lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCCCC1
InChIKey: RKLMARNVJRXNBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.37, ALogP 3.51, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1
InChIKey: VPKQGLHLFZPKJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 244.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC1CCCCC1N(C)c1ncnc2[nH]ccc12
InChIKey: BOOTXBLKDYKDTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 244.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CC1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: SFYRXYZOYTZGHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 258.37, ALogP 3.22, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CCC1CCCCC1N(C)c1ncnc2[nH]ccc12
InChIKey: XNXVNLINMZEVQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 258.37, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCCCCC1CCCCC1N(C)c1ncnc2[nH]ccc12
InChIKey: RZSNEVHHIPCCOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.45, ALogP 4.53, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CC(C)CCC1CCC(C)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: ISWXOIDKKZRONJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.48, ALogP 4.64, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CN(c1ncnc2[nH]ccc12)C1CCCCC1(C)C
InChIKey: FUYXTCZHCUZIMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 258.37, ALogP 3.36, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): COC1CCCCC1N(C)c1ncnc2[nH]ccc12
InChIKey: OTBQMHJKIYHVOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 260.34, ALogP 2.35, HBA 4, HBD 1, PSA 54.04, QED 0.92
Compound (SMILES): C=C(C)[C@@H]1CCC(C)[C@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: RVXVIKRNUXPSPD-JYRZLJSNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 284.41, ALogP 3.78, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): C=C(C)[C@H]1CCC(C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: RVXVIKRNUXPSPD-MHEXWIEDSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.41, ALogP 3.78, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): C=C(C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: RVXVIKRNUXPSPD-IPYPFGDCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 284.41, ALogP 3.78, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](C)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: OTKXTQXJUVNMLT-OSFYFWSMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 302.42, ALogP 2.83, HBA 4, HBD 2, PSA 65.04, QED 0.91
Compound (SMILES): CCN(CC)C(=O)COC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: DALYIHBLEWAJIH-LXZJYRNTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.58, ALogP 3.72, HBA 5, HBD 1, PSA 74.35, QED 0.68
Compound (SMILES): CNC(=O)COC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: WDLBWWINQSYDNG-AESZEHBQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.5, ALogP 2.6, HBA 5, HBD 2, PSA 83.14, QED 0.78
Compound (SMILES): C[C@@H]1CC[C@H]([C@@H](C)COCC(=O)NCc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: FLFZRKGYFLLCKZ-SQVLJLFZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 449.6, ALogP 4.17, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): CCN(CC)C(=O)OC[C@H](C)[C@H]1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: UPDNWHLGXZFKKW-DFEOGRTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.56, ALogP 4.31, HBA 5, HBD 1, PSA 74.35, QED 0.75
Compound (SMILES): C[C@@H]1CCN(S(=O)(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: IQGBQQYFBCFKHW-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.42, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)N2CC[C@@H](C)[C@@H](N(C)c3ncnc4[nH]ccc34)C2)sn1
InChIKey: XZXYNRDSRVDEFY-RISCZKNCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.5, ALogP 3.1, HBA 6, HBD 2, PSA 90.04, QED 0.72
Compound (SMILES): C[C@@H]1CCN(Cc2cccc(F)c2F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: AVRPPQPEZXXZIO-DYVFJYSZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.44, ALogP 3.58, HBA 4, HBD 1, PSA 48.05, QED 0.76
Compound (SMILES): C[C@@H]1CCN(C(=O)CO)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: CCOHWQFOFWCBMH-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.37, ALogP 0.62, HBA 5, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): C[C@@H]1CCN(C(=O)C2Cc3cc(Cl)ccc3O2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: IYAFKKGFYHLLJK-XHNGYCAMSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 425.92, ALogP 3.29, HBA 5, HBD 1, PSA 74.35, QED 0.7
Compound (SMILES): CC1CCN(C(=O)C2CCN(Cc3ccccc3)C2=O)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: CKODHKNZMAPUTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 446.56, ALogP 2.68, HBA 5, HBD 1, PSA 85.43, QED 0.61
Compound (SMILES): C[C@@H]1CCN(C(=O)CC2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: YXBCFGXEZKKAJD-PBHICJAKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 355.49, ALogP 3.21, HBA 4, HBD 1, PSA 65.12, QED 0.91
Compound (SMILES): CC1CCN(C(=O)C2CCC(=O)C2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: XLWYJSMYNALODL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 355.44, ALogP 2, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): CC1CCN(C(=O)c2ccsc2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: CFQZFXWCFBDZIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.47, ALogP 3.01, HBA 5, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C2CCOC2)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: IGNOXKOLEZVMMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.43, ALogP 1.67, HBA 5, HBD 1, PSA 74.35, QED 0.92
