lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1
InChIKey: PXPLKMFHHHUTQC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.73, ALogP 5.91, HBA 9, HBD 2, PSA 66.8, QED 0.19
Compound (SMILES): N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCc2ccccn2)n1-c1ccccc1
InChIKey: HSLIEMAQTNQWBO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.7, ALogP 6.55, HBA 9, HBD 2, PSA 76.45, QED 0.23
Compound (SMILES): N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCc2cccnc2)n1-c1ccccc1
InChIKey: PGJQLGDALBBILA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.7, ALogP 6.55, HBA 9, HBD 2, PSA 76.45, QED 0.23
Compound (SMILES): N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: GWJXNWMIQJENFT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 593.18, ALogP 7.85, HBA 8, HBD 2, PSA 63.56, QED 0.19
Compound (SMILES): N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCCc2ccccn2)n1-c1ccccc1
InChIKey: XSXFZUMCLUGGLS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.72, ALogP 6.59, HBA 9, HBD 2, PSA 76.45, QED 0.22
Compound (SMILES): N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCCc2ccncc2)n1-c1ccccc1
InChIKey: LEFGQUVWEIFTAJ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.72, ALogP 6.59, HBA 9, HBD 2, PSA 76.45, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): COCO[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: KBPPMMMKJPYVTI-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.29, ALogP 4.19, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): COCO[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: SWQHVRSNSNSTAN-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.29, ALogP 4.19, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): O[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: QKJRFLUTHQWBPG-IRXDYDNUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 297.33, ALogP 2.93, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: FUDQEWMPINDILM-IRXDYDNUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 358.24, ALogP 3.56, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: FZMGJYBCPDAGRU-IRXDYDNUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 358.24, ALogP 3.56, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CC(=O)O[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: RHGAFWMGLUFSHI-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 339.37, ALogP 3.51, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): CC(=O)O[C@@H](c1ccc(Br)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: HWIBXSYJGNHKPQ-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.28, ALogP 4.13, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): CC(=O)O[C@@H](c1ccccc1)[C@@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: NYNDDIOBHLATMH-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.28, ALogP 4.13, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COCO[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIKey: XRZDGWACZRLVHP-MOPGFXCFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.39, ALogP 3.56, HBA 5, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): COCO[C@@H](c1ccc(Br)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIKey: KBPPMMMKJPYVTI-MOPGFXCFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.29, ALogP 4.19, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): COCO[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: SWQHVRSNSNSTAN-MOPGFXCFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.29, ALogP 4.19, HBA 5, HBD 0, PSA 49.17, QED 0.53
Compound (SMILES): O[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIKey: QKJRFLUTHQWBPG-SJORKVTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 297.33, ALogP 2.93, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O[C@@H](c1ccc(Br)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIKey: FUDQEWMPINDILM-SJORKVTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.24, ALogP 3.56, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): O[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: FZMGJYBCPDAGRU-SJORKVTESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.24, ALogP 3.56, HBA 4, HBD 1, PSA 50.94, QED 0.76
Compound (SMILES): CC(=O)O[C@@H](c1ccc(F)cc1)[C@H](Cn1ccnn1)c1ccccc1
InChIKey: RHGAFWMGLUFSHI-MOPGFXCFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.37, ALogP 3.51, HBA 5, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): CC(=O)O[C@@H](c1ccccc1)[C@H](Cn1ccnn1)c1ccc(Br)cc1
InChIKey: NYNDDIOBHLATMH-MOPGFXCFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 400.28, ALogP 4.13, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COCO[C@@H](c1ccc(F)cc1)[C@@H](Cn1ccnn1)c1ccccc1
InChIKey: XRZDGWACZRLVHP-OALUTQOASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using O-dibenzylfluorescein benzyl ester as substrate by fluorometric assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 341.39, ALogP 3.56, HBA 5, HBD 0, PSA 49.17, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2nc(C)cs2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc(C)cs2)=C(C)N1
InChIKey: IVXCNRHTQLUUGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 510.6, ALogP 4.64, HBA 9, HBD 3, PSA 139.15, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](C)CN[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MYLKHFCVGCNZEA-HYMXPJNISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 877.99, ALogP -2.15, HBA 12, HBD 12, PSA 367.64, QED 0.04
Compound (SMILES): CC1=C(C(=O)Nc2nc(C)cs2)C(c2ccco2)C(C(=O)Nc2nc(C)cs2)=C(C)N1
