lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3C(C)C)c2Cl)cc1
InChIKey: SAYLMCYSUXRGDS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.93, ALogP 5.18, HBA 6, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccc(F)c3F)c2)N=C1N
InChIKey: GIDCLQLMYYYDAO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)[C@](c2ccncc2)(c2cccc(-c3cc(F)ccc3F)c2)N=C1N
InChIKey: RKYFABJLGJZOBA-NRFANRHFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cc(F)cc(F)c3)c2)N=C1N
InChIKey: AYXHXAPMJNZSFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 378.38, ALogP 3.06, HBA 4, HBD 1, PSA 71.58, QED 0.76
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1ccc2ccccc2c1
InChIKey: UMCDCAWZCLGRDK-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 3.27, HBA 2, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): O=C(N[C@H](Cc1ccccc1C(F)(F)F)C(=O)O)c1ccc2ccccc2c1
InChIKey: IHYGSSDUCURGMH-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 387.36, ALogP 4.28, HBA 2, HBD 2, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@H](Cc1ccccc1F)C(=O)O)c1ccc2ccccc2c1
InChIKey: QPKXWQOHBPKYCQ-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 337.35, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: LPTXNCIBYRGGBT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.5, ALogP 1.15, HBA 6, HBD 0, PSA 93.22, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ZRBJORGEGBDMJS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.5, ALogP 2.17, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIKey: KSULHWUFLCNHQG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccn2)CC1
InChIKey: ZIHZMWJPJKTMSZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 425.49, ALogP 0.55, HBA 7, HBD 0, PSA 106.11, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZSZFDFFMKORUQF-GWPUDWGZSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1921.16
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KCRCHIPXFWUNGB-XMQMWVRNSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 1524.75
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: VQKDVUMXEKQBRJ-BHTBMSJOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1606.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC1(C)C)C2=O
InChIKey: WGYWJJXNJFPTML-JHZPGZIOSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1590.9
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: XVQSPNCSNCKCMI-PCQLJHSASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1580.86
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC1(C)C
InChIKey: DFZNYFWFCYPCIR-RTUTXIKTSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1500.78
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GRNGOJKQKRCTFF-BGGXCMKMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1970.18
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCCN(CCCNC(=O)CCSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CC(=O)NCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: KDMOSSJUYPQAQO-WXMHCLMHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 4074.59
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCC(=O)NCCCN(C)CCCNC(=O)CCNC(=O)CCSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: HTNXRINFIAYTFL-LNCVCUNLSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 4115.68
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCC(=O)NCCC(=O)NCCCN(CCCNC(=O)CCNC(=O)CCSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CC(=O)NCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: BBJSUWWFBXTQQF-MGSQAVGYSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 4287.82
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCC(=O)NCCC(=O)NCCC(=O)NCCNCCCN(CCCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCSC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CC(=O)NCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: YAVIMENCSPKIEW-CEQWYFBNSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 4459.02
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N2CCC[C@H]2C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N3CCC[C@H]3C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: AWJZCTWSNSTNSL-XEHZEODUSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 3686.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OQGNHKRLHPPYED-CCMNPPPMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 3161.64
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]3CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(N)=O)CSSC2(C)C)C3=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N1C)C2=O
InChIKey: JEIMZUGCWUMMDE-IOHXCNKMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 3325.93
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]3CCCN(CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)C(=O)N4CCC[C@H]4C(=O)N[C@H](C(N)=O)CSSC2(C)C)C3=O)C(=O)N(C)[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCN(CC(=O)N1C)C2=O
InChIKey: BFRWCVKBSPHHQE-QZVFHPQMSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 3293.93
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CCCCNC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)NCCN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC2=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: YUSUJMUGYDVKGK-XLCKGBBFSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3259.69
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CN(C)CCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: CWOOKRFILFLASV-MTGNCUGXSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3487.09
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: LXQNZMOUNDTJSQ-DDYKXYLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3202.77
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)N(C)CCN(C)C(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: PVIYYNJGDLWYSH-YUZQCPTASA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3329.92
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: FYNRYPLZXPBKDJ-MRJVFGEUSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 3188.75
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(C)(C)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: SCSQJZGLKUSLQN-DDYKXYLHSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 3201.79