Compound (SMILES): C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: IKJVHXOXTUJMHW-CJNGLKHVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.46, ALogP 2.82, HBA 4, HBD 1, PSA 65.12, QED 0.93
Compound (SMILES): CC1CCN(C(=O)CS(C)(=O)=O)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: BUNOUGVLAYVGAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.46, ALogP 0.68, HBA 6, HBD 1, PSA 99.26, QED 0.86
Compound (SMILES): C[C@@H]1CCN(C(=O)CC2CC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: WCEMRCSQVJUUEL-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.43, ALogP 2.43, HBA 4, HBD 1, PSA 65.12, QED 0.94
Compound (SMILES): C[C@@H]1CCN(C(=O)CC(F)(F)F)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: MTRMACOHLXKTOY-PWSUYJOCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.36, ALogP 2.58, HBA 4, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CC1CCN(C(=O)C(C)(C)C#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: VWSCLEOQSBFMNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 340.43, ALogP 2.18, HBA 5, HBD 1, PSA 88.91, QED 0.92
Compound (SMILES): CC(C#N)C(=O)N1CCC(C)C(N(C)c2ncnc3[nH]ccc23)C1
InChIKey: HTHSDNKHQYZZDG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged human JAK3 catalytic domain expressed in Sf9 cells by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 326.4, ALogP 1.79, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C(Nc1ccc(F)cc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: BVEWFTIBKOIQJC-HKWRFOASSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to GFP tagged human mGluR2 containing truncated N-terminal region expressed in HEK cells by FRET assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.3, ALogP 2.79, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: ZRURMLHGCOJTNX-HKWRFOASSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to GFP tagged human mGluR2 containing truncated N-terminal region expressed in HEK cells by FRET assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 328.75, ALogP 3.31, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VKCTUZKPBYSTDW-SILNSSARSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to GFP tagged human mGluR2 containing truncated N-terminal region expressed in HEK cells by FRET assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.34, ALogP 2.96, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C23CC2/C(=N\O)c2ccccc2O3)cc1
InChIKey: VRGVOWFKLSZRDR-SILNSSARSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to GFP tagged human mGluR2 containing truncated N-terminal region expressed in HEK cells by FRET assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.34, ALogP 2.66, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C(=O)c1ccccn1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: SRWJPUABGKSYDP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.23, ALogP 4.71, HBA 4, HBD 1, PSA 76.13, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: RDOABIAZOLNWOF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(C(F)(F)F)cc1
InChIKey: GLCQEOZJIBWSEY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.34, ALogP 4.42, HBA 4, HBD 1, PSA 76.13, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: QIDANWKMRYXCIJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.37, ALogP 3.71, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)c(F)c1
InChIKey: VKADJXFVMMMPTO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.32, ALogP 3.68, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1cccc(C(=O)C(=O)c2ccccn2)c1
InChIKey: BYBMWNKCEVPSIF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.16, HBA 5, HBD 1, PSA 85.36, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: YGYRHHWEACSNQF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 360.37, ALogP 3.41, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1cccc(Cl)c1
InChIKey: SDCVFMLIVHISGW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.79, ALogP 4.05, HBA 4, HBD 1, PSA 76.13, QED 0.55
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1
InChIKey: BAOHDGHDGBREJU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 374.4, ALogP 3.34, HBA 5, HBD 1, PSA 85.36, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)cc1
InChIKey: BSDRZEMIISFQSU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human intestinal CE1 using O-nitrophenyl acetate as substrate by spectrophotometry
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.33, ALogP 3.54, HBA 4, HBD 1, PSA 76.13, QED 0.57
Compound (SMILES): CCN1c2ncc(CCOc3cc[n+]([O-])c4ccccc34)cc2C(=O)N(C)c2cccnc21
InChIKey: BEMBRAMZGVDPMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV reverse transcriptase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 441.49, ALogP 3.63, HBA 6, HBD 0, PSA 85.5, QED 0.35
Compound (SMILES): COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)cc1O)CO2
InChIKey: RCZMWVKBVFOCEE-ZDUSSCGKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-tyrosine as substrate assessed as oxidation of L-tyrosine after 15 mins
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 356.42, ALogP 4.04, HBA 5, HBD 3, PSA 79.15, QED 0.72
Compound (SMILES): c1nc(/N=N/c2ncnc3nc[nH]c23)c2[nH]cnc2n1
InChIKey: POEBWGYSGSGSNY-FMQUCBEESA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P80456
