lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: NYSZVCQWENKRKM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 442.55, ALogP 2.51, HBA 5, HBD 1, PSA 87.15, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: ISHINUUQDKDNHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.54, ALogP 1.66, HBA 7, HBD 1, PSA 113.18, QED 0.38
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)N3CCC3)CC2)CC1
InChIKey: DDRRRYMVRWYNKI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 1, PSA 127.5, QED 0.32
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(S(C)(=O)=O)CC2)CC1
InChIKey: OGDMRINQXHOSNB-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 506.65, ALogP 0.91, HBA 8, HBD 1, PSA 141.33, QED 0.3
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC2)CC1
InChIKey: XRFARLVFDBABAU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.51, ALogP 2.04, HBA 6, HBD 1, PSA 103.95, QED 0.41
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCCC2)CC1
InChIKey: DTSDNCVLJXFMRH-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.59, ALogP 3.21, HBA 6, HBD 1, PSA 103.95, QED 0.29
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: IIJIMCYNCLMHHL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.66, ALogP 2.27, HBA 7, HBD 1, PSA 124.26, QED 0.31
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCC(F)(F)CC2)CC1
InChIKey: OUTUIYKUSHWASL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.55, ALogP 3.06, HBA 6, HBD 1, PSA 103.95, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCS(=O)(=O)CC2)CC1
InChIKey: IWRJDNKXMJBFEA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 477.61, ALogP 1.06, HBA 8, HBD 1, PSA 138.09, QED 0.33
Compound (SMILES): CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1
InChIKey: JHWOJEJVRYYQFM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 470.59, ALogP 1.49, HBA 7, HBD 1, PSA 124.26, QED 0.35
Compound (SMILES): Cc1ncccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: CCTJPVSDIZDFJW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOC(C)(C)C2)CC1
InChIKey: PSAIRTKPKUWNNP-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 457.59, ALogP 2.44, HBA 7, HBD 1, PSA 113.18, QED 0.36
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C)CC2)CC1
InChIKey: IHEWXNWFNBGUFE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 442.58, ALogP 1.58, HBA 7, HBD 1, PSA 107.19, QED 0.37
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCC2)CC1
InChIKey: YIKZSHOVCXXIBY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 413.54, ALogP 2.43, HBA 6, HBD 1, PSA 103.95, QED 0.4
Compound (SMILES): Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1
InChIKey: CAFLLFZUWQCIHM-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.57, ALogP 2.82, HBA 6, HBD 1, PSA 103.95, QED 0.39
Compound (SMILES): CC(C)(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: JKTGELXOMXEKJI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 359.42, ALogP 0.9, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CCC1
InChIKey: OGLLJVIOQHNPQC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 371.43, ALogP 1.05, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): CN1CCC(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)(N(O)C=O)CC1
InChIKey: HECFJRXDSZZJLW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.5, ALogP 0.59, HBA 6, HBD 1, PSA 84.4, QED 0.42
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)CCOCC1
InChIKey: XAXGZPUPBCYAIE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.46, ALogP 0.67, HBA 6, HBD 1, PSA 90.39, QED 0.43
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VLNVWKDSFQRXHZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.01, ALogP 3.02, HBA 5, HBD 1, PSA 87.15, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c(C2CC2)c1
InChIKey: BZUGNOPIQMYMFU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.69, ALogP 2.34, HBA 7, HBD 1, PSA 121.29, QED 0.28
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: VYEJHVQIVKCLHC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 502.66, ALogP 1.77, HBA 7, HBD 1, PSA 121.29, QED 0.31
Compound (SMILES): Cc1ccncc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: STVUCRKRBAWCPC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
InChIKey: AWLKOGZBGNQOBA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.54, ALogP 2.06, HBA 5, HBD 1, PSA 87.15, QED 0.4
Compound (SMILES): Cc1ccccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: DVWZDEQXQWWQOU-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 424.56, ALogP 2.37, HBA 5, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Cc1cccnc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: IBSGSCYXBWXQDW-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.55, ALogP 1.76, HBA 6, HBD 1, PSA 100.04, QED 0.39
Compound (SMILES): Cc1cc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)cn1
InChIKey: OFQBKLDPHHFEPJ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): Cc1nsc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
InChIKey: BTKROMQYNIJXLC-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.61, ALogP 2.13, HBA 7, HBD 1, PSA 100.04, QED 0.37
Compound (SMILES): Cc1cnc(C)c(CCC2CCN(S(=O)(=O)CC3(N(O)C=O)CCOCC3)CC2)c1
InChIKey: QVHFARCMIMVLSZ-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.58, ALogP 2.07, HBA 6, HBD 1, PSA 100.04, QED 0.38
Compound (SMILES): CC(CS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)N(O)C=O
