lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2cc1OC
InChIKey: YFFKBROBBNMSOC-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): COc1cc(OC)c2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: YWZPDTMPBUCLEZ-NVMNQCDNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): COc1ccc2c(C(=O)/C=C(\O)C(=O)O)cn(Cc3ccc(F)cc3)c2c1OC
InChIKey: XKPMIQLTGBWNBJ-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase after 1 hr by ELISA
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.37, ALogP 3.56, HBA 6, HBD 2, PSA 97.99, QED 0.36
Compound (SMILES): CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: NCEBMOHBHZAJOR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.47, ALogP 4.64, HBA 6, HBD 0, PSA 66.97, QED 0.57
Compound (SMILES): CN(C)C(=O)CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: QZSRDKWUUVVBAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 514.55, ALogP 4.09, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): Cc1noc(C)c1CN1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: LJJZYTHITLGKFY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 538.57, ALogP 5.81, HBA 8, HBD 0, PSA 93, QED 0.29
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(Cc5ncco5)CC4)c(C(F)(F)F)c3)cc21
InChIKey: IKBUAFVMVGRIRN-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.52, ALogP 5.19, HBA 8, HBD 0, PSA 93, QED 0.34
Compound (SMILES): Cc1nnc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)o1
InChIKey: NODMPMUNDGEIIZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): Cc1noc(CN2CCC(CCOc3ccc(-c4cc5c(ncn5C)c(C#N)n4)cc3C(F)(F)F)CC2)n1
InChIKey: JBNRHFUPAQZVOZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 525.54, ALogP 4.9, HBA 9, HBD 0, PSA 105.89, QED 0.34
Compound (SMILES): CC(=O)N1CCC(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)CC1
InChIKey: SZBLJWDYHMNXDI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 471.48, ALogP 4.55, HBA 6, HBD 0, PSA 84.04, QED 0.55
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCN(S(C)(=O)=O)CC4)c(C(F)(F)F)c3)cc21
InChIKey: LQFGGDAIICQKPL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.54, ALogP 3.97, HBA 7, HBD 0, PSA 101.11, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)cc1
InChIKey: IAEGEBQBPTWKEV-UGUGPLPDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 417.51, ALogP 5.15, HBA 4, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: INKFSMLCYNADPG-YCRREMRBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.44, ALogP 4.24, HBA 5, HBD 3, PSA 86.63, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: WAEHBFPFUORTCC-WUXMJOGZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.38, ALogP 4.25, HBA 4, HBD 3, PSA 86.63, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1
InChIKey: IGFWLQKPSULQAN-SWGQDTFXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 4.25, HBA 5, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: XWDNEVSNPWFQLF-XLUWADSXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 395.36, ALogP 4.52, HBA 4, HBD 3, PSA 86.63, QED 0.34
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cc(F)cc(F)c3)cc2)cc1O
InChIKey: LRAMGMZQEUICIQ-RUDMXATFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of full-length recombinant HIV1 integrase
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.39, ALogP 5.13, HBA 3, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): CO[C@H]1CCN[C@@H]1CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: JXUBMUQJWOBLQL-QUCCMNQESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.52, ALogP 2.32, HBA 7, HBD 3, PSA 92.58, QED 0.52
Compound (SMILES): CO[C@H]1CN[C@H](CNC(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)C1
InChIKey: PSRCDLRTCUVCHZ-RBUKOAKNSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.52, ALogP 2.32, HBA 7, HBD 3, PSA 92.58, QED 0.52
Compound (SMILES): O=C(NC[C@H]1NCC[C@@H]1F)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: JBWQSZRIVRLVMJ-ZWKOTPCHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.48, ALogP 2.65, HBA 6, HBD 3, PSA 83.35, QED 0.56
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: FCDBCRNHJZQDCG-MSOLQXFVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.48, ALogP 2.65, HBA 6, HBD 3, PSA 83.35, QED 0.56
