lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C)OO
InChIKey: JWUIALRFPUOOAH-SIDAWKLTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 995.16, ALogP -1.59, HBA 21, HBD 14, PSA 347.83, QED 0.04
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@](C)(C/C=C/C(C)(C)OO)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]3[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]34C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OQACYWGPSOYTRY-QPGJYUSKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1141.31
Compound (SMILES): CC(C)(/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C)OO
InChIKey: OUZGLMQJFNSAPO-GXCPRVIISA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 833.02, ALogP 0.59, HBA 16, HBD 11, PSA 268.68, QED 0.08
Compound (SMILES): C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: RKMLZLOLTFLUQX-OVZYVKQASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1123.29
Compound (SMILES): C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: VHAOZWPEPOPZFA-SDTZFMSQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 815.01, ALogP 0.3, HBA 15, HBD 10, PSA 256.29, QED 0.13
Compound (SMILES): CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: RIFDKTNTCZFCHQ-VQWIIQBUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 947.17, ALogP -0.17, HBA 18, HBD 12, PSA 298.14, QED 0.09
Compound (SMILES): C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: DZHYECDDAAWKHM-VHFHZVDJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 799.01, ALogP 1.33, HBA 14, HBD 9, PSA 236.06, QED 0.14
Compound (SMILES): CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: LWBOXJFKRHDETJ-LNEDJIPVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1093.31
Compound (SMILES): CC(C)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: JVLJYIHENLJKCK-ITUZLQLDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 activation in human Hep3B cells after 12 hrs by luciferase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 785.03, ALogP 2, HBA 13, HBD 9, PSA 218.99, QED 0.15
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc3c(c(NC(C)=O)c2)N(CCc2ccccc2)CC3)cc1
InChIKey: ITVARKOREZHHNE-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.58, ALogP 4.06, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XVSKYVJHKGLQMZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of N-terminal FLAG-tagged full-length human MGAT2 expressed in human FreeStyle 293-F cell membrane using 13Cx18oleoyl-CoA and 2-oleoyl-glycerol as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire mass spectrometric analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 471.53, ALogP 4.33, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccc(F)cc1)CC2
InChIKey: MYAJUISELRUXRK-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.52, ALogP 4.47, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2ccn(CCc3ccccc3)c12
InChIKey: JAGJIIDPPPZZJV-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.51, ALogP 4.92, HBA 4, HBD 2, PSA 80.2, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2cnn(CCc3ccc(F)cc3)c12
InChIKey: RIONVTZBLRESAP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 488.49, ALogP 4.46, HBA 5, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2ncn(CCc3ccc(F)cc3)c12
InChIKey: ACVUXKZLPZPVAZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.49, ALogP 4.46, HBA 5, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2nc(C)n(CCc3ccc(F)cc3)c12
InChIKey: YOJKMHNBQNMZME-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 502.52, ALogP 4.76, HBA 5, HBD 2, PSA 93.09, QED 0.38
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2oc(=O)n(CCc3ccccc3)c12
InChIKey: OQWWFFJBIFUAKL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.48, ALogP 3.87, HBA 6, HBD 2, PSA 110.41, QED 0.41
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(Cc1ccccc1)CC2
InChIKey: IIRWXQAVENQCMZ-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.5, ALogP 4.29, HBA 4, HBD 2, PSA 78.51, QED 0.58
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCCc1ccccc1)CC2
InChIKey: AFZQRJFFVGYHPD-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 485.56, ALogP 4.72, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc(F)cc1F)c1ccc2c(c1)CCN2CCc1ccccc1
InChIKey: QEHJJDUBVAFWCX-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.48, ALogP 4.37, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CNc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: GAXGDOLFQYHGPD-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.52, ALogP 4.41, HBA 4, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: KDRGJOHIMQIJCW-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.57, ALogP 4.5, HBA 4, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): O=C1CCCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2
InChIKey: XYGULJFWJSARGX-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 511.59, ALogP 4.89, HBA 4, HBD 1, PSA 69.72, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)cc1N1CCCC1=O)OCc1ccccc1
InChIKey: CYIUIMKOFADWOH-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.51, ALogP 4.64, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C1NCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2
InChIKey: GSRVFALQIOWRSI-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 528.54, ALogP 3.99, HBA 5, HBD 2, PSA 108.05, QED 0.5
Compound (SMILES): O=C1CCCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2
