lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: LOFJLBDIJJLJFZ-BTJSNGRKSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 531.25, ALogP -0.51, HBA 13, HBD 7, PSA 255.91, QED 0.2
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)CP(=O)(O)O)C[C@H]12
InChIKey: MKVTVJMTIVFNCE-LSAKBDTQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.25, ALogP -0.85, HBA 12, HBD 7, PSA 260.67, QED 0.21
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CO)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MTEQHLOAHWLAMX-AWZWVWSRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 509.46
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(COCc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: KXVNPJHKDAQTEB-VTFYTQQRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bovine thrombin.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 599.59
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: FMEJXWSFZAAYQP-REPUODOGSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 605.59
Compound (SMILES): CC(C)C(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ZSGGXQZFQUHUPY-IKNSMAACSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 578.57
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc([N+](=O)[O-])c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: LUIHVBZVTGABOO-XFESLMRKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 600.53
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(-c5cccc(N)c5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: DBDHBRMINWBPKY-XFESLMRKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 570.55
Compound (SMILES): Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PTJNGQGAFPGNOH-LHAUQXRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bovine thrombin.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 493.46
Compound (SMILES): CSCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: PEWZOLRZXLOXMI-BMILHVPESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration necessary to double the time required for clot formation induced by the addition of 4 NIH u/mL(final concentration) bovine thrombin.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 539.56
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)cc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: UGKVIJMVQRJDEZ-OZJCNNKCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 531.51
Compound (SMILES): C1CCN2C[C@@H]3C[C@@H](CN4CCCCC34)C2C1
InChIKey: SLRCCWJSBJZJBV-HESLUPGFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 234.39, ALogP 2.35, HBA 2, HBD 0, PSA 6.48, QED 0.63
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIKey: IGLHPAWCWLWQAK-RWHORTGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.61, ALogP 2.34, HBA 12, HBD 0, PSA 157.8, QED 0.34
Compound (SMILES): O=c1cccc2n1C[C@H]1C[C@H]2CN2CCCC[C@H]12
InChIKey: FQEQMASDZFXSJI-YNEHKIRRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.34, ALogP 1.82, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)CCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UPQDIVVNVJRVNI-SFZNBDKLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 607.61
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2C1C(O)C(O)[C@@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]12
InChIKey: YGFPUJVRQHFEHN-QOUWVLLXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 565.69, ALogP 0.15, HBA 13, HBD 7, PSA 255.91, QED 0.16
Compound (SMILES): COC(=O)C1C2CC[C@@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-QEMIJWRASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CSc1nc(N)c2ncn(C3C(O)C(O)[C@@]4(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@@H]34)c2n1
InChIKey: LTSBVSVIZJUZKA-QOUWVLLXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Accumulation of inositol phosphate in 1321N1 astrocytoma cells expressing human P2Y1 purinoceptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.32, ALogP -0.24, HBA 14, HBD 7, PSA 269.9, QED 0.12
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CS(C)(=O)=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: QOLVMRURXPRFJX-BMILHVPESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 571.55
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CCC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: CEXXVNUPCUBEML-QLJXJWLFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.5
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(Cc5ccccc5)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: OFGYDRFDYOFDAH-KAGPHYKASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 569.56
Compound (SMILES): CCCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: IJPKHEGDEHMVNS-UMWNSNATSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 521.52
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4cccc([N+](=O)[O-])c4)O[C@@]3(C)[C@H]1C2
InChIKey: XXDNJRMCHPIHOV-NYQCOFSNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC(=O)O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: PCUFEQVMXQHWBV-DDUQIEEJSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 537.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4Cc4ccccc4[N+](=O)[O-])O[C@@]3(C)[C@H]1C2
InChIKey: YELLYQPFWRBWSX-NYQCOFSNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 563.47
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CC#N)nc4CCc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MURLAVKNQRRIBB-UMWNSNATSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.5
Compound (SMILES): O=C([O-])COc1cccc(C[C@@H]2CCC[C@H]3O[C@]23c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
InChIKey: RPDDICVPGCXVNP-WJKNNABDSA-M
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of [3H]-PGE-2 binding to Prostanoid EP3 receptor
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 481.55, ALogP 6.11, HBA 5, HBD 1, PSA 85.09, QED 0.31
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]3C[C@@H](C)[C@@](C)(CC1)C1=C3[C@](O)(OC1)[C@H]2O
InChIKey: ABEFPCRGBOFMDC-XYGDRSAOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at PAFR (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.46, ALogP 3.09, HBA 4, HBD 2, PSA 58.92, QED 0.67
Compound (SMILES): C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C[N+](C)(C)C[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@]23C1.[I-].[I-]
InChIKey: RXJKYBQTPDFIPO-PWSFYNAUSA-L
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 870.97, ALogP 12.6, HBA 0, HBD 0, PSA 0, QED 0.11
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O
InChIKey: ZIVIDPAKHDFBIX-PVFLPAJZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 546.57, ALogP 1.77, HBA 11, HBD 1, PSA 151.73, QED 0.41
