lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCO2
InChIKey: OLSXSUXZOLBVQZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 365.46, ALogP 4.35, HBA 6, HBD 1, PSA 70.26, QED 0.6
Compound (SMILES): Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCO2
InChIKey: ZRQBUFWZLIUDMG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.49, ALogP 4.74, HBA 6, HBD 1, PSA 70.26, QED 0.57
Compound (SMILES): Cc1ccc2cc1-c1cc(nc(N)n1)Sc1cccc(c1)OCCCCCO2
InChIKey: FJBGJCSHJVGHFD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.51, ALogP 5.13, HBA 6, HBD 1, PSA 70.26, QED 0.53
Compound (SMILES): Nc1nc2cc(n1)-c1cc(c(Cl)cc1Cl)OCCCCOc1cccc(c1)S2
InChIKey: FLKKRILCGIEOOD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.35, ALogP 5.74, HBA 6, HBD 1, PSA 70.26, QED 0.46
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1
InChIKey: HDKDXSZAJVZYLD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.51, ALogP 4.01, HBA 6, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCCOc1cccc(c1)Sc1cc-2nc(N)n1
InChIKey: INCKCPRNUKUIPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 420.54, ALogP 4.4, HBA 6, HBD 2, PSA 90.13, QED 0.52
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCCCOc1cccc(c1)Sc1cc-2nc(N)n1
InChIKey: YWAQMMAZMRHPRU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 434.57, ALogP 4.79, HBA 6, HBD 2, PSA 90.13, QED 0.49
Compound (SMILES): COc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1
InChIKey: ZEZZQOYWCJVUGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 422.51, ALogP 3.71, HBA 7, HBD 2, PSA 99.36, QED 0.58
Compound (SMILES): CCOc1cc(C)c2cc1C(=O)NCCCOc1cccc(c1)Sc1cc-2nc(N)n1
InChIKey: KQLVKINWYAUYRA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 436.54, ALogP 4.1, HBA 7, HBD 2, PSA 99.36, QED 0.58
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCNC(=O)CCSc1cc-2nc(N)n1
InChIKey: OMFBVBRFVYLRQT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 385.49, ALogP 2.07, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIKey: NZXRBMGZTMJGCP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 399.52, ALogP 2.46, HBA 6, HBD 3, PSA 110, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc1cc-2nc(N)n1
InChIKey: DNNLUHZMPFRCHW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 413.55, ALogP 2.85, HBA 6, HBD 3, PSA 110, QED 0.57
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCNC(=O)CCCSc1cc-2nc(N)n1
InChIKey: RWFCWVOENLNUSF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 385.49, ALogP 2.07, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCCC(=O)NCCSc1cc-2nc(N)n1
InChIKey: KFUZNVDPYTWWDQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 385.49, ALogP 2.07, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCOC(=O)NCCSc1cc-2nc(N)n1
InChIKey: OCXHPRWGVPUSAP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 387.47, ALogP 1.9, HBA 7, HBD 3, PSA 119.23, QED 0.59
Compound (SMILES): Cc1cc(C)c2cc1C(=O)NCCNC(=O)OCCSc1cc-2nc(N)n1
InChIKey: WQRBZIPHNFHQBO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminus biotinylated human Hsp90 alpha by surface plasmon resonance assay
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 387.47, ALogP 1.9, HBA 7, HBD 3, PSA 119.23, QED 0.59
Compound (SMILES): O=C(O)c1ccc(Nc2ncnc3[nH]cnc23)cc1
InChIKey: HIPVRKVLPDDNQM-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by SYBR-GOLD staining based fluorimetric analysis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 255.24, ALogP 1.79, HBA 5, HBD 3, PSA 103.79, QED 0.66
Compound (SMILES): Nc1nc(Nc2cccc(O)c2)c2nc[nH]c2n1
InChIKey: FFNYAHHFNQZRGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 242.24, ALogP 1.38, HBA 6, HBD 4, PSA 112.74, QED 0.54
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1
InChIKey: JPVDTQHICMAEST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 305.14, ALogP 2.44, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): CCC(=O)c1cccc(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: BVILTYTYHCGBMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.31, ALogP 2.27, HBA 6, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N)nc3[nH]cnc23)cc1OC
InChIKey: YBARUCSMZRAWCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 286.3, ALogP 1.7, HBA 7, HBD 3, PSA 110.97, QED 0.67
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)c2nc[nH]c2n1
InChIKey: SSBDEGSAVYKWMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2nc[nH]c2n1
InChIKey: WZARUZRRIMOQSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 278.68, ALogP 2.47, HBA 5, HBD 3, PSA 92.51, QED 0.67