InChIKey: AARJXZHQDZOZNY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.57, ALogP 4.32, HBA 8, HBD 3, PSA 109.15, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2nc(C)cs2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2nc(C)cs2)=C(C)N1
InChIKey: XWAJPVODLLDVJM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.6, ALogP 4.64, HBA 9, HBD 3, PSA 139.15, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1
InChIKey: GOUFYFHFZLVZCB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE-1 using SEVNLDAEFK as substrate after 90 mins by FRET assay
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 582.67, ALogP 6.33, HBA 9, HBD 3, PSA 139.15, QED 0.16
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3c(Br)cccc3cc-2c(=O)[nH]1
InChIKey: RTONMUYJMUVBKY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.63, ALogP 3.59, HBA 4, HBD 1, PSA 67.75, QED 0.49
Compound (SMILES): O=c1nc2n(-c3ccccc3)c3c(Br)cccc3cc-2c(=O)[nH]1
InChIKey: GGFUKLFNBYOFFR-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.19, ALogP 2.94, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Cl)cc3)c2c1
InChIKey: XFTIZRUCGSRBMA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.77, ALogP 3.14, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): O=c1nc2n(-c3cccc(F)c3)c3c(Cl)cccc3cc-2c(=O)[nH]1
InChIKey: GFQMVLSKRBIQSS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.73, ALogP 2.97, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): O=c1nc2n(-c3cccc(Cl)c3)c3c(Cl)cccc3cc-2c(=O)[nH]1
InChIKey: ONLYFDZWVSVUGC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.18, ALogP 3.49, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): O=c1nc2n(-c3ccc(Cl)cc3)c3c(Cl)cccc3cc-2c(=O)[nH]1
InChIKey: CRIJYCLTRQPCGQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 358.18, ALogP 3.49, HBA 4, HBD 1, PSA 67.75, QED 0.53
Compound (SMILES): O=c1nc2n(-c3ccccc3F)c3ccc(Cl)cc3cc-2c(=O)[nH]1
InChIKey: JCQRDHZYTHADIZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.73, ALogP 2.97, HBA 4, HBD 1, PSA 67.75, QED 0.54
Compound (SMILES): O=c1nc2n(Cc3ccccc3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: KJINGTBKIBXJOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.32, ALogP 3.26, HBA 4, HBD 1, PSA 67.75, QED 0.55
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cccc(C(F)(F)F)c32)cc1
InChIKey: QDTZUKDTZXNOEL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 371.32, ALogP 3.51, HBA 4, HBD 1, PSA 67.75, QED 0.52
Compound (SMILES): Cc1cccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cccc(C(F)(F)F)c32)c1
InChIKey: GLKMTIUJPKJOIS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 371.32, ALogP 3.51, HBA 4, HBD 1, PSA 67.75, QED 0.52
Compound (SMILES): O=c1nc2n(-c3cccc(F)c3)c3c(C(F)(F)F)cccc3cc-2c(=O)[nH]1
InChIKey: WSYOYZZDJDQAEU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged HDM2 (unknown origin) assessed as p53 ubiquitination by Western blot analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.28, ALogP 3.34, HBA 4, HBD 1, PSA 67.75, QED 0.41
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1
InChIKey: ALDLRFRHDGPXCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.4, ALogP 5.22, HBA 5, HBD 1, PSA 98.27, QED 0.37
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCC.Cl
InChIKey: NDNNDVLIBBORKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyrosine kinase in human A431 cell membranes
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 343.81, ALogP 4.82, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.Cl.Cl
InChIKey: NCYZHKYGOQPNHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant serotonin 5-HT2A receptor expressed in CHO-K1 cells
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.65, ALogP 3.8, HBA 6, HBD 2, PSA 73.63, QED 0.46
Compound (SMILES): Cl.Cl.Clc1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIKey: OFQAZWPWYDIUJR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.86, ALogP 3.84, HBA 4, HBD 1, PSA 41.05, QED 0.87
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: AAPCIKCEIFOIKR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 350.89, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCCC2)CC1)c1ccc(Cl)cc1
InChIKey: PTDPWWOSYLYAPX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.87, ALogP 3.39, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C.Cl
InChIKey: SIEYLFHKZGLBNX-PKLMIRHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild-type human ERG channel expressed in HEK293 cells assessed as blockade of potassium tail current by whole-cell patch clamp technique
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 288.44, ALogP 3.9, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1.Cl
InChIKey: AUNFTMUFEYXHBS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at rat SERT
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1.Cl.Cl.Cl
InChIKey: PJSWSDFLUFSHJE-IWKPGGAHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C.Cl
InChIKey: HPXNPYWRXHOUDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A expressed in CHOK1 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.43, ALogP 4.86, HBA 4, HBD 1, PSA 40.51, QED 0.56
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.Cl
InChIKey: OCTLVIDKCBIVMN-CVHDTDHSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@H](N[C@@H](CCc2ccccc2)C(=O)O)Cc2ccccc21
InChIKey: LYYPWASZNFYNPC-MCJVGQIASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 382.42, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): Cl.Cl.Clc1ccccc1-c1ccc(NCCC2CCN(Cc3ccccc3)CC2)nn1.O
InChIKey: SBTXFFDLQZJXJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: In vitro inhibition of electric eel acetylcholinesterase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.96, ALogP 5.51, HBA 4, HBD 1, PSA 41.05, QED 0.56