Compound (SMILES): CN(C[C@@H]1CCCN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: AKWSIDWVFMPINB-IBGZPJMESA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.52, ALogP 3.04, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): CN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: QBQKDVXZHPPBDJ-MOPGFXCFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.51, ALogP 2.99, HBA 6, HBD 2, PSA 74.56, QED 0.61
Compound (SMILES): CCN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: TWEYJMZZQBJMDD-UXHICEINSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.54, ALogP 3.38, HBA 6, HBD 2, PSA 74.56, QED 0.57
Compound (SMILES): CCCN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: CUHKDWCOJDUHAX-RTWAWAEBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.56, ALogP 3.77, HBA 6, HBD 2, PSA 74.56, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1ccccc1)C[C@@H]1C[C@@H](F)CN1
InChIKey: WLOCMARSPBRYPK-RPBOFIJWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 498.61, ALogP 4.56, HBA 6, HBD 2, PSA 74.56, QED 0.35
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1cccc(Cl)c1)C[C@@H]1C[C@@H](F)CN1
InChIKey: WCHNWHKOIZEEBZ-RPBOFIJWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.05, ALogP 5.21, HBA 6, HBD 2, PSA 74.56, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(Cc1ccc(Cl)cc1)C[C@@H]1C[C@@H](F)CN1
InChIKey: JHAQDACUOASJFN-RPBOFIJWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.05, ALogP 5.21, HBA 6, HBD 2, PSA 74.56, QED 0.31
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(C/C=C/c1ccccc1)C[C@@H]1C[C@@H](F)CN1
InChIKey: VISZYUPFSKJMQJ-KCBJOQEMSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.64, ALogP 5.07, HBA 6, HBD 2, PSA 74.56, QED 0.3
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(C[C@@H]1C[C@@H](F)CN1)c1ccccc1
InChIKey: UEEYJSYWLMBPPK-PKTZIBPZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 484.58, ALogP 4.57, HBA 6, HBD 2, PSA 74.56, QED 0.38
Compound (SMILES): O=C(O)CN(C[C@@H]1C[C@@H](F)CN1)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: FERXNRXQECFJAW-MOPGFXCFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.52, ALogP 2.45, HBA 7, HBD 3, PSA 111.86, QED 0.44
Compound (SMILES): O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)C[C@@H]1C[C@@H](F)CN1
InChIKey: FCIZALUMQYUBST-UXHICEINSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.53, ALogP 2.35, HBA 7, HBD 3, PSA 94.79, QED 0.46
Compound (SMILES): O=C(O)c1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1
InChIKey: PYOVWPKZQQGVMZ-RPBOFIJWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.62, ALogP 4.26, HBA 7, HBD 3, PSA 111.86, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(CN(C[C@@H]2C[C@@H](F)CN2)C(=O)c2ccc(-c3cnc4ccc(NCC5CC5)nn34)cc2)cc1
InChIKey: FQGMOSAPGVHYJC-VPUSJEBWSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.66, ALogP 4.52, HBA 7, HBD 3, PSA 103.66, QED 0.27
Compound (SMILES): CCCn1ccc2cc(N3CCOCC3)cc(Cl)c2c1=O
InChIKey: RPLPGRIRLNMVSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.79, ALogP 2.9, HBA 4, HBD 0, PSA 34.47, QED 0.87
Compound (SMILES): CCCn1ccc2cc(N3CCC(O)CC3)cc(Cl)c2c1=O
InChIKey: IYIRCZBISYQERL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.82, ALogP 3.03, HBA 4, HBD 1, PSA 45.47, QED 0.95
Compound (SMILES): CCCn1ccc2cc(N3CCNCC3)cc(Cl)c2c1=O
InChIKey: CUUNWVLVCLBFMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.81, ALogP 2.47, HBA 4, HBD 1, PSA 37.27, QED 0.95
Compound (SMILES): CCCn1ccc2cc(-c3ccncc3)cc(Cl)c2c1=O
InChIKey: AOZFFWYQEXPUBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.77, ALogP 4.13, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCn1ccc2cc(-c3cccnc3)cc(Cl)c2c1=O
InChIKey: HCKZEGPSALKPIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.77, ALogP 4.13, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCn1ccc2cc(-c3cncnc3)cc(Cl)c2c1=O
InChIKey: OOMFBEICGHDDND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.76, ALogP 3.52, HBA 4, HBD 0, PSA 47.78, QED 0.74
Compound (SMILES): CCCn1ccc2cc(-c3cn[nH]c3)cc(Cl)c2c1=O
InChIKey: MMHBFMBLKHNQJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.75, ALogP 3.46, HBA 3, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): CCCn1ccc2cc(OCc3cccnc3)cc(Cl)c2c1=O
InChIKey: UTAIQGDGWVABPF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.8, ALogP 4.04, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCCn1ccc2cc(NCc3cccnc3)cc(Cl)c2c1=O
InChIKey: COXSMQYRAOPGTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.81, ALogP 4.07, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CCCn1ccc2cc(OCCc3cccnc3)cc(Cl)c2c1=O
InChIKey: NPYGILVUMMFLLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.83, ALogP 4.08, HBA 4, HBD 0, PSA 44.12, QED 0.68
Compound (SMILES): CCCn1ccc2cc(OCCCc3cccnc3)cc(Cl)c2c1=O
InChIKey: DYMLLWBQOOGYRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.85, ALogP 4.47, HBA 4, HBD 0, PSA 44.12, QED 0.59
Compound (SMILES): CCCn1ccc2cc(-c3ccc(N(C)C)nc3)cc(Cl)c2c1=O
InChIKey: VHRAAXPEOJDMOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.84, ALogP 4.19, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): CCCn1ccc2cc(-c3ccc(N4CCOCC4)nc3)cc(Cl)c2c1=O
InChIKey: ACSHXOLSUYKZPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.88, ALogP 3.96, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OC)nc3)cc(Cl)c2c1=O
InChIKey: IAOAJNOENSECRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.8, ALogP 4.14, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CCCn1ccc2cc(-c3cnc(OC)c(F)c3)cc(Cl)c2c1=O
InChIKey: QPEGUWNBLFWXSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.79, ALogP 4.27, HBA 4, HBD 0, PSA 44.12, QED 0.71
Compound (SMILES): CCCn1ccc2cc(-c3ccc(Oc4ccccc4)nc3)cc(Cl)c2c1=O
InChIKey: YWSLBOQDZCGRSR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.87, ALogP 5.92, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OCCc4ccccc4)nc3)cc(Cl)c2c1=O
InChIKey: VUNDIRCRGWKECA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.92, ALogP 5.75, HBA 4, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OCc4cccnc4)nc3)cc(Cl)c2c1=O
InChIKey: TVIGPFLXIMDSMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.89, ALogP 5.1, HBA 5, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OC)cc3)cc(Cl)c2c1=O
InChIKey: ZMEHFZIVSGQPHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 327.81, ALogP 4.74, HBA 3, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CCCn1ccc2cc(-c3ccc(Oc4ccccc4)cc3)cc(Cl)c2c1=O
InChIKey: XDYDWEDQQRELFI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.88, ALogP 6.52, HBA 3, HBD 0, PSA 31.23, QED 0.39
Compound (SMILES): CCCn1ccc2cc(-c3ccc(Oc4ccncc4)cc3)cc(Cl)c2c1=O
InChIKey: VMWCOQFVCDNNMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.87, ALogP 5.92, HBA 4, HBD 0, PSA 44.12, QED 0.42
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OCc4cccnc4)cc3)cc(Cl)c2c1=O
InChIKey: XRHJMBXQZKUGOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.9, ALogP 5.71, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OCc4ccc(Cl)nc4)cc3)cc(Cl)c2c1=O
InChIKey: WZDFOEWDAJKMNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.34, ALogP 6.36, HBA 4, HBD 0, PSA 44.12, QED 0.33
Compound (SMILES): CCCn1ccc2cc(-c3ccc(OCc4ccc(C(F)(F)F)nc4)cc3)cc(Cl)c2c1=O
InChIKey: GFNPOQIZCADBHS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 472.89, ALogP 6.72, HBA 4, HBD 0, PSA 44.12, QED 0.31
Compound (SMILES): CCCn1ccc2cc(N3CCOCC3)ccc2c1=O
InChIKey: PAGOMYUQSNTMDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 2.25, HBA 4, HBD 0, PSA 34.47, QED 0.86
Compound (SMILES): CCCn1ccc2cc(-c3cccnc3)ccc2c1=O
InChIKey: VKAGDXOJLLAKOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.47, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCn1ccc2cc(-c3cccnc3)cc(C#N)c2c1=O
InChIKey: MXWZNOWXMOFIKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGluR2 expressed in CHO cells at by [S35]GTPgammaS binding assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.34, ALogP 3.35, HBA 4, HBD 0, PSA 58.68, QED 0.74