Assay: Inhibition of rabbit aldehyde oxidase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.23, ALogP 1.43, HBA 8, HBD 2, PSA 133.64, QED 0.53
Compound (SMILES): Nn1c(-c2cccnc2)n[nH]c1=S
InChIKey: PMSNUXITFAAPEK-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 193.24, ALogP 0.72, HBA 5, HBD 2, PSA 72.52, QED 0.52
Compound (SMILES): NC1=NS(=O)(=O)N=C(N)C1=Cc1ccc([N+](=O)[O-])o1
InChIKey: XEORIUZUCHZWMP-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.24, ALogP -0.46, HBA 7, HBD 2, PSA 167.18, QED 0.55
Compound (SMILES): O=C1C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1
InChIKey: IAFAANQPDPWPHK-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 467.46, ALogP 2.89, HBA 7, HBD 0, PSA 131.04, QED 0.24
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
InChIKey: ZSHUZIXPVHUHIT-PEMVHADBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 318.41, ALogP 3.7, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@]43C)[C@@H]1CCC2=O
InChIKey: AFGDPPHTYUQKOF-FYAJOAKPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 272.43, ALogP 4.91, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: VHEGBHRCHSDJHJ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OC(C)C)cc1S(N)(=O)=O
InChIKey: UZJCBXIOEQNDPF-MRXNPFEDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 422.55, ALogP 2.73, HBA 6, HBD 2, PSA 99.88, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCc2ccccc2)cc1S(N)(=O)=O
InChIKey: ZGUOYAOEHJPFST-LJQANCHMSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 470.59, ALogP 3.52, HBA 6, HBD 2, PSA 99.88, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H](C)NCCOc2ccccc2OCC(F)(F)F)cc1S(N)(=O)=O
InChIKey: CPWQIBJELMVKCH-CQSZACIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 462.49, ALogP 2.88, HBA 6, HBD 2, PSA 99.88, QED 0.5
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H]2Oc3ccccc3O[C@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-BIENJYKASA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@@H]2Oc3ccccc3O[C@@H]2C)cc1S(N)(=O)=O
InChIKey: QXNTWXQFMCUIBK-LPMFXHHGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline induced contractions after 30 mins
Measurement: Kd = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 406.5, ALogP 2.09, HBA 6, HBD 2, PSA 99.88, QED 0.73
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12
InChIKey: RBKAYBAQPXQFML-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alphaVbeta3 receptor expressed in african green monkey Vero E6 cells assessed as inhibition of SNV infection in cells by immunofluorescent assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 489.55, ALogP 3.17, HBA 6, HBD 2, PSA 106.62, QED 0.39
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCOCC3)cc2C1)C(F)(F)F
InChIKey: PSDSFAHHQSHIOM-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 498.52, ALogP 3.41, HBA 6, HBD 0, PSA 76.15, QED 0.63
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(Cl)cc2C1)C(F)(F)F
InChIKey: NKRSPRREAOOIMI-NSHDSACASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 447.86, ALogP 4.23, HBA 4, HBD 0, PSA 63.68, QED 0.7
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccccc2C1)C(F)(F)F
InChIKey: DREROUCGWXWKPP-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.42, ALogP 3.58, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)cc2C1)C(F)(F)F
InChIKey: ZJTJVQCPJFQLHB-NSHDSACASA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.41, ALogP 4.59, HBA 4, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccc3)cc2C1)C(F)(F)F
InChIKey: JOLOIRNKELNRQF-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 489.52, ALogP 5.24, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: JTOKNMGNPHJFLY-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.44, ALogP 3.58, HBA 5, HBD 0, PSA 72.91, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCCC3)cc2C1)C(F)(F)F
InChIKey: GTRGRYKYZLBMTL-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 482.52, ALogP 4.18, HBA 5, HBD 0, PSA 66.92, QED 0.64
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(N3CCN(C)CC3)cc2C1)C(F)(F)F
InChIKey: PGCHCAHHIBWCPB-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.57, ALogP 3.33, HBA 6, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): Cc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: RZTNZANVFQAZHA-ZDUSSCGKSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.44, ALogP 3.88, HBA 4, HBD 0, PSA 63.68, QED 0.74
Compound (SMILES): COc1cccc2c1CN(C(=O)c1cc(S(C)(=O)=O)ccc1O[C@@H](C)C(F)(F)F)C2
InChIKey: GHFAIKMTCXYODU-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.44, ALogP 3.58, HBA 5, HBD 0, PSA 72.91, QED 0.71
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cccc(C#N)c2C1)C(F)(F)F
InChIKey: KZTUEUOKPCKYBS-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.43, ALogP 3.45, HBA 5, HBD 0, PSA 87.47, QED 0.73
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1)C(F)(F)F
InChIKey: DSFRGIKAQFSVOE-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cnc(C(F)(F)F)cc2C1)C(F)(F)F
InChIKey: CNUSCWXBRLDDER-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C(F)(F)F)nc2C1)C(F)(F)F
InChIKey: AKNCSOCWJLAUDN-JTQLQIEISA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 482.4, ALogP 3.99, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccccn3)cc2C1)C(F)(F)F
InChIKey: GXJKYQIAVVFXIE-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.5, ALogP 4.64, HBA 5, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ccncc3)cc2C1)C(F)(F)F