Compound (SMILES): Cl.Cl.O=C1OCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: NBPOREIXFPLMGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.95, ALogP 4.13, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cl.Cl.O=C1CCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: HLACQUMPUMJETO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.98, ALogP 4.3, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: WSAMXOVFGUGSQC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 338.88, ALogP 3.44, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): C=C(Cl)CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: AIHKKTSTCWHIBE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.26, ALogP 3.2, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): C#CC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: RNKMGMDCLOSCDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 346.86, ALogP 2.86, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): CCC(C)(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: DMKSAHFLJOVCKH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 350.89, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CCCC(CCC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: XJVVSMBVDXMXEX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.94, ALogP 4.42, HBA 3, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CC2)CC1)c1ccc(Cl)cc1
InChIKey: VWPLAIKIXNKOEN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 320.82, ALogP 2.61, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)c1ccc(Cl)cc1
InChIKey: FUPZCVRGFQLYCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 362.9, ALogP 3.78, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCCCCCC2)CC1)c1ccc(Cl)cc1
InChIKey: LWUIIYTWNSOUGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.96, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(CC2CC2)CC1)c1ccc(Cl)cc1
InChIKey: UXYKMVALJGEGTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 334.85, ALogP 2.86, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CC(C)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.Cl
InChIKey: TUPHTYMLCAXDQJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 322.84, ALogP 2.86, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCOCC2)CC1)c1ccc(Cl)cc1
InChIKey: GHKHVHPXOWHHLB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 364.87, ALogP 2.63, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCCCCC2)CC1)c1ccc(Cl)cc1
InChIKey: MZSUIUYJTFQBJZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.93, ALogP 4.17, HBA 3, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): Cl.O=C(CCC(=O)N1CCN(C2CCC2)CC1)c1ccc(Cl)cc1
InChIKey: OKHIDFAYJROTRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 334.85, ALogP 3, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cl.Cl.Clc1cn2ccnc2c(N2CCNCC2)n1
InChIKey: ZAWBLLPFYFRFJG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor was determined in calf cerebral cortex homogenates using [3H]prazosin as radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 237.69, ALogP 0.79, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): Cl.Cl.OCCN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1
InChIKey: XYMMYIPOWNNPDI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.34, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCNCC1.Cl
InChIKey: UBBYQZKXXIHLOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.88, ALogP 4.55, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: RSCXPTZWWPIUDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3cc(O)c(Cl)cc3F)ncnc2cc1OCC1CCN(C)CC1.Cl
InChIKey: YFJCGABCABZPAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.91, ALogP 4.6, HBA 7, HBD 2, PSA 79.74, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCCC1.Cl
InChIKey: QGBNUIMADVIGOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1.Cl
InChIKey: HIBNGLIASZFPPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat brain 5HT1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.99, ALogP 2.09, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): Cl.O=c1[nH]c(Cl)c(-c2cccnc2)c(=O)[nH]1
InChIKey: DGKMJYDNSAPXMA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human recombinant thymidine phosphorylase expressed in V79 cells
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 223.62, ALogP 0.78, HBA 3, HBD 2, PSA 78.61, QED 0.7
Compound (SMILES): CN(CCOC(=O)CCCCC(=O)OCCN(C)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2.Cl.Cl
InChIKey: IPKALBKKDBGQDW-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha decantation activity
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 821.76, ALogP 7.33, HBA 12, HBD 0, PSA 128.86, QED 0.07
Compound (SMILES): Cc1ccc2nc(/C=C/c3ccc(Cl)cc3)nc(N[C@H]3CCCC[C@H]3N)c2c1.Cl.Cl
InChIKey: ZXJQGKIGIWEJFP-GOWQOZQQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.93, ALogP 5.44, HBA 4, HBD 2, PSA 63.83, QED 0.62
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1
InChIKey: SIBQGTBYRHKZRI-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CCC2)cc1.Cl
InChIKey: FSEADMLMVAZEPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.44, ALogP 6.55, HBA 4, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1
InChIKey: ZFNBDTQILHUYLU-FTBISJDPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2Cl)cc1)COc1ccccc1
InChIKey: HRPJDGAVITVTDT-BDQAORGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.Cl.O=C(CCc1ccc2nc(-c3ccccc3)c3c(c2c1)OCCC3)NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LOFGNHFVZDUKLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 633.24, ALogP 8.64, HBA 5, HBD 2, PSA 76.14, QED 0.14