InChIKey: MESQXIKYNYUZRV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP-13 assessed as substrate cleavage after 20 hrs by fluorescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 345.4, ALogP 0.51, HBA 5, HBD 1, PSA 81.16, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: SIXCEPSXNLUZTE-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 540.13, ALogP 3.63, HBA 5, HBD 1, PSA 98.23, QED 0.29
Compound (SMILES): O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccc(F)cc3C(F)(F)F)CC2)CCN(C(=O)C2CCC2)CC1
InChIKey: DNZQEIOYACTIFD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.64, ALogP 3.83, HBA 5, HBD 1, PSA 98.23, QED 0.21
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCN(C(=O)C3CCC3)CC2)CC1
InChIKey: DWKKNTWUNOATQS-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 assessed as substrate cleavage after 16 hrs by fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 573.68, ALogP 4, HBA 5, HBD 1, PSA 98.23, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1
InChIKey: GHNAMLOEGLSFMB-ZGLCPUQGSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 528.77, ALogP 5.09, HBA 7, HBD 5, PSA 127.45, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H]1CC=CC(=O)O1)OC(C)=O
InChIKey: JUDSGWKIMNPKNH-ZAKLOLAYSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 570.81, ALogP 5.67, HBA 8, HBD 4, PSA 133.52, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIKey: LCODPNNXGVNGAW-KVARLTFLSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.77, ALogP 4.07, HBA 8, HBD 6, PSA 147.68, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
InChIKey: QTODHKJVJUSIHI-YEWNYCFTSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.81, ALogP 4.64, HBA 9, HBD 5, PSA 153.75, QED 0.08
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIKey: CVJWXRNBYKUGQI-AIFRIFMOSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 500.72, ALogP 4.31, HBA 7, HBD 5, PSA 127.45, QED 0.11
Compound (SMILES): CCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIKey: ICKFVMRTBDGNJF-WUJUNAKASA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 697.05, ALogP 8.13, HBA 8, HBD 6, PSA 147.68, QED 0.02
Compound (SMILES): CCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIKey: IYFVWZYAWMVWIB-ILJMMYCOSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 653, ALogP 8.38, HBA 7, HBD 5, PSA 127.45, QED 0.03
Compound (SMILES): CCCCCCCCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O
InChIKey: OCYDNBMSPUSFAD-ZLQLLNQHSA-N
Target: Programmed cell death protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53EL6
Assay: Inhibition of TPA-induced degradation of Pdcd4 (amino acid 39-91) expressed in human HEK293 cells assessed as minimum compound concentration required for 50% recovery of Pdcd4-luciferase signal incubated for 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 608.95, ALogP 8.63, HBA 6, HBD 4, PSA 107.22, QED 0.04
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: BMQGIPHCTZAMMW-YHTXFFTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.73, ALogP 6.78, HBA 4, HBD 0, PSA 41.37, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: SBQOMISLKZTLHT-KUMHGWDASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 512.74, ALogP 6.51, HBA 4, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)C2NCC1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: KSYVEASKOQESOA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 512.74, ALogP 6.27, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2C(=O)CC1(c2ccccc2)CCN(C(=O)c2ccccc2C(=O)O)CC1
InChIKey: OCODBOVHAUUCAN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 590.72, ALogP 6, HBA 5, HBD 1, PSA 95.74, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC(=O)C1(c2ccccc2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: LCKPDYGWOISVFA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 526.73, ALogP 5.69, HBA 5, HBD 0, PSA 58.44, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(Nc2ccccc2)C3)(c2ccccc2)CC1
InChIKey: LKOYSKNIRKUEBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.7, ALogP 6.36, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(NCc2ccccc2)C3)(c2ccccc2)CC1
InChIKey: MNGMBRZCVAONNK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 507.72, ALogP 6.04, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(N2C(=O)c4ccccc4C2=O)C3)(c2ccccc2)CC1
InChIKey: CRTUDBCTJPUQFO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 547.7, ALogP 5.54, HBA 4, HBD 0, PSA 60.93, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(n2c(=O)[nH]c4ccccc42)C3)(c2ccccc2)CC1
InChIKey: FUXFIESUNZUREI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 534.7, ALogP 5.76, HBA 4, HBD 1, PSA 61.34, QED 0.34
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(n2cnc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: JKXLUFISEVGJNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.71, ALogP 6.47, HBA 4, HBD 0, PSA 41.37, QED 0.29
Compound (SMILES): Nc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: HHXBZMLYKPYBGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 533.72, ALogP 6.05, HBA 5, HBD 1, PSA 67.39, QED 0.33
Compound (SMILES): CNc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: DJZPIUMKFAGORF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.75, ALogP 6.51, HBA 5, HBD 1, PSA 53.4, QED 0.29
