lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2cccc(Oc3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3Cl)c2)CC1
InChIKey: YSRRCEKEYXILID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 653.18, ALogP 4.53, HBA 11, HBD 2, PSA 124.63, QED 0.3
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCO)CC3)c2)n1
InChIKey: BKFLJXMODULWTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 625.17, ALogP 3.36, HBA 11, HBD 3, PSA 118.56, QED 0.28
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCN3CCN(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)c2)n1
InChIKey: UZLAZBPSXWZCAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) after 1.5 hr by FRET-based Z-lyte assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 849.37, ALogP 3.91, HBA 16, HBD 2, PSA 194.67, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: CGQMUBQETZXNJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 18020 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.94, ALogP 4.53, HBA 7, HBD 1, PSA 100.83, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)N(c4cccnc4)C4=C3C(=O)CCC4)c2Cl)cc1
InChIKey: OPFYYYALZSRLSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 470.96, ALogP 4.84, HBA 7, HBD 1, PSA 100.83, QED 0.59
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CCC2
InChIKey: PVWMJURKZHBAEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 491.38, ALogP 5.19, HBA 7, HBD 1, PSA 100.83, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: MAMUEOOYZSGSGW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 32130 nM (pChEMBL 4.489999771118164)
Descriptors: MW 484.99, ALogP 5.17, HBA 7, HBD 1, PSA 100.83, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C)c(C3C(C#N)=C(N)N(c4cccnc4)C4=C3C(=O)CC(C)(C)C4)c2Cl)cc1
InChIKey: KYVHHTPEJUXMJM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 499.02, ALogP 5.48, HBA 7, HBD 1, PSA 100.83, QED 0.51
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C1C(C#N)=C(N)N(c2cccnc2)C2=C1C(=O)CC(C)(C)C2
InChIKey: KSTOYLWWQRLKKR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 24050 nM (pChEMBL 4.619999885559082)
Descriptors: MW 519.44, ALogP 5.82, HBA 7, HBD 1, PSA 100.83, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: RMCDNDMDWYIRLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.99, ALogP 4.57, HBA 8, HBD 1, PSA 103.34, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIKey: WARKQZDFXXXDAW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 518.02, ALogP 4.88, HBA 8, HBD 1, PSA 103.34, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)C1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl
InChIKey: HQVZBHPMKHSRBE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 538.44, ALogP 5.23, HBA 8, HBD 1, PSA 103.34, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: GMPIBQYTFFEVKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 532.04, ALogP 5.21, HBA 8, HBD 1, PSA 103.34, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccc(C)cc2)c1Cl
InChIKey: PKTZZIDFUAYFJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 546.07, ALogP 5.52, HBA 8, HBD 1, PSA 103.34, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CC(C)(C)C2)C1c1c(C)nn(-c2ccc(Cl)cc2)c1Cl
InChIKey: ATIRNCPNUAGBGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) expressed in Sf9 cells after 1 hr by DELFIA/time-resolved fluorometric analysis
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 566.49, ALogP 5.86, HBA 8, HBD 1, PSA 103.34, QED 0.39
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: DXZWAEMAAQEIJC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.49, ALogP 5.09, HBA 5, HBD 0, PSA 46.15, QED 0.47
Compound (SMILES): COc1ccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)cc1OC
InChIKey: LEJVEIYGKMOKQX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.49, ALogP 5.09, HBA 5, HBD 0, PSA 46.15, QED 0.47
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)c1OC
InChIKey: NLKNVKAYYSPJEF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 438.52, ALogP 5.09, HBA 6, HBD 0, PSA 55.38, QED 0.42
Compound (SMILES): COc1cccc(COc2ccccc2CCc2cc(OC)c(OC)c(OC)c2)c1OC
InChIKey: YIHIYRIHCHQTIX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 438.52, ALogP 5.09, HBA 6, HBD 0, PSA 55.38, QED 0.42
Compound (SMILES): COc1ccc(COc2ccccc2CCc2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: OMGOCOMUVOSOEK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.52, ALogP 5.09, HBA 6, HBD 0, PSA 55.38, QED 0.42
Compound (SMILES): COc1cc(CCc2ccccc2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: XWUDAFOLLUCZET-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.55, ALogP 5.1, HBA 7, HBD 0, PSA 64.61, QED 0.37
Compound (SMILES): COc1cc(COc2ccccc2CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1
InChIKey: BXWVOKVFZQJALI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.52, ALogP 5.09, HBA 6, HBD 0, PSA 55.38, QED 0.42
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ncccn2)c1
InChIKey: DPFBQXKYZZZMDA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 320.39, ALogP 3.85, HBA 4, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): Clc1ccc(COc2ccccc2CCc2ccccc2)c(Cl)c1