InChIKey: QGFVUUJRSFYDKK-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.58, ALogP 4.98, HBA 5, HBD 1, PSA 96.02, QED 0.47
Compound (SMILES): O=C1NCCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2
InChIKey: JSXQEOJSLGGGSN-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 542.56, ALogP 4.38, HBA 5, HBD 2, PSA 108.05, QED 0.48
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(F)cc1)CC2
InChIKey: LOMJQLZSGZAKFT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 530.53, ALogP 4.63, HBA 4, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): O=C1CCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIKey: RGDHGNPUKLLPLT-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 580.54, ALogP 5.51, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCc3cc(S(=O)(=O)Nc4ccc(F)cc4F)cc(N4CCCC4=O)c32)cc1
InChIKey: HWIHUBFUVPVQPG-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 568.65, ALogP 5.78, HBA 4, HBD 2, PSA 98.82, QED 0.41
Compound (SMILES): O=C1NCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2
InChIKey: YVXDLDVRCSNFPF-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 581.52, ALogP 4.91, HBA 4, HBD 3, PSA 110.85, QED 0.37
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3)c2)cc1
InChIKey: VOGWFGBMEJZAIM-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.49, ALogP 3.82, HBA 5, HBD 2, PSA 93.73, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OCCc3ccccc3)c(NC(C)=O)c2)cc1
InChIKey: ZYVRIJHFIQGCPC-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.52, ALogP 4.08, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): O=C1OCCN1c1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(C(=O)OCc1ccccc1)CC2
InChIKey: UZYLWMCSFNOPSP-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: In vitro inhibition of full length human MGAT2 transfected in FreeStyle293 cells assessed as dioleoylglycerol by RapidFire/MS assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 529.52, ALogP 4.42, HBA 6, HBD 1, PSA 105.25, QED 0.51
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UPHBDKDMRGVDCF-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CSCPMNWYKRKRHS-XOSCKEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: URRBIRAPNHYRRK-XOSCKEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 499.65, ALogP 4.82, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: FZDIMXLFHUBMEZ-KTLUODIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 503.61, ALogP 4.66, HBA 5, HBD 2, PSA 62.16, QED 0.58
Compound (SMILES): CO[C@]12C=C[C@@]3(C[C@]1(C)[C@@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NZCUONOJSJVNOY-JJIKELEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ligand Binding Assays: As Alt et al., 2002. Membranes (20 ug) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 uM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 485.62, ALogP 4.52, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KRIYYCXLEZZCFO-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 487.64, ALogP 4.74, HBA 5, HBD 2, PSA 62.16, QED 0.64
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZNUQOEFQWALHAF-XOSCKEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IREVCLFNTSPJTR-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IJPOQHANNXTLGS-XOSCKEEYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 501.67, ALogP 5.05, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ZTGGBCGJFNFNKQ-KTLUODIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): COc1ccc([C@@H](O)[C@@]2(C)C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: ZRDWOOPZQAVHOE-XOSCKEEYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 517.67, ALogP 4.75, HBA 6, HBD 2, PSA 71.39, QED 0.58
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CVVXTANPPIMNTP-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 522.09, ALogP 5.39, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: XQTCPDAMWIGNQG-KTLUODIZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.63, ALogP 4.88, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccc(Cl)s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LPPJWLCHFVAEHR-XMVWRQPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 528.11, ALogP 5.46, HBA 6, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1cccs1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: WQOZFGXCUSUYOX-KTNFDRHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in HEK293 cell membranes incubated for 1 hr by beta counting method
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.67, ALogP 4.8, HBA 6, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@]1(C)[C@H](O)c1ccoc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NNCXIZTWNQJHHE-KTNFDRHGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in HEK293 cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.6, ALogP 4.33, HBA 6, HBD 2, PSA 75.3, QED 0.67
Compound (SMILES): O=C(NCCCNc1nc2ccccc2[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: MPECPOWHZVAYGQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 363.25, ALogP 4.1, HBA 3, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): O=C(NCCCNc1nc2ccccc2[nH]1)c1ccnc(C(F)(F)F)c1
InChIKey: JKXNUULNJUZLBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 = 22390 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.34, ALogP 3.21, HBA 4, HBD 3, PSA 82.7, QED 0.59
Compound (SMILES): O=C(NCCCNc1nc2ccccc2[nH]1)c1ccc(CN2CCCC2)cc1
InChIKey: LOTUUGYFLMHAMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 > 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NCCCNc2nc3ccccc3[nH]2)CC1
InChIKey: UISZAYMGVJNPMQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 > 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.51, ALogP 3.13, HBA 5, HBD 3, PSA 99.35, QED 0.65
Compound (SMILES): COC(=O)c1ccc2[nH]c(NCCCNC(=O)c3cc(Cl)cc(Cl)c3)nc2c1
InChIKey: WNLJNKWANYRZLI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 > 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.28, ALogP 3.89, HBA 5, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): CN(C)CCCn1c2c(c3ccncc3c1=O)C(=O)c1ccccc1-2
InChIKey: DUBDZPXTUCXYHD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TPD1 (unknown origin) activity using 3'-phosphotyrosine-containing 5'-[32P]-labeled single-stranded DNA oligonucleotide by PAGE assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 333.39, ALogP 2.56, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
InChIKey: KRGPXXHMOXVMMM-CIUDSAMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using 3-Hydroxybutylyl-Gly-Gly-Gly substrate assessed as reduction in 3-Hyroxybutylic acid generation incubated for 1 hr by colorimetric assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 303.31, ALogP -1.62, HBA 6, HBD 5, PSA 153.19, QED 0.32
Compound (SMILES): COc1c(O)cc([C@@H]2CC(=O)c3c(O)c(C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(C)c3O2)cc1O
InChIKey: GNSZORQLSBGISE-QAZUOQDGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/PR/8/34 (H1N1) neuraminidase activity measured in infected MDCK cells using MUNANA as substrate assessed as fluorescence intensity after 48 hrs
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 508.48, ALogP 0.31, HBA 12, HBD 7, PSA 195.6, QED 0.29
Compound (SMILES): COc1c(O)cc(C2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1O
InChIKey: DRQZIAVCTWOZQN-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/PR/8/34 (H1N1) neuraminidase activity measured in infected MDCK cells using MUNANA as substrate assessed as fluorescence intensity after 48 hrs
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 346.34, ALogP 2.84, HBA 7, HBD 4, PSA 116.45, QED 0.66
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1
InChIKey: IXMCJACYFJDRFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 419.52, ALogP 2.56, HBA 7, HBD 1, PSA 89.99, QED 0.55
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: DFWSVWORWUYNBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.51, ALogP 1.74, HBA 6, HBD 2, PSA 92.79, QED 0.62
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: QCYAIEMNEMCNGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 421.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.53, ALogP 2.08, HBA 6, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)NCCCF
InChIKey: NFJFPZUONVAFNS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 5261 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.56, ALogP 2.47, HBA 6, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(OC)C2)c(OCC2CC2)n1)C(=O)N1CC(F)C1
InChIKey: RYSSHMFOXLUKBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 448.54, ALogP 2.17, HBA 6, HBD 1, PSA 84, QED 0.59
Compound (SMILES): COC1CN(c2ccc(C(=O)NC3(CC(N)=O)COC3)nc2OCC2CC2)C1
InChIKey: DVRPSQSROOCQMI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 3113.5 nM (pChEMBL 5.510000228881836)
Descriptors: MW 390.44, ALogP 0.08, HBA 7, HBD 2, PSA 116.01, QED 0.61
Compound (SMILES): COC1CN(c2ccc(C(=O)OC(C)(C)c3cc(N)on3)nc2OCC2CC2)C1
InChIKey: JZTWQTQJHAUDDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 2277.9 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.45, ALogP 2.37, HBA 9, HBD 1, PSA 112.94, QED 0.66
Compound (SMILES): COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(-c4ccc(F)cc4)o3)nc2OCC2CC2)C1
InChIKey: JXVJDIAWUVGLSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.56, ALogP 3.65, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COC1CN(c2ccc(C(=O)NCC3(O)CCCCC3)nc2OCC2CC2)C1
InChIKey: LIZJLQKIVJCYJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 2226 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.5, ALogP 2.13, HBA 6, HBD 2, PSA 83.92, QED 0.71
Compound (SMILES): COC1CN(c2ccc(C(=O)NC(C)(C)Cc3nnc(C4CCC4)o3)nc2OCC2CC2)C1
InChIKey: GRCORIOKXQIMGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at human CB2 receptor expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by time-resolved FRET assay
Measurement: EC50 = 4007.5 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.56, ALogP 3.11, HBA 8, HBD 1, PSA 102.61, QED 0.58
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NC
InChIKey: JVMZQMRYIYTXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 244.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 410.47, ALogP 2.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)NCCF
InChIKey: SPIVMZAFVVMBMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 402.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.48, ALogP 2.7, HBA 5, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2cccnc2)o1
InChIKey: FENJHNQEXSOWIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.48, ALogP 3.44, HBA 8, HBD 1, PSA 106.27, QED 0.53
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
InChIKey: MTANEHIKUNKVBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 3034.1 nM (pChEMBL 5.519999980926514)
Descriptors: MW 501.51, ALogP 4.27, HBA 7, HBD 1, PSA 93.38, QED 0.47
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(-c2ccccc2)o1