InChIKey: XICAQVBMJIEJFN-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.5, ALogP 4.64, HBA 5, HBD 0, PSA 76.57, QED 0.52
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCCCO3)cc2C1)C(F)(F)F
InChIKey: NDZBXHIFLMZLMT-ZDGMYTEDSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.54, ALogP 4.82, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1)C(F)(F)F
InChIKey: IHLMQHFPWQMCHB-HNNXBMFYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.54, ALogP 4.47, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIKey: FMDCETZXKXBSAU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 428.43, ALogP 3.45, HBA 5, HBD 0, PSA 76.57, QED 0.75
Compound (SMILES): CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(C3CCOCC3)cc2C1
InChIKey: SPASPLFBANPFIF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.57, ALogP 3.93, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CC(C)COc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cc(C(F)(F)F)cnc2C1
InChIKey: KKVWTQYWUKZMBL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2 expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.46, ALogP 3.69, HBA 5, HBD 0, PSA 76.57, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIKey: COOTZLRPCYQTGR-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 555.7, ALogP 1.89, HBA 6, HBD 2, PSA 119.13, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIKey: FKSDEPSDAZPAQK-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 569.73, ALogP 1.93, HBA 6, HBD 2, PSA 119.13, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O
InChIKey: KYJSAJLJZNWXIU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 633.83, ALogP 5.08, HBA 6, HBD 2, PSA 111.29, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)NC1CCCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)C2=O)C1
InChIKey: LZWZDHXELCOEBM-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 631.82, ALogP 4.78, HBA 6, HBD 1, PSA 102.5, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCN)CN3c2ccccc2)cc1
InChIKey: XBUAMERSWUTHMF-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 477.61, ALogP 2.3, HBA 5, HBD 2, PSA 98.98, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCN)CN3c2ccccc2)cc1
InChIKey: NUYMWTOAXZCAJY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 491.64, ALogP 2.34, HBA 5, HBD 2, PSA 98.98, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCN)CN3c2ccccc2)cc1
InChIKey: SXEXKCKDRWEZRE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 505.66, ALogP 2.73, HBA 5, HBD 2, PSA 98.98, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCN)CN3c2ccccc2)cc1
InChIKey: LWOHMLRAMXHLMP-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 519.69, ALogP 3.12, HBA 5, HBD 2, PSA 98.98, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCCN)CN3c2ccccc2)cc1
InChIKey: JPFHGSLGSVPEBF-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 533.72, ALogP 3.51, HBA 5, HBD 2, PSA 98.98, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIKey: YKMXZUIORRBUKW-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 583.76, ALogP 2.32, HBA 6, HBD 2, PSA 119.13, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIKey: DRWBYKJPFLJNIU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 597.78, ALogP 2.71, HBA 6, HBD 2, PSA 119.13, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCCCCNS(C)(=O)=O)CN3c2ccccc2)cc1
InChIKey: PHBOHJHQTANSDR-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 611.81, ALogP 3.1, HBA 6, HBD 2, PSA 119.13, QED 0.38
Compound (SMILES): COC(=O)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: IVUKHZADYZIVGE-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 546.67, ALogP 3.3, HBA 6, HBD 1, PSA 99.26, QED 0.54
Compound (SMILES): COC(=O)CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: LXFWQMMSBHYTDN-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 560.7, ALogP 3.69, HBA 6, HBD 1, PSA 99.26, QED 0.49
Compound (SMILES): COC(=O)CCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: SHYNHKGSYIJWDP-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 574.72, ALogP 4.08, HBA 6, HBD 1, PSA 99.26, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: APYKQKXLNZTACO-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 617.79, ALogP 4.66, HBA 6, HBD 2, PSA 111.29, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)NCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O
InChIKey: MSAURAMVTGXNQF-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 603.76, ALogP 4.61, HBA 6, HBD 2, PSA 111.29, QED 0.45
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCCCCO
InChIKey: ZWMWCOFFKCZTIU-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 546.71, ALogP 3.9, HBA 5, HBD 2, PSA 93.19, QED 0.47
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCCCO
InChIKey: LSYMLMGBLFJMAX-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 532.69, ALogP 3.51, HBA 5, HBD 2, PSA 93.19, QED 0.51
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCO
InChIKey: KXLGCEYBRHEBFY-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 504.63, ALogP 3.08, HBA 5, HBD 2, PSA 93.19, QED 0.59
Compound (SMILES): O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(C4CCCCC4)cc3)CC2)C1=O)NCCO
InChIKey: FAQVLPYODSZISC-UHFFFAOYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human NCP1L1 expressed in HEK 293
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.66, ALogP 3.12, HBA 5, HBD 2, PSA 93.19, QED 0.59