Compound (SMILES): CCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: SZKXEXNSYILRKM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 293.41, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CCCN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: MSMKOTVNTGCTFQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 307.44, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(CCF)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: PNSJAJNXVSKCBP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.4, ALogP 3.32, HBA 3, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): C[C@H](C1=C(CCN(C)CCF)Cc2ccccc21)c1cnccn1
InChIKey: HJNGVQMITVXZEN-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.43, ALogP 3.88, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CC#N)Cc2ccccc21)c1cnccn1
InChIKey: OGTGPRXXTIEASF-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 318.42, ALogP 3.44, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC#N)Cc2ccccc21)c1cnccn1
InChIKey: QLIYPKVJEXOVDM-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 52.81, QED 0.77
Compound (SMILES): C[C@H](C1=C(CCN(C)CCC(F)(F)F)Cc2ccccc21)c1cnccn1
InChIKey: SQGLQUFJVYRVPS-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.44, ALogP 4.86, HBA 3, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCC1)=C2Cc1cnccn1
InChIKey: ADLLYWYUHVDQBH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 291.4, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): c1ccc2c(c1)CC(CCN1CCCC1)=C2Cc1cnccn1
InChIKey: HOXVEGPFZJNLIG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 305.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: IIVFRUJVDGTOEB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): FC1(F)CN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OQSOOFROGDVPSV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 4605 nM (pChEMBL 5.340000152587891)
Descriptors: MW 327.38, ALogP 3.37, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): FC1(F)CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: OGQADGYHVAQLNE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.41, ALogP 3.76, HBA 3, HBD 0, PSA 29.02, QED 0.83
Compound (SMILES): FC1CCN(CCC2=C(Cc3cnccn3)c3ccccc3C2)C1
InChIKey: ZMXXHEQIAQJFTR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 323.42, ALogP 3.46, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccco2)Cc2ccccc21)c1cnccn1
InChIKey: MSDXVUCMHKOWGT-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.47, ALogP 4.71, HBA 4, HBD 0, PSA 42.16, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cccs2)Cc2ccccc21)c1cnccn1
InChIKey: VVGNEGYIOFKVTA-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 375.54, ALogP 5.17, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccs2)Cc2ccccc21)c1cnccn1
InChIKey: BBPIYFSEHZGVJE-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.53, ALogP 4.57, HBA 5, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncco2)Cc2ccccc21)c1cnccn1
InChIKey: HGLDEVLFUAEPJC-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.46, ALogP 4.1, HBA 5, HBD 0, PSA 55.05, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ncc[nH]2)Cc2ccccc21)c1cnccn1
InChIKey: YBDNLKCSUIZMPU-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 359.48, ALogP 3.84, HBA 4, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2nccn2C)Cc2ccccc21)c1cnccn1
InChIKey: KRLJKEOQHOYBSK-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.5, ALogP 3.85, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccccn2)Cc2ccccc21)c1cnccn1
InChIKey: IJFPVAYNHAMKAK-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2ccncc2)Cc2ccccc21)c1cnccn1
InChIKey: QORUSIWOKHYRCP-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 370.5, ALogP 4.51, HBA 4, HBD 0, PSA 41.91, QED 0.61
Compound (SMILES): C[C@H](C1=C(CCN(C)Cc2cnccn2)Cc2ccccc21)c1cnccn1
InChIKey: QLDMAQDSTHZTSU-KRWDZBQOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 371.49, ALogP 3.9, HBA 5, HBD 0, PSA 54.8, QED 0.63
Compound (SMILES): C[C@H](C1=C(CCN(C)CC2CCOCC2)Cc2ccccc21)c1cnccn1
InChIKey: HUPZZDHJGMFMTN-SFHVURJKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 377.53, ALogP 4.34, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIKey: GUVSWVNKOKQLPD-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.59, ALogP 4.24, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIKey: FPVYIZUMCNAAFB-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 507.58, ALogP 4.33, HBA 5, HBD 2, PSA 99.06, QED 0.5