InChIKey: IGZQJKHECSMYME-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.28, ALogP 6.36, HBA 1, HBD 0, PSA 9.23, QED 0.5
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccc3c(c2)OCO3)c1
InChIKey: CFBJBPZPSBQJRC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 4.79, HBA 4, HBD 0, PSA 36.92, QED 0.61
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccs2)c1
InChIKey: NHBGLFWVBWIDDJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.44, ALogP 5.12, HBA 3, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2ccncc2)c1
InChIKey: GKEGKQPBJVDUIS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 318.42, ALogP 4.49, HBA 3, HBD 1, PSA 34.15, QED 0.7
Compound (SMILES): COc1cccc(CCc2ccccc2NC(=O)c2cccc(OC)c2)c1
InChIKey: ZOGZXXJSBZFYQR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 361.44, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): COc1cccc(CCc2ccccc2NC(=O)c2cccnc2)c1
InChIKey: ZPGAAIQKBCLAPC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed as reduction of calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 332.4, ALogP 4.13, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](c2nc3cc4ccccc4cc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: KCPCQWPZEYVONR-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.34, ALogP 0.23, HBA 6, HBD 5, PSA 118.83, QED 0.46
Compound (SMILES): Cc1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: YAGKTBWCGRXONX-UJPOAAIJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.33, ALogP -0.7, HBA 7, HBD 5, PSA 131.72, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc(O)cc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YFAQQSHHRSTJJB-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.31, ALogP -1.31, HBA 8, HBD 6, PSA 151.95, QED 0.41
Compound (SMILES): COc1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: YPWXLHANNFWVLG-UJPOAAIJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.33, ALogP -1, HBA 8, HBD 5, PSA 140.95, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: UGGZQIXTNFFJRV-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.3, ALogP -1.11, HBA 9, HBD 5, PSA 174.86, QED 0.34
Compound (SMILES): Nc1ccc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: NDNZXPQRERAKKG-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.32, ALogP -1.43, HBA 8, HBD 6, PSA 157.74, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)c1
InChIKey: QXLYZLDMRJTFBG-RKQHYHRCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP -0.4, HBA 7, HBD 5, PSA 131.72, QED 0.52
Compound (SMILES): Nc1cc(N)cc(-c2n[nH]c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)c1
InChIKey: GVANXYMYGQSXGE-RMPHRYRLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.34, ALogP -1.85, HBA 9, HBD 7, PSA 183.76, QED 0.32
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccccc1
InChIKey: GZTNLCQEDUHFCY-INIZCTEOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.45, ALogP 1.57, HBA 5, HBD 1, PSA 79.53, QED 0.84
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)C(F)(F)F)cc1
InChIKey: UOPPHWGKULOBQN-PKHIMPSTSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 452.5, ALogP 3.23, HBA 5, HBD 1, PSA 79.53, QED 0.72
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CO)C(F)(F)F)cc1
InChIKey: HZYIALCWDCIMRP-FXAWDEMLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 484.5, ALogP 1.31, HBA 7, HBD 3, PSA 119.99, QED 0.55
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](O)(CO)C(F)(F)F)cc1
InChIKey: HZYIALCWDCIMRP-PXNSSMCTSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.5, ALogP 1.31, HBA 7, HBD 3, PSA 119.99, QED 0.55
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@](O)(CN)C(F)(F)F)cc1
InChIKey: RYBULNCBQJIBFU-FXAWDEMLSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.52, ALogP 1.28, HBA 7, HBD 3, PSA 125.78, QED 0.55
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([C@@](O)(CN)C(F)(F)F)cc1
InChIKey: RYBULNCBQJIBFU-PXNSSMCTSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.52, ALogP 1.28, HBA 7, HBD 3, PSA 125.78, QED 0.55
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(CC#N)C(F)(F)F)cc1
InChIKey: MBZDOAMNOCSICC-YMXDCFFPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 493.51, ALogP 2.23, HBA 7, HBD 2, PSA 123.55, QED 0.61
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
InChIKey: RBWKHVAPOZITFK-YMXDCFFPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.53, ALogP 1.96, HBA 7, HBD 2, PSA 108.99, QED 0.59
Compound (SMILES): C#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
InChIKey: CTEFJOBEPIWUBS-YDNXMHBPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 492.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.76, QED 0.62
Compound (SMILES): CC#CCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2C#CC)cc1)C(F)(F)F
InChIKey: DWZSLEBNXFXVGP-AJZOCDQUSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.55, ALogP 2.73, HBA 6, HBD 2, PSA 99.76, QED 0.61
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(C)=O)cc1
InChIKey: LHVGQYFMRYUXMR-SFHVURJKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.49, ALogP 1.77, HBA 6, HBD 1, PSA 96.6, QED 0.62
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(=O)NC)cc1