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: VAIDAYMHHSPUQQ-YKLLJAJXSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 3173.73
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: YKZSQGCXTZLZOS-DSRPWJRPSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 3187.76
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)CCNC(=O)CNC(=O)[C@@H]2CSSC(C)(C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: LKBLHJOWLIGXFE-VVYPNXECSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 3231.82
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)NCCNCCNC(=O)CNC(=O)[C@@H]2CSSC(C)(C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N2)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: GKCNAQLLJFDJQV-FSXZOGRCSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 3260.86
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3ccc(NC(=N)N)cc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(NC(=N)N)cc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: OOPGUWBDBVXBMU-MCJNUYKLSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2999.53
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSSC(C)(C)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(N)=O)CSSC2(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)CC(=O)N1C
InChIKey: XJMSSJXEWKKJAD-UBJADOFFSA-N
Target: IgG receptor FcRn large subunit p51 (SINGLE PROTEIN), Homo sapiens
UniProt: P55899
Assay: Inhibition of IgG binding to soluble human FcRn after 5 hrs by competition ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3159.71
Compound (SMILES): O=C(/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JZPWDKFPBDFFKJ-OVRDARLSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.55, ALogP 2.83, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
InChIKey: UYVLCXGVMXJMLI-AUPWOWQBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.63, ALogP 2.33, HBA 6, HBD 4, PSA 150.9, QED 0.17
Compound (SMILES): CCNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: AXZVGDDKFLBKAN-YVNNLAQVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.53, ALogP 3.7, HBA 7, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(N4CC5CCC(C4)O5)c13)O2
InChIKey: SWAWWPBWXKGURA-NKVSQWTQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 459.51, ALogP 3.31, HBA 7, HBD 2, PSA 97.72, QED 0.58
Compound (SMILES): CNC(=O)Nc1cccc2c1C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIKey: OHMRIQYVXASDES-MOSHPQCFSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 424.46, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccccc3)ccnc21
InChIKey: UZKSZCHJTSIAEZ-UNOMPAQXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.39, ALogP 4.56, HBA 5, HBD 1, PSA 64.35, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)COP(=O)(O)O)C2
InChIKey: ONRNLSDORBCSFL-VQCQRNETSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 413.5, ALogP 3.49, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(Cl)cc3)cccc2s1)C1CCCCC1
InChIKey: UDSHPTQPAIYZKQ-WYRQLCSISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 539.15, ALogP 5.95, HBA 5, HBD 2, PSA 74.33, QED 0.39
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3F)cccc2s1)C1CCCCC1
InChIKey: LLIIEEJHMACKQN-WYRQLCSISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3cccc(F)c3)cccc2s1)C1CCCCC1
InChIKey: ZXIUVRCLHAZSCB-WYRQLCSISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(F)cc2)n1
InChIKey: VSJYFORLXWWEMB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.52, ALogP 5.31, HBA 6, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: GFFLQYGZLSHKDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.98, ALogP 5.82, HBA 6, HBD 4, PSA 129.72, QED 0.23
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: QLIFQCWLLNQMKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 475.9, ALogP 4.84, HBA 6, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): CCCn1nc(C)c2c(Cl)c(C(=O)NCc3ccc(-c4c(C)noc4C)cc3)cnc21
InChIKey: TXMWILMYEAUNDM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.93, ALogP 5, HBA 6, HBD 1, PSA 85.84, QED 0.46
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3Cc3ccccn3)c2Cl)cc1
InChIKey: NNKFXEHLEOZRMZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 486.96, ALogP 5.04, HBA 7, HBD 1, PSA 98.73, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(cnn3Cc3ccccc3)c2Cl)cc1
InChIKey: BZHBYFSQXYPLSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of cortisol-induced renilla luciferase transactivation activity
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 471.95, ALogP 5.33, HBA 6, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNC(=O)c2cnc3c(c(C)nn3-c3ccccc3)c2Cl)cc1
InChIKey: XXKULJAOVBBHHK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Biological Evaluation: The assay was performed using H4 neuroglioma cells and using indirect immunofluorescence detection of the endogenous GR receptor. Fixative: 4% PFA. Permeabilization buffer: 0.3% Triton X-100 in PBS. Primary antibody: 1:200 in 5% BSA block. Secondary antibody: 1:800 in 5% BSA block. HCS Cell Mask: 1:6000 in PBS. DAPI: 100 ng/ml.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 471.95, ALogP 5.58, HBA 6, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccsc3)c2)N=C1N
InChIKey: LNJSOHPMNUFUKA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.43, ALogP 2.84, HBA 5, HBD 1, PSA 71.58, QED 0.79
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3ccoc3)c2)N=C1N
InChIKey: TWFCSUNZDWGKTE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 332.36, ALogP 2.37, HBA 5, HBD 1, PSA 84.72, QED 0.8
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cnccn3)c2)N=C1N
InChIKey: RXUACQZGEBHKBX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.38, ALogP 1.57, HBA 6, HBD 1, PSA 97.36, QED 0.78
Compound (SMILES): CN1C(=O)C(c2ccncc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: CMYIUDXGRYVNQW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.38, ALogP 2.31, HBA 5, HBD 1, PSA 84.47, QED 0.73