Compound (SMILES): Cl.NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CC(=O)O)CC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: PUFSJOGNSTYZDI-ASSPLGMUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 675.19, ALogP 0.1, HBA 10, HBD 7, PSA 251.32, QED 0.12
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)CC(=O)O.Cl
InChIKey: OGHHZHFGNUQZHL-XXRBRTKDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 583.06, ALogP 1.08, HBA 7, HBD 5, PSA 196.2, QED 0.19
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N1CCC[C@H]1C(=O)O.Cl
InChIKey: LKQXESLCHXZTEO-NAGNLMCHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 651.18, ALogP 2.49, HBA 8, HBD 4, PSA 185.2, QED 0.16
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)NCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N(CC(=O)O)C2Cc3ccccc3C2)ccc1Cl
InChIKey: BXEUTDLUDQQXLK-OCPPCWRMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 699.23, ALogP 3.01, HBA 7, HBD 5, PSA 196.2, QED 0.13
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](CCCCNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N(CC(=O)O)C1Cc2ccccc2C1.Cl
InChIKey: ATIBNGRTVCHCKC-PNXDLZEOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 727.28, ALogP 3.49, HBA 8, HBD 4, PSA 185.2, QED 0.11
Compound (SMILES): Cl.NS(=O)(=O)c1cc(C(=O)NCCCC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O)ccc1Cl
InChIKey: VGGBMAATHKTAAR-RGRVRPFLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 623.13, ALogP 2.01, HBA 7, HBD 5, PSA 196.2, QED 0.18
Compound (SMILES): CCOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCCCC[C@H](C(=O)O)N(Cc1ccccc1)C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)OCC.Cl
InChIKey: TUJMQZSQFOXCEC-LQCAPSNESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 759.32, ALogP 4.77, HBA 10, HBD 4, PSA 194.43, QED 0.09
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N(CCCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1)CC(=O)O.Cl
InChIKey: YJWBZRZGVGLYKJ-JNDAYTCCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme(ACE)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 646.14, ALogP 0.77, HBA 9, HBD 6, PSA 225.3, QED 0.17
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: JWMBDFBXVNJSMO-OWOJBTEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.93, ALogP 3.78, HBA 7, HBD 1, PSA 79.82, QED 0.55
Compound (SMILES): O=C(/C=C/CN1CCOCC1)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: LSCYWBZWOOITKQ-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 40 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 590.06, ALogP 5.36, HBA 8, HBD 1, PSA 89.05, QED 0.27
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: KPLGROMQFNWKJK-QPJJXVBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.02, ALogP 5.59, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): Fc1ccc(Nc2ncnc3cc4c(cc23)NCCO4)cc1Cl
InChIKey: MATORVNODLEICJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 5 mins prior to ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 330.75, ALogP 3.97, HBA 5, HBD 2, PSA 59.07, QED 0.74
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccno3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: FFDGBYCTZXREGP-VWLOTQADSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.49, ALogP 6.07, HBA 5, HBD 2, PSA 93.46, QED 0.2
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccc(-c4nnn[nH]4)cc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: AGFBRJLGKYFTAT-LJAQVGFWSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by SPA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.58, ALogP 6.27, HBA 6, HBD 3, PSA 121.89, QED 0.11
Compound (SMILES): CCn1nnc(C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)n1
InChIKey: YTDRWNDMSGPTFZ-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by SPA assay
Measurement: IC50 = 33330 nM (pChEMBL 4.480000019073486)
Descriptors: MW 553.51, ALogP 5.61, HBA 6, HBD 1, PSA 81.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-DMRSJCKZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from Sprague-Dawley rat brain alpha7 nAChR after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83
Compound (SMILES): COc1ccc(CC2C(c3cccnc3)=N[C@@H]3CC[C@H]2C3)c(OC)c1
InChIKey: GPGGKQZICYGAAI-WATMCTIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from Sprague-Dawley rat brain alpha7 nAChR after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 336.44, ALogP 3.93, HBA 4, HBD 0, PSA 43.71, QED 0.83
Compound (SMILES): Oc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OLCHJCXINICUTI-HMZVSMPESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from Sprague-Dawley rat brain alpha7 nAChR after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 292.38, ALogP 3.62, HBA 3, HBD 1, PSA 45.48, QED 0.94
Compound (SMILES): Nc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
InChIKey: OSXVPYQOIYICJC-NAVMLSPISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from Sprague-Dawley rat brain alpha7 nAChR after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 291.4, ALogP 3.49, HBA 3, HBD 1, PSA 51.27, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc2c(N3CCNCC3)ccnc2c1
InChIKey: BVERGOAQAVGIGE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis in presence of maltose neopentyl glycol
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.28, ALogP 2.66, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 adrenoceptor expressed in insect Sf9 cells by surface plasmon resonance analysis
Measurement: Kd = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88