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NCC#N
InChIKey: KSNWPNWQNZOJIT-SFTDATJTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.55, ALogP 3.71, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C(O)C(F)(F)F)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIKey: JLLGRNJEBRXNJT-LGTSYYJHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 509.52, ALogP 5.43, HBA 4, HBD 3, PSA 85.15, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C(O)C(F)(F)F)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: ZLOCRMCKNZFWDQ-LGTSYYJHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 527.51, ALogP 5.73, HBA 4, HBD 3, PSA 85.15, QED 0.36
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)F)C(=O)NC1(C#N)CC1
InChIKey: WVPDGVPLBGRYFJ-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 530.57, ALogP 4.58, HBA 4, HBD 3, PSA 108.01, QED 0.37
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: GUQPZMYMHSYLEF-VXKWHMMOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of humanized rabbit cathepsin K
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 548.56, ALogP 4.88, HBA 4, HBD 3, PSA 108.01, QED 0.37
Compound (SMILES): c1ccc(C/N=c2/c3ccccc3nc3n2CCC3)cc1
InChIKey: PDHVHMZUUOWWAP-HNENSFHCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 275.36, ALogP 3.08, HBA 3, HBD 0, PSA 30.18, QED 0.71
Compound (SMILES): c1ccc(C/N=c2/c3ccccc3nc3n2CCCCCC3)cc1
InChIKey: NNAHAIKGFFBXOZ-DQRAZIAOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.44, ALogP 4.25, HBA 3, HBD 0, PSA 30.18, QED 0.69
Compound (SMILES): c1ccc2/c(=N\CCCCCCC/N=c3\c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PGTWZAKNFNDYAO-FUEWEDNTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.63, ALogP 4.73, HBA 6, HBD 0, PSA 60.36, QED 0.35
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: WFFNREUHEBAURM-XQQSBWCKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 481.65, ALogP 3.49, HBA 7, HBD 0, PSA 63.6, QED 0.36
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCC2)CCC/N=c1\c2ccccc2nc2n1CCC2
InChIKey: RFCAXCSXCHJQAP-DNBXQQMDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 330.7 nM (pChEMBL 6.480000019073486)
Descriptors: MW 509.66, ALogP 3.41, HBA 7, HBD 0, PSA 80.67, QED 0.34
Compound (SMILES): c1ccc2c(=NCCCCCCC/N=c3\c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: VONLTYRKEZGXEY-HHTLYKBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 550.8, ALogP 7.07, HBA 6, HBD 0, PSA 60.36, QED 0.22
Compound (SMILES): CN(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: HRGWPWPGDJPQJL-HHTLYKBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 202.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 565.81, ALogP 5.83, HBA 7, HBD 0, PSA 63.6, QED 0.25
Compound (SMILES): CC(=O)N(CCCN=c1c2ccccc2nc2n1CCCCCC2)CCC/N=c1\c2ccccc2nc2n1CCCCCC2
InChIKey: WEFYPIAKSZIRBW-RMUZUKQLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 593.82, ALogP 5.75, HBA 7, HBD 0, PSA 80.67, QED 0.24
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCC4)n3c(nc2c1)CCC3
InChIKey: PTHMERWLLKXUPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.66, ALogP 5.12, HBA 6, HBD 0, PSA 60.36, QED 0.31
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LENODDIBXRWXAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 560.7 nM (pChEMBL 6.25)
Descriptors: MW 495.68, ALogP 3.88, HBA 7, HBD 0, PSA 63.6, QED 0.33
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: WQKHWGNTOMYNEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 523.69, ALogP 3.8, HBA 7, HBD 0, PSA 80.67, QED 0.31
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: LCONIOXHASXSIY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 537.71, ALogP 4.19, HBA 7, HBD 0, PSA 80.67, QED 0.28
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCC2)CCCN=c1c2ccccc2nc2n1CCC2
InChIKey: XQXSKMBJETZDGS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 549.72, ALogP 4.36, HBA 7, HBD 0, PSA 80.67, QED 0.22
Compound (SMILES): c1ccc2c(=NCCCCCCCCN=c3c4ccccc4nc4n3CCCCCC4)n3c(nc2c1)CCCCCC3
InChIKey: IMQLTHGMTZPIHZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 564.82, ALogP 7.46, HBA 6, HBD 0, PSA 60.36, QED 0.2
