lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OC)cc21
InChIKey: CRWYRFRHYWAFHV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 399.96, ALogP 7.08, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): CCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)OCC)cc21
InChIKey: DWSPIBRQLOFBAG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 413.99, ALogP 7.48, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC)cc21
InChIKey: NOKJUWYVFDXNGA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 367.49, ALogP 5.71, HBA 4, HBD 0, PSA 40.46, QED 0.34
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)(C)C)cc21
InChIKey: MIHHRPFVINHQPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.57, ALogP 6.88, HBA 4, HBD 0, PSA 40.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC(C)C)cc21
InChIKey: LTDTZMJWUVQVQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.57, ALogP 6.73, HBA 4, HBD 0, PSA 40.46, QED 0.25
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCCCn1c2ccccc2c2cc(C=O)c(OCC(=O)OC)cc21
InChIKey: AKOXZFJZEKKQHB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 395.5, ALogP 5.52, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OCC)cc21
InChIKey: HHBHKIVNROYFAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 381.52, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.3
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)OC(C)C)cc21
InChIKey: LCGBKYAJFCQAAP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.54, ALogP 6.49, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2C)cn1
InChIKey: LXUGEDPOWJIMOV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 5.86, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2Cl)cn1
InChIKey: KSXKPSRWWDZCFL-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.89, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: JTOQQOUDTWWNBM-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.5, ALogP 5.95, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1
InChIKey: YBLMUAJROLCROR-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.53, ALogP 6.34, HBA 5, HBD 1, PSA 51.97, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1cc(C)ns1
InChIKey: KLYGHFLJLWYYNI-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.53, ALogP 6.5, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnnc1
InChIKey: UAHGFKVJYBCXCK-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.46, ALogP 5.53, HBA 5, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1sc(C)nc1C
InChIKey: QVRIPQOOVMQPMR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.55, ALogP 6.81, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIKey: OHVTZEBCMPVYRS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 6.44, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GAAPUAMCTXWBPL-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.9
Compound (SMILES): N=C(N)Nc1cccc(CN2C(=O)[C@H](Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)c1
InChIKey: OMYRQCNQLFNKJA-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human bradykinin B2 receptor (membranes from Cos-7 cells expressing human B2 receptor) using [3H]-BK as radioligand
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.58, ALogP 4.99, HBA 3, HBD 3, PSA 94.57, QED 0.27
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)COP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JHFFCCANVDNEQZ-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)OCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: JOVJGNOXSXDEGH-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 661.45, ALogP 0.26, HBA 17, HBD 6, PSA 277.36, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: AUGPKDDBLFCBDX-BCJZVPSXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 659.48, ALogP 0.37, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CCP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1
InChIKey: YBPODBKWVXLEEK-BAMHEFAISA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 687.54, ALogP 0.93, HBA 16, HBD 6, PSA 268.13, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)O)C(=O)OC2
InChIKey: DIAZQFIXGKECGF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.25, ALogP 1.3, HBA 7, HBD 4, PSA 159.82, QED 0.36
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2
InChIKey: BBPLNQAANIXLAW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 630.48, ALogP 3.26, HBA 12, HBD 4, PSA 204.58, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: RDGZCUQTFOUMIU-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 643.66, ALogP -2.24, HBA 16, HBD 6, PSA 267.41, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CC(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: AJZMEEPBVODWCG-IWMLSVQMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 608.5, ALogP -0.72, HBA 15, HBD 6, PSA 250.7, QED 0.12
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: QXTCYJUSNXVKHY-VSKCBFOOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 665.69, ALogP -4.76, HBA 18, HBD 8, PSA 317.32, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CC(=O)NC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: WTQZWERZKKIOQC-MBPZZDOQSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 630.53, ALogP -3.24, HBA 17, HBD 8, PSA 300.61, QED 0.1
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCSC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2
InChIKey: ZXNCBGGEQHAKGR-BCJZVPSXSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 611.57, ALogP 0.9, HBA 15, HBD 5, PSA 221.6, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCSc1nc3c(N)ncnc3n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: GLOKAJGIGNBHII-GJDLODDASA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 627.57, ALogP 0.25, HBA 16, HBD 6, PSA 241.83, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCn1cc(OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2
InChIKey: HKFKMRKJQZUMMG-OZXAFPNGSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 623.63, ALogP 0.13, HBA 17, HBD 5, PSA 227.04, QED 0.11
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCc1cn(C[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2
InChIKey: SNFQZPUVORYYMX-ZHDVMFHKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 by Spectrophotometry
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 607.63, ALogP 0.29, HBA 16, HBD 5, PSA 217.81, QED 0.12
Compound (SMILES): CCNC(=O)Nc1sc2cc(C)ccc2c1C(=O)N1CCN(C2CCN(C(=O)C(C)(C)C(F)(F)F)CC2)CC1
InChIKey: BNWULERJTCCWJS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of c-Myc tagged human recombinant ACC1 expressed in baculovirus infected Sf9 cell system assessed as malonyl-CoA synthesis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 567.68, ALogP 4.69, HBA 5, HBD 2, PSA 84.99, QED 0.55
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIKey: XMRCFPLZZLTWKE-FYJGNVAPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.46, ALogP 2.93, HBA 4, HBD 2, PSA 87.63, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc(C(C)(C)C)c1
InChIKey: VJGMLKIKOQLELQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 534.13, ALogP 8.54, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)c1cccc2ccccc12
InChIKey: IKTGJTTVERJGEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 472.96, ALogP 6.49, HBA 6, HBD 2, PSA 88, QED 0.17
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: PUUGTPGZPXFRAY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(-c3ccccc3)c2)n1)c1cccc2ccccc12
