lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-UEQSERJNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-UEQSERJNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-ZIVGMFRUSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-XUAKBXRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-MYDTUXCISA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-MYDTUXCISA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-CJRSTVEYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-NAVOZUGXSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of GBA2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): COc1ccc(CN2CCC(NC(=O)c3noc(-c4cc(Cl)c(O)cc4O)c3-c3ccc(OC)cc3)CC2)cc1
InChIKey: YDCQPNSQDQCBFM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564.04, ALogP 5.48, HBA 8, HBD 3, PSA 117.29, QED 0.26
Compound (SMILES): COc1ccc(-c2c(/C=C/C(=O)N3CCN(c4ccccc4OC)CC3)noc2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: RQHOVOFQMVYWSJ-VAWYXSNFSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 562.02, ALogP 5.45, HBA 8, HBD 2, PSA 108.5, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c(O)cc3O)c2-c2ccc(O)cc2)CC1
InChIKey: SICRPGFNFVPIKM-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of recombinant PDHK2 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1126 nM (pChEMBL 5.949999809265137)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WQMSWWQUUDQCDN-LEAZDLGRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 672.82, ALogP -1.44, HBA 10, HBD 10, PSA 301.38, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GYOUUFBTNKLMDK-BIHRQFPBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 738.88, ALogP -1, HBA 11, HBD 12, PSA 330.4, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YXFPBFNFMATBRQ-BIHRQFPBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 722.88, ALogP -0.7, HBA 10, HBD 11, PSA 310.17, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: LWSARCPBFHBSFR-NWZJSZKRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 681.82, ALogP -0.24, HBA 10, HBD 11, PSA 287.31, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: NTPXWWJBHRPNJK-CAMMJAKZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 674.84, ALogP -1.93, HBA 10, HBD 13, PSA 328.98, QED 0.03
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: CWONXXSKOMNCJK-CAMMJAKZSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 13.47 nM (pChEMBL 7.869999885559082)
Descriptors: MW 603.75, ALogP -0.14, HBA 9, HBD 8, PSA 248.27, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DXBXFMGUSXIICV-SDADXPQNSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.67, ALogP -2.2, HBA 10, HBD 9, PSA 268.5, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ANOXPFVQQFERLB-PZYJALBSSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 46.78 nM (pChEMBL 7.329999923706055)
Descriptors: MW 762.9, ALogP 0.38, HBA 10, HBD 12, PSA 320.17, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PUQNZQBNSIATMI-WNHJNPCNSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 47.77 nM (pChEMBL 7.320000171661377)
Descriptors: MW 658.79, ALogP -1.83, HBA 10, HBD 10, PSA 301.38, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: WUVZRGBAJWADEI-LAQRGFTBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 24.84 nM (pChEMBL 7.610000133514404)
Descriptors: MW 604.74, ALogP -1.45, HBA 10, HBD 9, PSA 274.29, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2s1
InChIKey: PPZMTPFBZSVVTC-JSRHHAARSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 743.92, ALogP 2.13, HBA 10, HBD 10, PSA 241.2, QED 0.02
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: IBLAVZWCQYPXLH-RLAGABBFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 716.86, ALogP 2.08, HBA 10, HBD 9, PSA 245.64, QED 0.03
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: VJPPADPJUXWEMC-MTZHBSBLSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 776.97, ALogP 4.02, HBA 8, HBD 9, PSA 236.76, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: ZDNWCMWWKFDLIE-LEAZDLGRSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 647.81, ALogP -1.17, HBA 10, HBD 11, PSA 287.31, QED 0.04
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YIQJMJSYXAKORA-OPEMAFOOSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase-2 using Boc-Gln-Ala-Arg-AMC as substrate by microplate reader analysis
Measurement: Ki = 20.79 nM (pChEMBL 7.679999828338623)
Descriptors: MW 653.81, ALogP 0.62, HBA 10, HBD 9, PSA 251.43, QED 0.04
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: CHZHWZAKWGFQNL-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: HBGLVJABBICLQC-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.48, ALogP 4.24, HBA 6, HBD 1, PSA 82.62, QED 0.61
Compound (SMILES): CC(C)(C)CCc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: MSMLICOHMGLKMX-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 414.51, ALogP 4.82, HBA 6, HBD 1, PSA 82.62, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: QGAWXOQEXMZKDG-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.45, ALogP 2.96, HBA 7, HBD 2, PSA 102.85, QED 0.6
Compound (SMILES): COC(C)(C)C#Cc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: RUIBVXOIMNQJGF-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.48, ALogP 3.61, HBA 7, HBD 1, PSA 91.85, QED 0.63