Compound (SMILES): CN(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GBRLUBUNUOVHDJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 605.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 579.84, ALogP 6.22, HBA 7, HBD 0, PSA 63.6, QED 0.22
Compound (SMILES): CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: YWFNTFJWXQPVLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 177.4 nM (pChEMBL 6.75)
Descriptors: MW 607.85, ALogP 6.14, HBA 7, HBD 0, PSA 80.67, QED 0.21
Compound (SMILES): CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RJYWGOOFOASGOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 621.87, ALogP 6.53, HBA 7, HBD 0, PSA 80.67, QED 0.19
Compound (SMILES): C=C(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: CSCOWQRMRPBTSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 633.89, ALogP 6.7, HBA 7, HBD 0, PSA 80.67, QED 0.14
Compound (SMILES): CC(=O)NCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: DUXAJLNFRUGTRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 664.9, ALogP 5.26, HBA 8, HBD 1, PSA 109.77, QED 0.22
Compound (SMILES): CC(C)(C)C(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: GAVOICPUHQICOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.18
Compound (SMILES): CCCCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: QDLADSKESQSXNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 649.93, ALogP 7.31, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): CC(C)CC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: RLOWMEOOGXHRCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 649.93, ALogP 7.17, HBA 7, HBD 0, PSA 80.67, QED 0.16
Compound (SMILES): CC(C)CCC(=O)N(CCCCN=c1c2ccccc2nc2n1CCCCCC2)CCCN=c1c2ccccc2nc2n1CCCCCC2
InChIKey: FWJHBDBMRLMYEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 792.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 663.96, ALogP 7.56, HBA 7, HBD 0, PSA 80.67, QED 0.15
Compound (SMILES): C[N+](C)(CCNC(=O)C(=O)NCC[N+](C)(C)Cc1ccccc1Cl)Cc1ccccc1Cl.[Cl-].[Cl-]
InChIKey: PJULDAJZAGFSGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 481.47, ALogP 3.08, HBA 2, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZZSIHDQYEWQENF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 314.43, ALogP 4.05, HBA 0, HBD 0, PSA 7.76, QED 0.39
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: PHJFBXAIUNDKAQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.46, ALogP 4.44, HBA 0, HBD 0, PSA 7.76, QED 0.37
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: YWDXOTKNBKJKMH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 342.49, ALogP 4.83, HBA 0, HBD 0, PSA 7.76, QED 0.34
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: BFYVWDHIWJIKQF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.51, ALogP 5.22, HBA 0, HBD 0, PSA 7.76, QED 0.3
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: RVTWPOKVLZLSIF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.54, ALogP 5.61, HBA 0, HBD 0, PSA 7.76, QED 0.27
Compound (SMILES): [Cl-].[Cl-].c1ccc2c[n+](COC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: NTSXHFCFYWIDGP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.38, ALogP 3.2, HBA 1, HBD 0, PSA 16.99, QED 0.53
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCOCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: NHFGDXBXMHJGDS-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 330.43, ALogP 3.28, HBA 1, HBD 0, PSA 16.99, QED 0.39
Compound (SMILES): C(=C/C[n+]1ccc2ccccc2c1)\C[n+]1ccc2ccccc2c1.[Br-].[Br-]
InChIKey: WJJBYIGAUMGAEB-TXOOBNKBSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): C(=C\C[n+]1ccc2ccccc2c1)\C[n+]1ccc2ccccc2c1.[Cl-].[Cl-]
InChIKey: AUTIREIXGSSDCY-XNOMRPDFSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.42, ALogP 3.82, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): [Br-].[Br-].c1ccc(C[n+]2ccc3ccccc3c2)c(C[n+]2ccc3ccccc3c2)c1
InChIKey: ODIADTOOPVPPNC-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc3ccccc3c2)cc(C[n+]2ccc3ccccc3c2)c1
InChIKey: GTLJODMXMWTCPV-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Lineweaver-Burk plot analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 362.48, ALogP 4.66, HBA 0, HBD 0, PSA 7.76, QED 0.41