InChIKey: JWVXNOJSXUOSAB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.01, ALogP 7.61, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): N#Cc1ccc(-c2ccc(Nc3cc(Cl)nc(SC(C(=O)O)c4cccc5ccccc45)n3)cc2)cc1
InChIKey: ROSPVHMBKTUANF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 523.02, ALogP 7.48, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(C3CCCCC3)cc2)n1)c1cccc2ccccc12
InChIKey: CDQQRNAFXCNQJD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 504.06, ALogP 7.99, HBA 5, HBD 2, PSA 75.11, QED 0.15
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Oc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: XCZCQCJVOKNAGM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 514.01, ALogP 7.74, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): O=C(Nc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1)c1ccccc1
InChIKey: AJJXVXYQWTUPTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.03, ALogP 7.2, HBA 6, HBD 3, PSA 104.21, QED 0.11
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCc2ccc(-c3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: QFMUDXVVQZURLV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 512.03, ALogP 7.48, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cc3ccccc3)cc2)n1)c1cccc2ccccc12
InChIKey: STGVYDJSBFWSES-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 512.03, ALogP 7.54, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)Cc2ccccc2-3)n1)c1cccc2ccccc12
InChIKey: IJYPMVFBKQEZRI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.02, ALogP 7.52, HBA 5, HBD 2, PSA 75.11, QED 0.14
Compound (SMILES): CNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: NDMODESSMWGHBK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 272.22, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JTOBXLVKTKGLSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 258.19, ALogP 4.15, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCNCC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: LJALDWYVBOLBGW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Clc1ccc(C2(CNC3CC3)CCCCC2)cc1Cl
InChIKey: VAXCWNURWRJNKL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.26, ALogP 4.95, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: MSRLFKAAHSYYJT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 286.25, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZZRHLICOWQQNJL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN(CC)CC1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZXAIYPYVRUXIRT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.3, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCCC3)CCCCC2)cc1Cl
InChIKey: YWOVEHIRDVATGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.28, ALogP 5.29, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2(CN3CCCCC3)CCCCC2)cc1Cl
InChIKey: QQKNLGCYRCQFQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.31, ALogP 5.68, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2(CN3CCOCC3)CCCCC2)cc1Cl
InChIKey: YOVGBLUPSNTJCU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.28, ALogP 4.53, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1CCN(CC2(c3ccc(Cl)c(Cl)c3)CCCCC2)CC1
InChIKey: FSYUMFOIUHBSHI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.33, ALogP 4.44, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): NCC1(c2ccc(Cl)c(Cl)c2)CCCCCC1
InChIKey: NMFAKPRDDDKVBP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: CLQNHTVQVGGNMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 272.22, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1
InChIKey: MKEIWZZHDFWQBD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 258.19, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: UFFRBOMGNQGCAY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2ccc(Cl)cc2)CCCCC1
InChIKey: HOXBFDRIDWJAEN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WWUXHADAODEZLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 251.8, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CNCC1(c2cccc(Cl)c2)CCCCC1
InChIKey: WGNABQIMYMHUQC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 237.77, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1
InChIKey: FFPZKPBDKMJMOH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FGMVBSZPVPCFKQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 269.79, ALogP 4.24, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(Cl)c2)CCCCC1
InChIKey: FLAQOJMPRHHQFA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 255.76, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: PUCWXLYHLYMUCG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 253.34, ALogP 3.73, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CNCC1(c2ccc(F)c(F)c2)CCCCC1
InChIKey: XRXPUZOKWCSSLL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 2188 nM (pChEMBL 5.659999847412109)
Descriptors: MW 239.31, ALogP 3.39, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)CC1(c2cccc(F)c2)CCCCC1
InChIKey: YEMZPAKBIRTBDG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccc(F)cc2)CCCCC1
InChIKey: FVPYKEUHDWGTTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 235.35, ALogP 3.59, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN(C)CC1(c2ccccc2)CCCCC1
InChIKey: XQUUVZDIAMCEHA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 217.36, ALogP 3.45, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)CC1(c2cccc(C(F)(F)F)c2)CCCCC1
InChIKey: SYDXJSKTVHXBGQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1
InChIKey: QIYANFXIRPCCFR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 285.35, ALogP 4.47, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2cccc3ccccc23)CCCCC1
InChIKey: XWHBDOLRNWCIGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2cccc3ccccc23)CCCCC1
InChIKey: WQBHQWJJWWMKPS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2cccc3ccccc23)CCCCC1
InChIKey: UTQLEVQLADDVHS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SAARGPSTPXUSIL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant dopamine transporter
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 239.36, ALogP 4, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNCC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: TVDNUGUVGACHFB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 253.39, ALogP 4.26, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)CC1(c2ccc3ccccc3c2)CCCCC1
InChIKey: SWBCLQGKCJMOJJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 267.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): NCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: DTPYYGUOEBJVJL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 265.4, ALogP 4.51, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): CNCC1(c2ccc(-c3ccccc3)cc2)CCCCC1
InChIKey: FVJRSFJCTCDWPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant serotonin transporter
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 279.43, ALogP 4.77, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): NCC1(c2cccs2)CCCCC1
InChIKey: QVLGCILLMAUJBI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant Norepinephrine transporter
Measurement: IC50 = 9987 nM (pChEMBL 5)
Descriptors: MW 195.33, ALogP 2.91, HBA 2, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)OC1CCNCC1
InChIKey: AGZCCVMWUZINGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 296.37, ALogP 3.65, HBA 3, HBD 2, PSA 50.36, QED 0.91