InChIKey: PGJSPBWDSQONLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 3958.3 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.49, ALogP 4.04, HBA 7, HBD 1, PSA 93.38, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1nnc(C2CC2)o1
InChIKey: SVNXFSNLYHVJLD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 3.25, HBA 7, HBD 1, PSA 93.38, QED 0.68
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: VSSHUDIXCXMKSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 402.54, ALogP 4.38, HBA 5, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CC(C)(OC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1)c1cc(N)on1
InChIKey: DHKPUFSJXNHFGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 351.9 nM (pChEMBL 6.449999809265137)
Descriptors: MW 385.46, ALogP 4.19, HBA 7, HBD 1, PSA 100.47, QED 0.71
Compound (SMILES): COCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: GHVRZHSSLXEEAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 293.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 457.57, ALogP 4.71, HBA 7, HBD 1, PSA 95.71, QED 0.46
Compound (SMILES): CCOCCOCC(C)(C)c1cc(NC(=O)c2ccc(C3CCCC3)c(OCC3CC3)n2)on1
InChIKey: WSDYEBITFNEXBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 263.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.6, ALogP 5.1, HBA 7, HBD 1, PSA 95.71, QED 0.41
Compound (SMILES): CC(C)(Cc1nnc(-c2ccc(F)cc2)o1)NC(=O)c1ccc(C2CCCC2)c(OCC2CC2)n1
InChIKey: FXPPWHQZVZRKJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 416.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 478.57, ALogP 5.47, HBA 6, HBD 1, PSA 90.14, QED 0.44
Compound (SMILES): CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CC(O[11CH3])C2)c(OCC2CC2)n1
InChIKey: IXMCJACYFJDRFX-NUTRPMROSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.52, ALogP 2.56, HBA 7, HBD 1, PSA 89.99, QED 0.55
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ccn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: IECAJDRYPXWHHV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) transfected in 293T cells assessed as autophosporylated level by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.56, ALogP 7.69, HBA 7, HBD 1, PSA 73.97, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5ncn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: IFZYMCHDYMUGNV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5nnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: AEXYDYPBGQQOMN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 579.54, ALogP 6.48, HBA 9, HBD 1, PSA 99.75, QED 0.23
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cn(-c6ccccc6)nc5C(F)(F)F)cc4F)c3s2)c1
InChIKey: CSHKPXBUKCDALG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 578.55, ALogP 7.09, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccc(F)cc6)c5C(F)(F)F)cc4F)c3s2)c1
InChIKey: FGJHVCDRNKYQFS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylation of c-Met in human MKN45 cells
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 596.54, ALogP 7.22, HBA 8, HBD 1, PSA 86.86, QED 0.21
Compound (SMILES): CN(C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(Oc2ccnc3cc(-c4cn(C)cn4)sc23)c(F)c1
InChIKey: IUTCFJHADZKYIN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human c-Met
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 592.58, ALogP 7.11, HBA 8, HBD 0, PSA 78.07, QED 0.19
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O
InChIKey: YTOKTTBRIHJKPM-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.4, ALogP 3.24, HBA 6, HBD 1, PSA 85.6, QED 0.31
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2ccccc2c1=O
InChIKey: UPJZJOAUFLFFAR-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 395.39, ALogP 3.38, HBA 6, HBD 1, PSA 85.6, QED 0.3
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: AXBDRFACJXFODH-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 411.84, ALogP 3.89, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(O)cc2)c2ccccc2c1=O
InChIKey: JCCWCXMRNUAYBR-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.4, ALogP 2.94, HBA 7, HBD 2, PSA 105.83, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(OC)cc2)c2ccccc2c1=O
InChIKey: XDMSLVGLWUVLII-MTJSOVHGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 407.42, ALogP 3.25, HBA 7, HBD 1, PSA 94.83, QED 0.28
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIKey: QWECZBREVBCTCX-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 422.39, ALogP 3.15, HBA 8, HBD 1, PSA 128.74, QED 0.15
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2F)c2ccccc2c1=O
InChIKey: TZYMECIYSLSUBI-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)ccc2F)c2ccccc2c1=O
InChIKey: MDOLRBOPPPLIMG-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2)c2ccccc2c1=O
InChIKey: UDQZFTYBECUPCF-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)cc(F)c2)c2ccccc2c1=O
InChIKey: MISUNRRVLNCETN-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 413.38, ALogP 3.52, HBA 6, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIKey: UCSUAQNEKFOESW-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybrid as substrate by fluorescence spectrometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.29, ALogP 4.54, HBA 6, HBD 1, PSA 85.6, QED 0.26
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(Cl)cccc2Cl)c2ccccc2c1=O
InChIKey: ZHFWYUVCCMCTNX-JMIUGGIZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 446.29, ALogP 4.54, HBA 6, HBD 1, PSA 85.6, QED 0.26