Compound (SMILES): O=C(c1ccccc1)N1CCC(CCN2C3CCC2CC(n2c(C(F)(F)F)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: WTGRFZKHPVCTAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 586.7, ALogP 7.49, HBA 4, HBD 0, PSA 41.37, QED 0.24
Compound (SMILES): Cc1nc2cc(S(C)(=O)=O)ccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: CDLAAOWTOVRSST-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.82, ALogP 6.18, HBA 6, HBD 0, PSA 75.51, QED 0.25
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: SGXJYRHEFMZKBV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.72, ALogP 6.92, HBA 4, HBD 0, PSA 41.37, QED 0.26
Compound (SMILES): Cc1nc2cccnc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: DRHNCCCPDIGDNF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.72, ALogP 6.17, HBA 5, HBD 0, PSA 54.26, QED 0.3
Compound (SMILES): COc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: SZAANLLMNABGDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 548.73, ALogP 6.48, HBA 5, HBD 0, PSA 50.6, QED 0.27
Compound (SMILES): CCOc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: FMKILCPRKFXDED-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 562.76, ALogP 6.87, HBA 5, HBD 0, PSA 50.6, QED 0.24
Compound (SMILES): CCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIKey: CUMDMOOQNRMOBT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of 125I-MIP-1beta from human CCR5 receptor after 4 hrs by scintillation counting
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 546.76, ALogP 7.03, HBA 4, HBD 0, PSA 41.37, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C(C)(C)C)CC1
InChIKey: WWWDSUPUGKTUBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.73, ALogP 6.65, HBA 4, HBD 0, PSA 41.37, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C(C)(C)C(=O)O)CC1
InChIKey: YELXQLUATCAJLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 560.71, ALogP 5.71, HBA 5, HBD 1, PSA 78.67, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C2(C(=O)O)CCC2)CC1
InChIKey: ABZWLBYXKLBEFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 572.73, ALogP 5.86, HBA 5, HBD 1, PSA 78.67, QED 0.36
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIKey: OJERHTYXNSEIQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 576.74, ALogP 6.48, HBA 5, HBD 1, PSA 78.67, QED 0.27
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccsc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IUKVMPDZHJWSFL-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 471.96, ALogP 2.77, HBA 8, HBD 4, PSA 103.04, QED 0.46
Compound (SMILES): C=CCOc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ITUDNEVRUJJFIU-HKNOCEQDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 521.99, ALogP 3.27, HBA 8, HBD 4, PSA 112.27, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XOUWGGCOWMDMDI-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 0.797 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.9, ALogP 1.87, HBA 9, HBD 5, PSA 136.41, QED 0.39
Compound (SMILES): CCCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XEKVPVPCEVQFGX-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 495.98, ALogP 2.95, HBA 9, HBD 4, PSA 125.41, QED 0.38
Compound (SMILES): C#CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VOMNKZICTANIJQ-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 491.95, ALogP 2.17, HBA 9, HBD 4, PSA 125.41, QED 0.37
Compound (SMILES): C=CCCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KZRQDJPDJFYBBD-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 507.99, ALogP 3.12, HBA 9, HBD 4, PSA 125.41, QED 0.26
Compound (SMILES): OCCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: DPHSIGZTEAAQSY-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497.95, ALogP 1.53, HBA 10, HBD 5, PSA 145.64, QED 0.31
Compound (SMILES): COCCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: TURSCSNKBMCAKI-PHNZBSFLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.98, ALogP 2.19, HBA 10, HBD 4, PSA 134.64, QED 0.32
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2OCCn2cncn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: GANITVSXDMAGSY-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 549.01, ALogP 1.83, HBA 12, HBD 4, PSA 156.12, QED 0.24
Compound (SMILES): CN(C)CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.O=C(O)C(F)(F)F
InChIKey: OOCMADCHZJSIBP-CVFFYCJBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 525.02, ALogP 2.1, HBA 10, HBD 4, PSA 128.65, QED 0.33
Compound (SMILES): OCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ILPZCMUWEGFESX-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 467.93, ALogP 1.65, HBA 9, HBD 5, PSA 136.41, QED 0.37
Compound (SMILES): OCc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FQISCJDIQVQFEO-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 467.93, ALogP 1.65, HBA 9, HBD 5, PSA 136.41, QED 0.37
Compound (SMILES): OCc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SJYPAOFUIRXVFA-SOBOGGEMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 484, ALogP 2.12, HBA 9, HBD 5, PSA 123.27, QED 0.36
Compound (SMILES): OCc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BHNZGNMCVJGEPF-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 484, ALogP 2.12, HBA 9, HBD 5, PSA 123.27, QED 0.36
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RJEGCFFRPPVKDZ-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 507.99, ALogP 2.86, HBA 9, HBD 4, PSA 125.41, QED 0.26