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: NZVBDKMMLGEBPO-XMMPIXPASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.45, ALogP 3.64, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1Oc1ccc(N3CCOCC3)cc12
InChIKey: QJHYHSYBJXSVDI-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 415.45, ALogP 2.67, HBA 8, HBD 1, PSA 95.09, QED 0.69
Compound (SMILES): CC1(C)CN(c2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)CCO1
InChIKey: QPHLVXZLURTAQR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.51, ALogP 3.45, HBA 8, HBD 1, PSA 95.09, QED 0.65
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(OCC3CCCCC3)ccc1Oc1ccc(-c3cncnc3)cc12
InChIKey: IDHCWOUPGCDUGN-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.52, ALogP 4.8, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC(C)(O)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: LEHZUIOYZVNHKP-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.45, ALogP 2.99, HBA 8, HBD 2, PSA 112.08, QED 0.67
Compound (SMILES): COC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: YCSZGOYPORRCOH-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.48, ALogP 3.64, HBA 8, HBD 1, PSA 101.08, QED 0.66
Compound (SMILES): CC(C)(F)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: FBJBTFVUBFBZJR-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.44, ALogP 3.96, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): CC(C)(C#N)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: JUKKJWQRMMAXPV-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.46, ALogP 3.77, HBA 8, HBD 1, PSA 115.64, QED 0.67
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cncnc4)ccc2O3)COC1
InChIKey: ANMFEOXBXPWDED-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.46, ALogP 3.25, HBA 8, HBD 1, PSA 101.08, QED 0.68
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccccn3)ccc1O2
InChIKey: GIYVJINEXDOFJS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccncc3)ccc1O2
InChIKey: NESVKGZXFAMOSA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3)ccc1O2
InChIKey: CFYIXTOTEZGNDR-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 415.49, ALogP 4.87, HBA 6, HBD 1, PSA 78.96, QED 0.66
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3ccc(F)nc3)ccc1O2
InChIKey: KZTWANLURUNJBS-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(C#N)c3)ccc1O2
InChIKey: BNJWMFYATZFMQM-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.5, ALogP 4.74, HBA 7, HBD 1, PSA 102.75, QED 0.63
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncc(F)c3)ccc1O2
InChIKey: NFNUDBUGUZLOPA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.63
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(OCC(C)(C)C)ccc2O3)c1
InChIKey: ZTVRKPQAQQUAMM-SANMLTNESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.52, ALogP 4.88, HBA 7, HBD 1, PSA 88.19, QED 0.62
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: VYAYZDDTWIKQLE-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 433.48, ALogP 5.01, HBA 6, HBD 1, PSA 78.96, QED 0.59
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3c(F)ccnc3F)ccc1O2
InChIKey: TUOGSKJOBUQMQI-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 451.47, ALogP 5.15, HBA 6, HBD 1, PSA 78.96, QED 0.56
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1
InChIKey: SSKYJAODKCTZKZ-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.48, ALogP 3.86, HBA 7, HBD 1, PSA 88.19, QED 0.68
Compound (SMILES): CC1(COc2cc3c(cc2F)Oc2ccc(-c4cccnc4)cc2[C@@]32COC(N)=N2)COC1
InChIKey: QZKJVVRMYLAHNA-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)ccc2O3)COC1
InChIKey: IBQPJQVHTHHEHN-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2ccc3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4)cc(F)c2O3)COC1
InChIKey: GYJBCXIXODKGFZ-RUZDIDTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 447.47, ALogP 4, HBA 7, HBD 1, PSA 88.19, QED 0.65
Compound (SMILES): CC1(COc2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)COC1
InChIKey: LGJGOLQXJZLXOK-VWLOTQADSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.46, ALogP 4.14, HBA 7, HBD 1, PSA 88.19, QED 0.58
Compound (SMILES): CC(C)(F)COc1cc(F)c2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
InChIKey: FINMGPWGVROOTC-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 455.44, ALogP 4.85, HBA 6, HBD 1, PSA 78.96, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCCOC3)cc12
InChIKey: JJDOGEHWXAGFKG-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 447.44, ALogP 4.52, HBA 6, HBD 1, PSA 78.96, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(C3=CCOCC3)cc12
InChIKey: UBJVRJGPVXTXQB-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 447.44, ALogP 4.52, HBA 6, HBD 1, PSA 78.96, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CCOCC3)cc12
InChIKey: IWIBSPRXMYPEGW-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 450.45, ALogP 3.56, HBA 7, HBD 1, PSA 82.2, QED 0.6
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(N3CC[C@H](F)C3)cc12
InChIKey: QACXZFDNMSEDFG-BSEYFRJRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 452.44, ALogP 4.27, HBA 6, HBD 1, PSA 72.97, QED 0.59
Compound (SMILES): Cn1cc(-c2cc(F)c3c(c2)[C@]2(COC(N)=N2)c2cc(-c4cccnc4F)ccc2O3)cn1