Compound (SMILES): COc1cc(Nc2nc(N)nc3[nH]cnc23)cc(OC)c1OC
InChIKey: YYGKNHXJSASKNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 316.32, ALogP 1.7, HBA 8, HBD 3, PSA 120.2, QED 0.65
Compound (SMILES): Nc1nc(Nc2ccc(Cl)c(Cl)c2)c2nc[nH]c2n1
InChIKey: VWCBMKZYMUNGPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.13, ALogP 2.99, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)c2nc[nH]c2n1
InChIKey: ISRYURDNPNYEFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.69, ALogP 2.33, HBA 5, HBD 3, PSA 92.51, QED 0.66
Compound (SMILES): Nc1nc(Nc2cccc(C(F)(F)F)c2)c2nc[nH]c2n1
InChIKey: AHMKXMQGWWYHEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 294.24, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.68
Compound (SMILES): c1nc2c(Nc3ccc4c(c3)OCCO4)nc(Nc3ccc4c(c3)OCCO4)nc2[nH]1
InChIKey: WAWYOKYUWRZFQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 418.41, ALogP 3.38, HBA 9, HBD 3, PSA 115.44, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(N)nc3[nH]cnc23)cc(OC)c1
InChIKey: OFOQXZGRMZMUIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.3, ALogP 1.7, HBA 7, HBD 3, PSA 110.97, QED 0.67
Compound (SMILES): Nc1nc(Nc2ccccc2O)c2nc[nH]c2n1
InChIKey: CYUJSASJOIJARY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.24, ALogP 1.38, HBA 6, HBD 4, PSA 112.74, QED 0.5
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3[nH]cnc23)cc1
InChIKey: YGAFSGBWQFHVRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.28, ALogP 2.05, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): Cc1ccc(Nc2nncc3c(-c4ccc(O)cc4)cccc23)cc1
InChIKey: WRSYCAPFKMIFHZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF by high-throughput assay
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Oc1ccc([C@@H]2c3c(O)cc(O)cc3[C@H]3c4c(cc(O)c5c4[C@@H]2[C@H](c2ccc(O)cc2)[C@H]5c2cc(O)cc(O)c2)O[C@@H]3c2ccc(O)cc2)cc1
InChIKey: MBGBQHRAJPLAPN-RLNRUITGSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of alpha-glucosidase activity of sucrase in rat small intestinal brush border membrane fraction using maltose as substrate after 30 mins
Measurement: IC50 = 88900 nM (pChEMBL 4.050000190734863)
Descriptors: MW 680.71, ALogP 7.76, HBA 9, HBD 8, PSA 171.07, QED 0.09
Compound (SMILES): O=C1c2cc(O)cc3oc(-c4ccc(O)cc4)c(c23)-c2cc(O)cc(O)c2[C@@H]1c1ccc(O)cc1
InChIKey: HMIFNEKPRFKIQX-QHCPKHFHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 466.45, ALogP 5.62, HBA 7, HBD 5, PSA 131.36, QED 0.23
Compound (SMILES): O=C1c2cc(O)cc(O)c2[C@H](c2ccc(O)cc2)[C@H](O)c2cc(O)cc(O)c21
InChIKey: QLUPKRIWOVDUPU-FXAWDEMLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.35, ALogP 2.62, HBA 7, HBD 6, PSA 138.45, QED 0.38
Compound (SMILES): OC[C@H]1O[C@@H](c2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ISYJYFWUXHMCFY-PTWGIPGOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.39, ALogP 0.49, HBA 8, HBD 7, PSA 150.84, QED 0.37
Compound (SMILES): OC[C@H]1O[C@@H](c2c(O)cc(O)cc2/C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ISYJYFWUXHMCFY-YQNXQPKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase using DL-glyceraldehyde as substrate after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.39, ALogP 0.49, HBA 8, HBD 7, PSA 150.84, QED 0.37
Compound (SMILES): O=C(O)/C=C/C12C=C(O)C(=O)C=C1C(=O)C1=Cc3cc(O)c(O)cc3O[C@@H](c3ccc(O)c(O)c3)[C@@H]12
InChIKey: CILKNIHLGBJDEL-CNYGKTGZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as inhibition of PGE2 production using arachidonic acid as substrate after 10 mins by ELISA
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 490.42, ALogP 2.8, HBA 9, HBD 6, PSA 181.82, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@H](c1cc(O)cc(O)c1)[C@H](C(=O)O)O2
InChIKey: DCEUKJMFFBNQJQ-HTYNWGMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immunoassay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.3, ALogP 2.16, HBA 6, HBD 4, PSA 133.52, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@@H](C(=O)O)[C@@H](c1cc(O)cc(O)c1)O2
InChIKey: BYYNTQBNEZMCAR-HTYNWGMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as inhibition of PGE2 production using arachidonic acid as substrate after 10 mins by ELISA
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 358.3, ALogP 2.16, HBA 6, HBD 4, PSA 133.52, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc2c(c1)O[C@@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: XOLNJKHCNSNACU-IZYLRLOCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as inhibition of PGE2 production using arachidonic acid as substrate after 10 mins by ELISA
