL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 expressed in HEK293 cells assessed as inhibition of LTD4-induced calcium mobilization preincubated for 30 mins prior to LTD4 addition measured after 1 hr by Fura 2-AM dye-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 601.69, ALogP 7.61, HBA 4, HBD 2, PSA 88.76, QED 0.11
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: RRYFTJVIXONIOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 438.58, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: KRUWNGHFXJBYSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 454.57, ALogP 3.69, HBA 5, HBD 2, PSA 68.7, QED 0.45
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: AENWLGXTORARIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.99, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: BYXLAWSTXWDXIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 468.99, ALogP 3.2, HBA 6, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1
InChIKey: OLJONOSWRLTMOI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 475.4, ALogP 5.01, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccc(F)cc2c1
InChIKey: GSIBLYYMECNRRS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 491.39, ALogP 3.98, HBA 5, HBD 2, PSA 68.7, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: MJTGBGFLMDUFKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.392 nM (pChEMBL 9.40999984741211)
Descriptors: MW 440.98, ALogP 4.16, HBA 4, HBD 2, PSA 60.6, QED 0.52
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: QPTXJMAVTQKNGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.907 nM (pChEMBL 9.039999961853027)
Descriptors: MW 441.96, ALogP 4.43, HBA 5, HBD 1, PSA 57.95, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
InChIKey: PVDOYAVBGNHRBV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.118 nM (pChEMBL 9.930000305175781)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCCCN3CCN(c4cccc5ccccc45)CC3)cc2c1
InChIKey: CGCDEESEQCYCIB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.173 nM (pChEMBL 9.760000228881836)
Descriptors: MW 456.59, ALogP 4.66, HBA 4, HBD 2, PSA 60.6, QED 0.38
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2o1
InChIKey: RDRRNTYOUDJHNF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.244 nM (pChEMBL 9.609999656677246)
Descriptors: MW 427.55, ALogP 4.92, HBA 4, HBD 1, PSA 48.72, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2s1
InChIKey: JFBMKPAJRCILMR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 443.62, ALogP 5.39, HBA 4, HBD 1, PSA 35.58, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3ccccc3n2)CC1
InChIKey: PPRPQASEYHUGIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3cc(F)ccc3n2)CC1
InChIKey: BVXTUFOXINIFQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 436.53, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3cc(F)ccc3n2)CC1
InChIKey: ORSIHAZQLFPIQY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.53, ALogP 2.69, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: FKBRVKLQNBDXPE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIKey: MTZVFISNUGZYGT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 436.53, ALogP 3.71, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(F)cc3c2)CC1
InChIKey: MALMJWHGEVOLFD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.53, ALogP 2.69, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccc(C)cc3c2)CC1
InChIKey: VPXUAYLFOKMYIW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.57, ALogP 2.85, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccc2ncc(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: CHORKXOAHORPHG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.57, ALogP 2.56, HBA 7, HBD 2, PSA 87.16, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3cccnc3c2)CC1
InChIKey: NVECQJGBKKFGEZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor (unknown origin) expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: BIFUUINQYFIGMS-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 3.58, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Ic1cccc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Ic1cccc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: GLNDSDBWBSURQI-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.23, ALogP 3.42, HBA 5, HBD 1, PSA 55.63, QED 0.67
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3ccccc3Br)n3nnnc3N2)c1
InChIKey: RCAPLHGMKCGGHB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Clc1ccccc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Clc1ccccc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ODOZGAONIWIFMB-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.67, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: JHRYBPMSBXHLJL-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.12, ALogP 4.34, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): CC(=O)n1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: GVIVEDRRSURQSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 298.13, ALogP 3.1, HBA 4, HBD 1, PSA 63.99, QED 0.93
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccn(C(=O)Nc2ccc3c(c2)OCO3)n1
InChIKey: HWJKZTFJZDKDQK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 402.77, ALogP 3.74, HBA 6, HBD 2, PSA 94.48, QED 0.7
Compound (SMILES): CCCCCNC(=O)n1ccc(C(=O)Nc2ccc(F)cc2Cl)n1
InChIKey: XTLNJWGEHVFGCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.8, ALogP 3.68, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): CCOC(=O)CCCCCNC(=O)n1ccc(C(=O)Nc2ccc(F)cc2Cl)n1
InChIKey: PUYPDYJSESZMDB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.86, ALogP 3.61, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cc1Cl)c1ccn(S(=O)(=O)c2cccc(C(F)(F)F)c2)n1
InChIKey: CBMJZNLELPFGAN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 447.8, ALogP 4.18, HBA 5, HBD 1, PSA 81.06, QED 0.61
Compound (SMILES): CCCCCCNC(=O)n1nc(C(=O)Nc2ccc(F)cc2Cl)cc1C
InChIKey: IXEDRHGTLPBAAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using arachidonic acid as substrate by cell based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 380.85, ALogP 4.37, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Brc1cccc([C@@H]2C[C@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Brc1cccc([C@H]2C[C@@H](c3cccc(I)c3)n3nnnc3N2)c1
InChIKey: IKCFCMWWCSYJLG-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.12, ALogP 4.19, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): Clc1ccc(Br)cc1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Clc1ccc(Br)cc1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: FFJYBALXSFFKRZ-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.57, ALogP 5, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): Fc1ccc(Br)c(F)c1[C@H]1C[C@@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-QWHCGFSZSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1ccc(Br)c(F)c1[C@@H]1C[C@H](c2cccc(Br)c2)Nc2nnnn21
InChIKey: ZPGJYNVLLYBBAD-OLZOCXBDSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 471.1, ALogP 4.62, HBA 5, HBD 1, PSA 55.63, QED 0.55
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3ccccc3)n3nnnc3N2)c1
InChIKey: YTLPDXKPGXINAV-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.22, ALogP 3.72, HBA 5, HBD 1, PSA 55.63, QED 0.74
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-LSDHHAIUSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Fc1cc(Br)cc([C@H]2C[C@@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-CABCVRRESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to wild type GST-tagged HIF-2alpha PAS-B (240 to 350) (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with with His6-Gbeta1/FLAG fused ARNT PAS-B after 4 hrs by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc(Cl)c3)cs2)c1
InChIKey: CAKLKIOECYYOOA-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as iodide influx after 24 hrs by HS-YFP assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 332.88, ALogP 5.93, HBA 4, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nccs1.[Cl-]
InChIKey: ASPXOYBMPIGFKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 263.3, ALogP 0.88, HBA 5, HBD 2, PSA 78.46, QED 0.37
Compound (SMILES): O=C(C[n+]1cccc(/C=N/O)c1)Nc1nccs1.[Cl-]
InChIKey: CVRWOVQKNLVIOW-AWFSDRIXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 98300 nM (pChEMBL 4.010000228881836)
Descriptors: MW 263.3, ALogP 0.88, HBA 5, HBD 2, PSA 78.46, QED 0.37
Compound (SMILES): O=C(C[n+]1ccc(/C=N/O)cc1)Nc1nc(-c2ccccc2)cs1.[Cl-]
InChIKey: MNZKEJPLCAJEIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 339.4, ALogP 2.54, HBA 5, HBD 2, PSA 78.46, QED 0.32
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C[n+]3ccc(/C=N/O)cc3)n2)cc1.[Cl-]
InChIKey: QDNZROYTWXAQCS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.43, ALogP 2.85, HBA 5, HBD 2, PSA 78.46, QED 0.32