InChIKey: VBFKMJNRBZRSID-KRWDZBQOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 413.5, ALogP 0.93, HBA 6, HBD 2, PSA 108.63, QED 0.72
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc([S+](C)[O-])cc1
InChIKey: UPRPVIHHGCLFKU-CJKOFORZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.54, ALogP 1.3, HBA 6, HBD 1, PSA 102.59, QED 0.59
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C)(=O)=O)cc1
InChIKey: FZXJRCMUZMFHHZ-INIZCTEOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.54, ALogP 0.97, HBA 7, HBD 1, PSA 113.67, QED 0.71
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(N)(=O)=O)cc1
InChIKey: CBUCWVNGYDFIQB-HNNXBMFYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.53, ALogP 0.21, HBA 7, HBD 2, PSA 139.69, QED 0.65
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC)cc1
InChIKey: AZCZVIWSFGSHOZ-INIZCTEOSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 449.56, ALogP 0.47, HBA 7, HBD 2, PSA 125.7, QED 0.64
Compound (SMILES): CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: CXQGGXIYCJXDMT-SFHVURJKSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Inhibition of biotin-tagged human GKRP/fluorescein-tagged GK interaction preincubated for 20 mins prior to GK addition measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 475.6, ALogP 1.01, HBA 7, HBD 2, PSA 125.7, QED 0.6
Compound (SMILES): NNC(=O)c1ccccc1Cl
InChIKey: KPPNLSKVTKSSTG-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 170.6, ALogP 0.94, HBA 2, HBD 2, PSA 55.12, QED 0.37
Compound (SMILES): Nn1c(-c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIKey: IGWRCDXEZJONFE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 326.27, ALogP 2.14, HBA 8, HBD 1, PSA 143.01, QED 0.44
Compound (SMILES): Nn1c(-c2cccc([N+](=O)[O-])c2)nnc1-c1cccc([N+](=O)[O-])c1
InChIKey: YTGUYEYGPIMZGE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.27, ALogP 2.14, HBA 8, HBD 1, PSA 143.01, QED 0.44
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2C)n1N
InChIKey: YCFUPKXYQAEZDO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 264.33, ALogP 2.94, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc(-c3cccc(C)c3)n2N)c1
InChIKey: XBESQYLDQPSZDZ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 264.33, ALogP 2.94, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccc(C)cc3)n2N)cc1
InChIKey: RURZJKHOZNZBMO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 2.94, HBA 4, HBD 1, PSA 56.73, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc(-c3cccc(C)c3O)n2N)c1O
InChIKey: HVISQYAZFODLKT-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 2.35, HBA 6, HBD 3, PSA 97.19, QED 0.63
Compound (SMILES): Nn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIKey: MNSLOKYTBABVMK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 305.17, ALogP 3.63, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): Nc1cccc(-c2nnc(-c3cccc(N)c3)n2N)c1
InChIKey: LTRPHOFGMGBGIO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Non-competitive inhibition of cathepsin B in goat liver using alpha-N-benzoyl-D,L-arginine-2-naphthylamide as substrate by colorimetric analysis
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.31, ALogP 1.49, HBA 6, HBD 3, PSA 108.77, QED 0.48
Compound (SMILES): CC(=O)Oc1c(OC(C)=O)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: AOOKBXRZOJECCD-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase (unknown origin)
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.38, ALogP 3.69, HBA 8, HBD 4, PSA 133.52, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XIYBNXSKWUTRCW-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: AIBCSEZIBMKBSI-SOIKFHLCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 340.42, ALogP 0.38, HBA 4, HBD 4, PSA 126.04, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/O)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: RBSNCAARCFXQRL-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) wild-type neuraminidase using MU-NANA as substrate after 1 hr
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 342.4, ALogP 0.14, HBA 5, HBD 5, PSA 146.27, QED 0.19
Compound (SMILES): CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1ccc2ccccc2c1
InChIKey: FRUHLAJHHRFBLQ-JWAMDQQESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus SN33 H1N1 neuraminidase using MU-NANA as substrate after 1 hr by spectrofluorometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: ZUVFSXFHLMSSND-YBLLWXDASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1312.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: VYTJYNIJILRJET-SBLJLSJOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1573.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: AZWRGBYVUYHCSH-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of human alpha3beta4 nAChR expressed in Xenopus laevis oocytes by two-electrode voltage clamp technique
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1610.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QSVZZNLXIHLCIP-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes by voltage clamp technique
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1652.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HTJXMVNJPKRWQD-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1664.9
