lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Mus musculus
UniProt: O09127
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA8 (Gly27 to Arg540 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2 (unknown origin)
Measurement: IC50 = 192.74 nM (pChEMBL 6.710000038146973)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Mus musculus
UniProt: O09127
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from recombinant N/C-terminal 6-his tagged mouse EphA8 (Gly27 to Arg540 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 186.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09759
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from N/C-terminal recombinant rat EphB1 (Met18 to Gln538 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of PAK3 (unknown origin)
Measurement: IC50 = 440.56 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09759
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from N/C-terminal recombinant rat EphB1 (Met18 to Gln538 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 5567 nM (pChEMBL 5.25)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 > 52800 nM (pChEMBL 4.2769999504089355)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P54763
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant N/C-terminal 6-his tagged mouse EphB2 (Val27 to Lys548 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P54763
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant N/C-terminal 6-his tagged mouse EphB2 (Val27 to Lys548 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 120 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 151.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P54754
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant mouse EphB3 (Leu 30 to Thru537 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P54754
Assay: Displacement of biotinylated Fc-tagged ephrin-B1 from recombinant mouse EphB3 (Leu 30 to Thru537 residues) preincubated for 1 hr followed by ephrin-B1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 90 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 201.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCCCCCC(=O)NO)n2)s1
InChIKey: WQXODHHFTYPTME-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 662.76, ALogP 6.65, HBA 9, HBD 4, PSA 146.2, QED 0.07
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tag mouse recombinant EphA2 (Ala22 to Ala535 residues) assessed as inhibition constant preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tag mouse recombinant EphA2 (Ala22 to Ala535 residues) assessed as inhibition constant preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 60 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 285.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 252.4 nM (pChEMBL 6.599999904632568)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 15 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 463.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Time dependent inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated with compound followed by substrate addition by fluorescence assay
Measurement: IC50 = 878.9 nM (pChEMBL 6.059999942779541)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 120 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1.449 nM (pChEMBL 8.84000015258789)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 90 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2.694 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 60 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 4.045 nM (pChEMBL 8.390000343322754)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 9.345 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 15 min followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 19.06 nM (pChEMBL 7.71999979019165)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
InChIKey: KJMLCCAFCJEZFN-FOCLMDBBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Time dependent inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated with compound followed by substrate addition by fluorescence assay
Measurement: IC50 = 57.18 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.64, ALogP 5.37, HBA 3, HBD 3, PSA 60.16, QED 0.19
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CNCCO)c1
InChIKey: NIIRMPDCWOVFAK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 533.55, ALogP 5.88, HBA 6, HBD 2, PSA 87.4, QED 0.23
Compound (SMILES): OCCNCc1cccc(-c2nc3ccc(-c4cccc(OCCCN5CCC(O)CC5)c4)cc3o2)c1
InChIKey: FOXXXHJXFRSVOD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.63, ALogP 4.47, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN[C@H](CO)C(=O)O)c1
InChIKey: BCUVDRXGROFXGB-GDLZYMKVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.57, ALogP 4.92, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIKey: GWPGNLINTLACAA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 583.64, ALogP 6.83, HBA 6, HBD 1, PSA 95.68, QED 0.21
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)ccn5)c4=O)CC[C@@H]32)C1
InChIKey: FRNVVRHXJVLBCX-CCZABAJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): CN(C)CCNCc1ccc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C(F)F)cc1OCc1cccnc1
InChIKey: GSUZIPCPGLSFAJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 575.66, ALogP 6.27, HBA 7, HBD 1, PSA 65.08, QED 0.19
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cc(F)nc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: GHAOOCHLXKWFCW-FRIXSPHFSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 514.62, ALogP 4.3, HBA 7, HBD 1, PSA 90.01, QED 0.61
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: WKIZYWPGYFPUHW-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 599.62, ALogP 4.55, HBA 9, HBD 3, PSA 143.16, QED 0.2
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1C
InChIKey: OVRKUCJFGTWPRN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.68, ALogP 5.09, HBA 7, HBD 3, PSA 90.99, QED 0.23
Compound (SMILES): Cc1c(OCCCN2CCNCC2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: AUJZQRISWIVEOB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.64, ALogP 4.23, HBA 7, HBD 3, PSA 82.79, QED 0.27
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CN2CCCCC2C(=O)O)c1
InChIKey: VLHVENGYXCNODT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 623.68, ALogP 6.46, HBA 8, HBD 1, PSA 114.14, QED 0.2
Compound (SMILES): COC(=O)C1CN(Cc2c(OC)cc(-n3ncc4c(-c5cccc(-c6ccc(CNC[C@@H]7CCC(=O)N7)c(OC)n6)c5Cl)cccc43)cc2OC)C1
InChIKey: ZPGCAJTVSCHYIH-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 725.25, ALogP 5.41, HBA 11, HBD 2, PSA 129.07, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XGLJAZSENHQQFS-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1874.16
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JDSXFZIDSSGYSM-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 697.24, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: LOHRXNMIXRRVJH-DUUIKECUSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1793.95