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 358.3, ALogP 2.16, HBA 6, HBD 4, PSA 133.52, QED 0.48
Compound (SMILES): O=C1O[C@@H](c2ccc(O)c(O)c2)[C@H](C(=O)O)/C1=C\c1ccc(O)c(O)c1
InChIKey: OIVDIVRTEKNHDH-HYWCFLMXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 assessed as inhibition of PGE2 production using arachidonic acid as substrate after 10 mins by ELISA
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.3, ALogP 1.89, HBA 7, HBD 5, PSA 144.52, QED 0.32
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)n1C)C(=O)O
InChIKey: CRGWCHJVKVUYFJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 382.45, ALogP 3.3, HBA 6, HBD 2, PSA 97.11, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3nnc(SC(C)C(=O)O)n3C)cc2)cc1
InChIKey: UQXUOPDOOLWWND-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.47, ALogP 3.61, HBA 6, HBD 2, PSA 97.11, QED 0.62
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)n1C)C(=O)O
InChIKey: GNONYCVIRMFUNY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.51, ALogP 4.45, HBA 6, HBD 2, PSA 97.11, QED 0.44
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3cc4ccccc4s3)cc2)n1C)C(=O)O
InChIKey: PEPOAWDFVNSKMB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.53, ALogP 4.51, HBA 7, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: WWMLVGNQRBNFRK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.34, ALogP 4.61, HBA 6, HBD 2, PSA 97.11, QED 0.53
Compound (SMILES): CC(Sc1nnc(-c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: RRTDYMUXCLOSQS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.36, ALogP 4.54, HBA 6, HBD 2, PSA 97.11, QED 0.5
Compound (SMILES): Cn1c(SC(C(=O)O)c2ccccc2)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: HCVRAOLSBVFSFU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.41, ALogP 5.96, HBA 6, HBD 2, PSA 97.11, QED 0.3
Compound (SMILES): CCC(Sc1nnc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)n1C)C(=O)O
InChIKey: IVPUYBNYFDUOIJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1-mediated triglyceride synthesis n mouse 3T3L1 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.36, ALogP 5, HBA 6, HBD 2, PSA 97.11, QED 0.48
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)CN(C)C)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: SUYGFOIHVCODJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 583.07, ALogP 3.78, HBA 8, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(C)=O)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: XYOPQVWEXJZQCI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 540, ALogP 4.24, HBA 7, HBD 5, PSA 137.14, QED 0.32
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)COC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: QCTMPQBRINMINO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: ILEFGGNDNBDVKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)C(NC(=O)OC)CC3(C)C)ncc1Cl.O=C(O)C(F)(F)F
InChIKey: BMMWMYXOCBSSCZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-GOSISDBHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)C(F)(F)F)CC3(C)C)ncc1Cl
InChIKey: GGJPKPHOWZDYAP-SFHVURJKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 593.97, ALogP 4.78, HBA 7, HBD 5, PSA 137.14, QED 0.26
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-HXUWFJFHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)COC)CC3(C)C)ncc1Cl
InChIKey: ITBJAHYMMJZDJN-FQEVSTJZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 570.03, ALogP 3.87, HBA 8, HBD 5, PSA 146.37, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-JOCHJYFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIKey: HGSNUBHWAMMKIR-QFIPXVFZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.08, ALogP 4.91, HBA 7, HBD 5, PSA 140.38, QED 0.27
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-LJQANCHMSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@@H](NC(=O)OC)CC3(C)C)ncc1Cl
InChIKey: XMKAFTZMVDNUII-IBGZPJMESA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in baculovirus system using phospholipase C-gamma as substrate after 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 556, ALogP 4.46, HBA 8, HBD 5, PSA 146.37, QED 0.3
Compound (SMILES): CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1Cl)c1ccccc1
InChIKey: XPXKFXNVIAOBEI-HKUYNNGSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.87, ALogP 5.31, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1I
InChIKey: BCQCONAZRLELLX-WMZOPIPTSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 488.29, ALogP 4.92, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1I)c1ccccc1