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: NGKUNEIWHJUHOB-CRUUWIKHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 1727 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1499.79
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PFKNKOCDDDTFKY-AUKLCZKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1410.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: PPNJXKKEHFMDRB-AUKLCZKGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1386.71
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: UYZAGZOZDGSJIE-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1398.68
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: OECZLZOWMSQQFZ-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1374.7
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: SQEAODPEBQMPPL-XSZSOOCPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1364.66
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GNJDFZOSGYJNQM-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1396.66
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: KLABEMRVALZJOH-OMTQQZEYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1372.68
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: SLZOZHRDAPBUAU-AWSRYXRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-evoked current by voltage clamp technique
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1384.65
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC)NC(=O)[C@H](CC)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CC)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: MNDLMJQJZCHYAR-AWSRYXRKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1360.67
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC)C(=O)N2
InChIKey: ACNPMZFMSRFWEG-JUZAAQJGSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of epibatadine-induced effect after 30 mins by fluorescent membrane potential assay
Measurement: IC50 = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1350.64
Compound (SMILES): C1=CCc2cc(Nc3ccnc4[nH]c5ccccc5c34)ccc2C1
InChIKey: SPSWKAIKWUDSIR-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.39, ALogP 5.11, HBA 2, HBD 2, PSA 40.71, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: FDBCCZRVPYRHIT-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.31, ALogP 5.48, HBA 2, HBD 2, PSA 40.71, QED 0.51
Compound (SMILES): CCOc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: TWXOUQDVFJSHLV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 303.37, ALogP 4.86, HBA 3, HBD 2, PSA 49.94, QED 0.57
Compound (SMILES): c1ccc(COc2cccc(Nc3ccnc4[nH]c5ccccc5c34)c2)cc1
InChIKey: KXFOQJAXINULOV-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.44, ALogP 6.04, HBA 3, HBD 2, PSA 49.94, QED 0.4
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: NSTVFNSHCSHEMC-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 304.31, ALogP 4.37, HBA 4, HBD 2, PSA 83.85, QED 0.43
Compound (SMILES): COc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1
InChIKey: KAUBARMCYDRJAU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 289.34, ALogP 4.47, HBA 3, HBD 2, PSA 49.94, QED 0.58
Compound (SMILES): Cc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1Cl
InChIKey: LACUSOVQPYEHQJ-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 307.78, ALogP 5.42, HBA 2, HBD 2, PSA 40.71, QED 0.52
Compound (SMILES): Fc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1Cl
InChIKey: FTEHWNATWCCJGG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 311.75, ALogP 5.25, HBA 2, HBD 2, PSA 40.71, QED 0.53
Compound (SMILES): Clc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1OCc1ccccc1
InChIKey: RILBINAWWJPSMD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.88, ALogP 6.69, HBA 3, HBD 2, PSA 49.94, QED 0.35
Compound (SMILES): Clc1cc(Cl)cc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: JEKRRJSROKXYOL-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 328.2, ALogP 5.77, HBA 2, HBD 2, PSA 40.71, QED 0.49
Compound (SMILES): COc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1Br
InChIKey: XGALLOCAQCEKSU-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 4.41 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.23, ALogP 5.23, HBA 3, HBD 2, PSA 49.94, QED 0.52
Compound (SMILES): CCOc1cc(Nc2ccnc3[nH]c4ccccc4c23)ccc1Br
InChIKey: PPQJMKYWRNRCRE-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of Brk (unknown origin) using [gamma-33P]-ATP after 60 mins by scintillation counting
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.26, ALogP 5.62, HBA 3, HBD 2, PSA 49.94, QED 0.48
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(Cl)cc2)c1O
InChIKey: VTQXXHXXOWGUNC-FMQUCBEESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): NC(=S)n1nc(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc(Cl)c2)c1O
InChIKey: QHSCARHMNIQUDB-FMQUCBEESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.82, ALogP 4.32, HBA 8, HBD 2, PSA 131.93, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O
InChIKey: HBSMVKFWHRNRRY-OYKKKHCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity by gel-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 479.51, ALogP 2.79, HBA 8, HBD 2, PSA 100.87, QED 0.23