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RWGWXKKFPBIKSP-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 507.99, ALogP 2.86, HBA 9, HBD 4, PSA 125.41, QED 0.26
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ncc(-c3cccs3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KEHFGOXVRIIQAX-JCTDHXFVSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 524.06, ALogP 3.33, HBA 9, HBD 4, PSA 112.27, QED 0.25
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IBGXKKFPRFJLPK-MWFZDGHISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.06, ALogP 3.33, HBA 9, HBD 4, PSA 112.27, QED 0.25
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HAEKNRTVYKAKQV-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 455.89, ALogP 2.3, HBA 8, HBD 4, PSA 116.18, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccoc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: CTEIIKMVFDMRCQ-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 455.89, ALogP 2.3, HBA 8, HBD 4, PSA 116.18, QED 0.47
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4cccs4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LBCLKWDVBSYFEI-RHFUSZHNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 471.96, ALogP 2.77, HBA 8, HBD 4, PSA 103.04, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccccc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WEXZUVCTIZVCLQ-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 4.57 nM (pChEMBL 8.34000015258789)
Descriptors: MW 465.93, ALogP 2.71, HBA 7, HBD 4, PSA 103.04, QED 0.46
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccc(F)cc4)s3)c(Cl)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LJXXIGBMAKOUJN-OSKXVONFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 483.92, ALogP 2.85, HBA 7, HBD 4, PSA 103.04, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XRANCDRRLJKJTM-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 472.35, ALogP 2.82, HBA 8, HBD 4, PSA 116.18, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccoc4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JAHOXVMJPFBWOX-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 472.35, ALogP 2.82, HBA 8, HBD 4, PSA 116.18, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4cccs4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NWXUAJGLVHSVCQ-RHFUSZHNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 488.41, ALogP 3.28, HBA 8, HBD 4, PSA 103.04, QED 0.44
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccsc4)s3)c(Cl)cc2Cl)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VYSPVONHCQJLPJ-QSWMPLQWSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]-alpha-methyl-D-glucopyranoside uptake after 2 hrs by liquid scintillation counter
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 488.41, ALogP 3.28, HBA 8, HBD 4, PSA 103.04, QED 0.44
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(N)=O)c2)CC1
InChIKey: YBODQSWROIJMDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 575.76, ALogP 5.88, HBA 5, HBD 1, PSA 84.46, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)c2nnn[nH]2)CC1
InChIKey: JWBCOXHRHLBATD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 566.75, ALogP 4.95, HBA 7, HBD 1, PSA 95.83, QED 0.34
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)C(=O)NS(C)(=O)=O)CC1
InChIKey: MLDMZRRMABLBQC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 619.83, ALogP 4.57, HBA 7, HBD 1, PSA 104.61, QED 0.37
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3nnn[nH]3)c2)CC1
InChIKey: KLHAOCSSUHFUMN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 600.77, ALogP 5.96, HBA 7, HBD 1, PSA 95.83, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(C(=O)NO)c2)CC1
InChIKey: UXKNHORJFSOCGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 591.76, ALogP 5.9, HBA 6, HBD 2, PSA 90.7, QED 0.21
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc3c(c2)CC(=O)NS3(=O)=O)CC1
InChIKey: WZXVNTZDYONMKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 651.83, ALogP 5.14, HBA 7, HBD 1, PSA 104.61, QED 0.31
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(-c3noc(=S)[nH]3)c2)CC1
InChIKey: WHZHFIXHFVIZHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 632.83, ALogP 7.49, HBA 7, HBD 1, PSA 83.19, QED 0.19
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)C(C)(C)CO)CC1
InChIKey: IBTNQJYKQQGHQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 528.74, ALogP 5.48, HBA 5, HBD 1, PSA 61.6, QED 0.44
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
InChIKey: DNHRQMMBAAKVNY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.77, ALogP 6.56, HBA 6, HBD 0, PSA 67.67, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1
InChIKey: KQQJDLRHYDOVIR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 611.81, ALogP 5.42, HBA 6, HBD 1, PSA 101.53, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: CDTNCXQMEVRILN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 611.81, ALogP 5.42, HBA 6, HBD 1, PSA 101.53, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1
InChIKey: IKVOTNFKMDYJIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 625.84, ALogP 5.69, HBA 6, HBD 1, PSA 87.54, QED 0.27
Compound (SMILES): Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: FRIFKHCBKHZZLE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by patch clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 639.87, ALogP 6.03, HBA 6, HBD 0, PSA 78.75, QED 0.24