InChIKey: IFYBRJDTTGNRIE-DEOSSOPVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressing HEK293 cells by [3H]dofetilide binding assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.43, ALogP 4.12, HBA 7, HBD 1, PSA 87.55, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YGWBHPMKUPHWND-LIOUDANOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1999.27
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DGTKROVZJDRRNK-LDSOYGSKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 2461.78
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: BNKSKCYNVWSCMZ-FVSWKKOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 2924.29
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KGKQRSIZOWSMQQ-HYODOQFPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 2173.51
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DMLVQMSOWYFGMO-CUIRDXICSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1392.63
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LBPWMZGZENONIZ-FLXXYRKCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1711
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VAJPBXWNOPMJRQ-UWRCCEBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 3476.97
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VXQNJYHDTLTXCO-GQMBUNJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 3939.48
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PKCBDTQGAJZELQ-BZLPOKPRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 3188.69
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JSYOKZLUFVXCKM-COVOWDFISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 2407.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CCCC)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC2=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KACXADCSMQLMAU-TZQOZEBZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 2726.19
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: TVXWEGYJEWLSQS-UPYVHXCQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 2955.35
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MRMPTGSAABPDDZ-AJNZTQQNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 3417.85
Compound (SMILES): CCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: RNKLHXWBKWMTCA-WKUCFVMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3880.36
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QOYWAMDZUFUNCA-FGBMVRGSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 3129.58
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GZWHRMCOFAZURY-HXGMXXFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 2348.7
Compound (SMILES): CCCC[C@H](NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: VQMAOZOZRVZBGG-IUYKMXANSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-DTPA-NDP-a-MSH chelate from human melanocortin-4 receptor expressed in HEK293 cells after 1 hr by competitive DELFIA assay
Measurement: EC50 = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 2667.07
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1c(C)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: KWIOPQKUZLWYEN-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.49, ALogP 5.79, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)c(C)nn12
InChIKey: AMSWJDFXNZZHEI-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.49, ALogP 5.79, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1c(Cl)cnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIKey: WLBFJSWAVVNSGS-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.91, ALogP 6.13, HBA 5, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QGPDNTVBBFWXKO-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.48, ALogP 5.4, HBA 5, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: VCYFNULZYBZHRG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.45, ALogP 5.01, HBA 5, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)CCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: ICKZZHZSLWRRAL-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.44, ALogP 5.15, HBA 5, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: BHFTZDZOYKINDA-AREMUKBSSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 479.5, ALogP 5.8, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CCc2cnc3c(-c4ccc(Cl)cc4)cnn3c21
InChIKey: YTIMOVZKXDRWIW-RUZDIDTESA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.92, ALogP 5.04, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): COC(=O)C1(Cc2ccccc2)COc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: XXJNXRSUAZZNCF-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 453.42, ALogP 4.46, HBA 6, HBD 0, PSA 65.72, QED 0.43
Compound (SMILES): CCOC(=O)[C@@]1(Cc2ccccc2)CNc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: PHRLNUFPRBBYSI-DEOSSOPVSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 466.46, ALogP 4.88, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): COC(=O)C1(Cc2ccccc2)OCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: CXMRNHROHROMRX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 453.42, ALogP 4.56, HBA 6, HBD 0, PSA 65.72, QED 0.42
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)NCc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: QAAFKNJHZPORPC-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.43, ALogP 4.27, HBA 6, HBD 1, PSA 68.52, QED 0.36