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: OMPQXJMNTGBBSC-VGOBDKFISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1841.05
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)ccnc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: ZDWUUJGSIVQGBS-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-c2cccc(-c3cccc4c3cnn4-c3cc(OC)c(CN(C)[C@@H]4CCOC[C@@H]4O)c(OC)c3)c2Cl)cc(F)c1CN(C)[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: YKHSJBRIDPBEAS-RRSDHFCYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 801.36, ALogP 7.83, HBA 10, HBD 2, PSA 118.75, QED 0.12
Compound (SMILES): COc1cc(-c2nn(C)c3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc23)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: NZVOCZPRQODGIP-UIOOFZCWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 738.29, ALogP 5.38, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@H]1C[C@@H](O)C1
InChIKey: VFHWNTMVFBGDCN-SCTDOJESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 711.26, ALogP 5.66, HBA 10, HBD 4, PSA 131.79, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C6CCC(CC(=O)O)CC6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: MOLJCQOSAUEJJZ-CCBSUOHASA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 798.38, ALogP 7.48, HBA 11, HBD 2, PSA 131.64, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C(=O)O)C1
InChIKey: BYNDCBFNGRNKOG-GUOBSTCESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 684.19, ALogP 5.56, HBA 10, HBD 3, PSA 131.2, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XKJZHVBKGAFDJB-NSZQCQKISA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1859.1
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(C(=O)O)C1
InChIKey: ZPKBGLSXFSMCKT-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 725.25, ALogP 5.71, HBA 10, HBD 3, PSA 140.07, QED 0.14
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@H]1C[C@@H](O)C1
InChIKey: WVOLQXBOQHCRSO-AOOHQKDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: TVVGUKAUVJOAHC-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1868.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C(=O)O)C1
InChIKey: UHYWCOXREPJGGK-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 711.22, ALogP 5.32, HBA 10, HBD 3, PSA 140.07, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XXFMRUYYHGUNIQ-QDLSHKFFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1909.16
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: SVWOOMVGOAGCBC-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 736.27, ALogP 5.12, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1
InChIKey: PSDIPKDFTQEQSH-OGLKEZPNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 709.25, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.17
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5nc6cc(CN(C)[C@H]7CC[C@H](CC(=O)O)CC7)cc(C#N)c6o5)c4C)cccc32)cc(OC)c1CN(C)[C@@H]1CCOC[C@@H]1O
InChIKey: ZSJPVKYQMZTFES-SXWOHFDXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 812.97, ALogP 7.74, HBA 12, HBD 2, PSA 159.34, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: BDFVHVFYQUDBOI-HIQGHICLSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1816.98
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HUUZCDBTSGOAJY-RTRPPGBESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1855.11
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC(C)(O)C1
InChIKey: JAFJJEGEVGZFKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 766.34, ALogP 7.61, HBA 10, HBD 2, PSA 122.41, QED 0.13
Compound (SMILES): COC(=O)[C@@H](NCc1c(OC)cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc1OC)[C@@H](C)O
InChIKey: AJCMALLQYSFTLE-SBTYEQOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 743.26, ALogP 4.81, HBA 12, HBD 4, PSA 158.09, QED 0.11
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cncc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: FPBBADMFZZARGT-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: KZXMJLVSIGDDHZ-ZPARYWOESA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1869.1
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: HEMBLXRNBIQHQD-PUQAZJADSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1859.14
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: BUYOQDQVEIRVGS-FIEGQPMRSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1875.1
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: BHOOXLLKJVOBDL-ODXRWUIZSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1834.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: ZDNDDOGKRHFMRA-SXHBLFEFSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1916.2
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)C67CCC(C(=O)O)(CC6)CC7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)[C@H]1C[C@H](O)C1
InChIKey: WVOLQXBOQHCRSO-HZWAEERVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(C6)CN(C(C)=O)C7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: BAOMVDDVMUNSDR-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 750.3, ALogP 5.47, HBA 10, HBD 2, PSA 123.08, QED 0.17
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2
InChIKey: HXYNTQAGTYOICB-PGNUWWJXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 766.34, ALogP 7.66, HBA 10, HBD 3, PSA 131.2, QED 0.11
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN(C)[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN(C)C12CCC(C(=O)O)(CC1)CC2
InChIKey: HWMNZTSSYQTJPP-AOOHQKDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 780.37, ALogP 8, HBA 10, HBD 2, PSA 122.41, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: GWAPVSGLXYYHBK-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WPFQEAYQWWLOPT-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Fc-tagged recombinant human PD-1/His-tagged recombinant human PD-L1 interaction by ALPHA assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 736.27, ALogP 5.27, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SYIVWWJLIRHROS-NNKBHLFQSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9P0M4
Assay: Inhibition of interleukin-17RE/biotinylated IL-17C protein-protein interaction (unknown origin) incubated for 1 hrs by competitive ELISA
Measurement: IC50 = 2362 nM (pChEMBL 5.630000114440918)
Descriptors: MW 1841.04
Compound (SMILES): COC(=O)C1CN(Cc2c(OC)cc(-n3ncc4c(-c5cccc(-c6ccc(CN[C@H]7C[C@@H](O)C7)c(OC)n6)c5Cl)cccc43)cc2OC)C1
InChIKey: UJJYRKUHIILTKU-OGLKEZPNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 698.22, ALogP 5.65, HBA 11, HBD 2, PSA 120.2, QED 0.16
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: LHQIBHOCVLIXPY-BYRLDAIPSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Positive allosteric modulation of extrasynaptic alpha4beta3delta GABA-A receptor (unknown origin) transfected in CHO cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.64, ALogP 4.76, HBA 6, HBD 1, PSA 77.12, QED 0.66