InChIKey: NVMKECIXYGQWGJ-HKUYNNGSSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine uptake preincubated for 1 mins measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 502.32, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1[125I])c1ccccc1
InChIKey: NVMKECIXYGQWGJ-XJDUUOHVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Binding affinity to GlyT1 in rat cortical brain homogenate after 60 mins by gamma counting
Measurement: Kd = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.32, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3ncccc23)c1
InChIKey: FZBAOOQVQXATRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1
InChIKey: QWNIWQCTNAQHAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 436.26, ALogP 4.72, HBA 7, HBD 1, PSA 105.3, QED 0.44
Compound (SMILES): NCc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3ncccc23)c1Cl
InChIKey: CUYHWBGVPXGMKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 474.74, ALogP 4.96, HBA 7, HBD 2, PSA 107.53, QED 0.37
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2n[nH]c3nc(N)ccc23)c1
InChIKey: RUEZUQUJOIHYNQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.29, ALogP 4.91, HBA 7, HBD 2, PSA 118.43, QED 0.4
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3Cc2n[nH]c3nc(N)ccc23)c1
InChIKey: YQELPLJAHMWKIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.28, ALogP 4.3, HBA 8, HBD 2, PSA 131.32, QED 0.42
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2ncn3Cc2n[nH]c3ncccc23)c1
InChIKey: QAPCSQPQKODCBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2[nH]c(=O)n3Cc2n[nH]c3ncccc23)c1
InChIKey: VMIZKGHVRRVRJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 451.27, ALogP 4.62, HBA 6, HBD 2, PSA 112.38, QED 0.41
Compound (SMILES): Cc1nc2c(Oc3cc(Cl)cc(C#N)c3)c(Cl)ccc2n1Cc1n[nH]c2ncccc12
InChIKey: DOZYEMHHUBHJLI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 449.3, ALogP 5.64, HBA 6, HBD 1, PSA 92.41, QED 0.38
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2c(Cl)nn3Cc2n[nH]c3ncccc23)c1
InChIKey: QNDVBRRFKQCCLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.72, ALogP 5.98, HBA 6, HBD 1, PSA 92.41, QED 0.35
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)nnn3Cc2n[nH]c3ncccc23)c1
InChIKey: MMSBQOWVEGZLNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki > 900 nM (pChEMBL 6.046000003814697)
Descriptors: MW 436.26, ALogP 4.72, HBA 7, HBD 1, PSA 105.3, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc3c(cc2Cl)ncn3Cc2n[nH]c3ncccc23)c1
InChIKey: MCAOJHWGZUMVHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 435.27, ALogP 5.33, HBA 6, HBD 1, PSA 92.41, QED 0.41
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(NCc3n[nH]c4ncccc34)c(N)cc2Cl)c1
InChIKey: JPSHATBRSXMHDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 425.28, ALogP 5.12, HBA 6, HBD 3, PSA 112.64, QED 0.38
Compound (SMILES): Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: GERZTEWXMYZPMO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 3.46, HBA 6, HBD 1, PSA 85.6, QED 0.42
Compound (SMILES): Cc1c(CC(=O)OCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GABHWWZRGKUDMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.49, ALogP 3.07, HBA 6, HBD 1, PSA 85.6, QED 0.58
Compound (SMILES): Cc1c(CC(=O)OCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: BHIQGNHOQLOMNC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.51, ALogP 3.46, HBA 6, HBD 1, PSA 85.6, QED 0.42
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: XKGIWYZCTPXUJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 459.59, ALogP 3.66, HBA 7, HBD 1, PSA 85.6, QED 0.41
Compound (SMILES): CSc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: RZNAWVLVWJMDMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.05, HBA 7, HBD 1, PSA 85.6, QED 0.29
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCO)c2C)cc1
InChIKey: UMPZJQTXLJMIRY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.52, ALogP 2.94, HBA 7, HBD 1, PSA 94.83, QED 0.54
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OCCCO)c2C)cc1
InChIKey: ZRYAKPZQCKODEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.55, ALogP 3.33, HBA 7, HBD 1, PSA 94.83, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: DHWAYCUNDCOPLQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1-mediated PGE2 production in arachidonic acid-stimulated mouse J774 cells incubated for 15 mins prior to arachidonic acid-challenge by radioimmunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Clc1ccc(-c2nsc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: SQUYZYUNOGVBCT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.21, ALogP 5.18, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): Fc1ccc(-c2nsc(-c3ccc(F)cc3)n2)cc1
InChIKey: CUKRDQMDVHUUPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.3, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Brc1ccc(-c2nsc(-c3ccc(Br)cc3)n2)cc1
InChIKey: CLSWJTAZRCOTSN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.11, ALogP 5.4, HBA 3, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): COc1ccc(-c2nsc(-c3ccc(OC)cc3)n2)cc1
InChIKey: ZWUBAZHZOHYBLG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.37, ALogP 3.89, HBA 5, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): Brc1ccccc1-c1nsc(-c2ccccc2Br)n1
InChIKey: GZUZRRCPSISINW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.11, ALogP 5.4, HBA 3, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Clc1ccccc1-c1nsc(-c2ccccc2Cl)n1
InChIKey: YZJMJRZUCJHBTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.21, ALogP 5.18, HBA 3, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): FC(F)(F)c1ccc(-c2nsc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: IMTLWIQAKDILLJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.31, ALogP 5.91, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-c2nsc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIKey: XANZXNZYMWKKSF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.53, ALogP 6.47, HBA 3, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Ic1ccc(-c2nsc(-c3ccc(I)cc3)n2)cc1
InChIKey: AMVQYIYUEPPHLJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.11, ALogP 5.08, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): Ic1cccc(-c2nsc(-c3cccc(I)c3)n2)c1
InChIKey: XHKIHAMHAVLSMW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.11, ALogP 5.08, HBA 3, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): Fc1cccc(-c2nsc(-c3cccc(F)c3)n2)c1
InChIKey: UUTQMTPBPHVQGT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.3, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Fc1ccccc1-c1nsc(-c2ccccc2F)n1
InChIKey: QGNMWAGPBKAYJX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 274.3, ALogP 4.15, HBA 3, HBD 0, PSA 25.78, QED 0.7
Compound (SMILES): Brc1cccc(-c2nsc(-c3cccc(Br)c3)n2)c1
InChIKey: YBTWNEJNSBOKLJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.11, ALogP 5.4, HBA 3, HBD 0, PSA 25.78, QED 0.58
Compound (SMILES): Clc1cccc(-c2nsc(-c3cccc(Cl)c3Cl)n2)c1Cl
InChIKey: URISKVOAFZJBSB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.09, ALogP 6.49, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1cc(Cl)ccc1-c1nsc(-c2ccc(Cl)cc2C)n1
InChIKey: XDNSCFJLFWJLJR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.26, ALogP 5.8, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Cc1cccc(-c2nsc(-c3cccc(C)c3)n2)c1
InChIKey: DYOFWBYKRLQSFB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): FC(F)(F)c1ccccc1-c1nsc(-c2ccccc2C(F)(F)F)n1
InChIKey: MPDMGOZKRDEWLI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.31, ALogP 5.91, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): Clc1ccc(Cl)c(-c2nsc(-c3cc(Cl)ccc3Cl)n2)c1
InChIKey: KHNVRKLJUMOKEB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.09, ALogP 6.49, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Clc1ccc(-c2nsc(-c3ccc(Cl)c(Cl)c3)n2)cc1Cl
InChIKey: GGVPDKCYVPDEFS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.09, ALogP 6.49, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1-c1nsc(-c2cccc(Cl)c2C)n1
InChIKey: NADWWOCLZZZQSA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.26, ALogP 5.8, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Cc1ccc(-c2nsc(-c3ccc(C)cc3)n2)cc1
InChIKey: YSKSBJXPRHCRNP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.37, ALogP 4.49, HBA 3, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): c1ccc2cc(-c3nsc(-c4ccc5ccccc5c4)n3)ccc2c1
InChIKey: VXBICCDUTZYIMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.44, ALogP 6.18, HBA 3, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): CCCCc1ccc(-c2nsc(-c3ccc(CCCC)cc3)n2)cc1
InChIKey: OOWRLNBAZSZUEJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.53, ALogP 6.56, HBA 3, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): Cc1ccc(Cl)cc1-c1nsc(-c2cc(Cl)ccc2C)n1
InChIKey: DBTFSKDRLSUDSV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.26, ALogP 5.8, HBA 3, HBD 0, PSA 25.78, QED 0.59