Compound (SMILES): O=C(N[C@H](Cc1cccc(F)c1)C(=O)O)c1ccc2ccccc2c1
InChIKey: JVSARVOIIXAOKH-GOSISDBHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 337.35, ALogP 3.4, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
InChIKey: ZXKHSLXWLSWHDI-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.38, ALogP 3.79, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Cc1cccc(C[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)O)c1
InChIKey: ZDRUGIXKFVQOIJ-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.39, ALogP 3.57, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIKey: LDUFWTJAUGDLSR-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 catalytic domain after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 347.41, ALogP 3.96, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccc[n+]2[O-])CC1
InChIKey: OSHHPTLFAFGHPH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.49, ALogP -0.21, HBA 7, HBD 0, PSA 120.16, QED 0.48
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NXEHFHDFBNFPHZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 459.49, ALogP 2.36, HBA 6, HBD 0, PSA 89.98, QED 0.7
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NFICWMQQAGVGHY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 71271 nM (pChEMBL 4.150000095367432)
Descriptors: MW 424.43, ALogP 1.88, HBA 5, HBD 0, PSA 76.15, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc1
InChIKey: WRROVDDBUYSEPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.47, ALogP 1.67, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: ONYXCFNTSYNTBC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.42, ALogP 1.94, HBA 4, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): CC(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1N
InChIKey: ILRZJJOUTMEDRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of human CB1 receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 431.71, ALogP 6.91, HBA 4, HBD 1, PSA 69.12, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: QYJANBGLOGFJLV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ex vivo inhibition of human HDAC1 in human Caco-2 cells by fluorometric cellular activity assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 266.3, ALogP 1.7, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): C[C@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12
InChIKey: NANQRVOKMXDMNL-CQSZACIVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expressed in CHO Flp-In cells after 90 mins by scintillation counting
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 310.47, ALogP 4.55, HBA 3, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)C(=O)/C(=C/c1cn(C)c3nccc(-c4ccccc4)c13)O2
InChIKey: PVSQHIZSVDWRED-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 424.46, ALogP 4.61, HBA 5, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccccc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: IJQUXMBGKVMPBK-ZMFRSBBQSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.58, ALogP 5.2, HBA 7, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: MDCUBEVKJUZWIR-GATIEOLUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 522.57, ALogP 4.6, HBA 8, HBD 2, PSA 110.61, QED 0.38
Compound (SMILES): Cn1cc(/C=C2\Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)nc4)cc3C2=O)c2c(N3CC4CCC(C3)O4)ccnc21
InChIKey: USHQLFYWHWDLTR-MUXKCCDJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 607.67, ALogP 4.43, HBA 10, HBD 2, PSA 123.08, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-SFTDATJTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-RTWAWAEBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)(N)COP(=O)(O)O)C2
InChIKey: ZOJBKIGIQRVLGZ-NHCUHLMSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as effect on calcium mobilization by Gi dependent whole cell assay
Measurement: EC50 = 19.72 nM (pChEMBL 7.710000038146973)
Descriptors: MW 397.5, ALogP 4.52, HBA 3, HBD 3, PSA 92.78, QED 0.38
Compound (SMILES): Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: FOLTVHDFTPZGNO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.44, ALogP 2.54, HBA 7, HBD 1, PSA 77.16, QED 0.73
Compound (SMILES): NC(=O)c1sc2nc3c(cc2c1N)CCCCCC3
InChIKey: TXFPLECDADHAPB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of GST tagged eEf2K expressed in Escherichia coli by fluorometric method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.38, ALogP 2.64, HBA 4, HBD 2, PSA 82, QED 0.84
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccc(F)cc3)cccc2s1)C1CCCCC1
InChIKey: ZAVJGZJOAOWWTO-WYRQLCSISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 522.69, ALogP 5.44, HBA 5, HBD 2, PSA 74.33, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCCCC1
InChIKey: CLTARQPEHNOQCG-TZYHBYERSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cncc2s1)C1CCCCC1
InChIKey: ULSNCAHGMVHVCJ-OEOAZWSVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at XIAP BIR3 domain by fluorescence polarization assay
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 505.69, ALogP 4.69, HBA 6, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KQNMOPGQUNRHLO-ADAARDCZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 548.59, ALogP 0.15, HBA 13, HBD 2, PSA 186.62, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KQNMOPGQUNRHLO-IFLJBQAJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 548.59, ALogP 0.15, HBA 13, HBD 2, PSA 186.62, QED 0.23
Compound (SMILES): COC(=O)[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KVRNIZDGWFPICM-QTVCLEQKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 534.57, ALogP -0.24, HBA 13, HBD 2, PSA 186.62, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QBHMZQXJFAQAPZ-WPHPRKDWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 836.84, ALogP -0.31, HBA 21, HBD 2, PSA 283.98, QED 0.12
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SNCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QBHMZQXJFAQAPZ-JUJWBDIVSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 836.84, ALogP -0.31, HBA 21, HBD 2, PSA 283.98, QED 0.12