Compound (SMILES): CC(C)(C)CC(=O)NCc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: UZMQVFWUMDZRLA-SFZNBDKLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 606.62
Compound (SMILES): C[S+]([O-])Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: OCGKHKOQHRZKIM-BXGSKYBCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 555.55
Compound (SMILES): O=C(O)C1(C(=O)O)[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C(C(=O)O)(C(=O)O)[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@@]213
InChIKey: UXJXOYOZCMIBIG-MYESYUTFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus-RNA-dependent RNA polymerase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 930.8, ALogP 10.76, HBA 4, HBD 4, PSA 149.2, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: PPKIGEMCDOLKEY-WNBXQTLISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibition of [125I]-NDP-alpha-MSH binding to melanocortin-3 receptor expressed in HEK293 cells
Measurement: Ki = 7.91 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1863.12
Compound (SMILES): CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
InChIKey: YTJZKJLJHWCAEU-RWHORTGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp-mediated DNR transport in NIH3T3 cells by microplate assay
Measurement: Ki = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 588.61, ALogP 2.34, HBA 12, HBD 0, PSA 157.8, QED 0.34
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: JZLJBDZTYASOTL-SXHFVNFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.46, ALogP 2.76, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)N(c2ccccc2)C(=O)C13
InChIKey: JWVSNPHOJVPYOZ-PQNSTXIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 545.55, ALogP 1.75, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): COC(=O)Cc1nc(Cc2ccccc2)n(CC(=O)N[C@@H](CCCCN)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)n1
InChIKey: ONNPVMQMNAGBTO-QLJXJWLFSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition against human Coagulation factor VII
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 551.5
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(C)C(=O)C13
InChIKey: HVNYVUGRQSRESO-PQNSTXIBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.55, ALogP 1.36, HBA 9, HBD 0, PSA 122.76, QED 0.31
Compound (SMILES): CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCCN)NC(=O)Cn4nc(CNC=O)nc4Cc4ccccc4)O[C@@]3(C)[C@H]1C2
InChIKey: MWJAQZALXIOOQS-BMILHVPESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 536.49
Compound (SMILES): Cc1cc2c(c(=O)o1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2
InChIKey: WACVCCLUMZOBKI-RBJSKKJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.49, ALogP 4.04, HBA 7, HBD 0, PSA 109.84, QED 0.4
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@]23[C@H](/C=C/C[C@H](C)C(=O)[C@@](C)(O)/C=C/[C@H]3OC(C)=O)[C@@H]1O
InChIKey: SDZRWUKZFQQKKV-DOTFESBXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.63, ALogP 2.92, HBA 6, HBD 3, PSA 112.93, QED 0.43
Compound (SMILES): COc1cccc(CN2C[C@]34C=C[C@H](C[C@@H]3S2(=O)=O)O4)c1
InChIKey: GGKBRUHNAHSASF-QLFBSQMISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 307.37, ALogP 1.31, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CCc1ccccc1N1C[C@@]23C=C[C@H](O2)C(C(=O)OCC(C)C)[C@H]3C1=O
InChIKey: JLKVLMZGGJSAFO-GKJHVQIUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 355.43, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): CCCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIKey: TZEOWIQTROOJRX-UQQAWXHLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 1.54, HBA 5, HBD 0, PSA 65.07, QED 0.36
Compound (SMILES): C[C@H]1CCC/C=C/[C@H]2C[C@H](OC(=O)CN(C)C)C[C@@H]2[C@@H](O)/C=C\C(=O)O1
InChIKey: ZZWKZQDOSJAGGF-WLNFFEQUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.47, ALogP 2.07, HBA 6, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@@H](CCO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: KRVUABWNVFEENZ-XVNOJTOZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 691.74, ALogP 2.18, HBA 14, HBD 2, PSA 169.3, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCOC(=O)C13
InChIKey: XRHDJZBKMGSKTH-ALJWWMGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 532.55, ALogP 2.31, HBA 9, HBD 0, PSA 111.68, QED 0.33
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CC4CCCO4)C(=O)[C@H]13)O2
InChIKey: CWKHMXLOOBRICA-WNBXRGJCSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.37, ALogP 0.9, HBA 5, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): CC(=O)c1ccc([C@@H]2C[C@]34CN(Cc5cccc(C(F)(F)F)c5)S(=O)(=O)[C@H]3C[C@@H]2O4)cc1
InChIKey: LAUKDTAPJQRHEN-CMOCDZPBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 465.49, ALogP 4.14, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)C(=O)C(C)=C[C@@H]23)[C@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-AFPOFPRFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1CCCC(=O)C13
InChIKey: HMSNLNAQKOGORB-XKYPJADLSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.58, ALogP 3.11, HBA 8, HBD 0, PSA 102.45, QED 0.43
Compound (SMILES): C/C=C\C1=C(CO)[C@H](O)[C@H]2O[C@@H]2[C@@H]1O
InChIKey: QVUUTMGAHHMHQA-KLWXAGMVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 198.22, ALogP -0.65, HBA 4, HBD 3, PSA 73.22, QED 0.52
Compound (SMILES): CCOC(=O)C1[C@@H]2C=C[C@]3(CN(C(C)c4ccc(OC)cc4)C(=O)[C@H]13)O2
InChIKey: JDRAQFXCNZIIPO-YKWRVBIISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.41, ALogP 2.1, HBA 5, HBD 0, PSA 65.07, QED 0.6
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2
InChIKey: RYBHMPAUQBHUNT-ZOVANLMSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.34, ALogP 1.51, HBA 5, HBD 0, PSA 68.98, QED 0.61
Compound (SMILES): C=C(C)CC1N(c2cccc(OC)c2)C(=O)[C@@H]2C(C(=O)O)[C@@H]3C=C[C@@]12O3
InChIKey: NAMJXTOLLRLBNM-SLSBCVLSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.39, ALogP 2.4, HBA 4, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(-c3ccccc3)oc1=O)O2
InChIKey: CSXNBLNPQHJLEI-UKILVPOCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.45, ALogP 5.12, HBA 5, HBD 0, PSA 72.46, QED 0.61
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1
InChIKey: YARPKTMEHCQHGA-MBPFCDPFSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.36, ALogP 2.11, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: DNFJSIPZGYBGON-TYAWAVFVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 4.36, HBA 7, HBD 0, PSA 99.88, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C=O)[C@H]1C[C@@H]23)Nc1ccccc14
InChIKey: VFUITWPFKLGEQA-FGJKEHQJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 292.38, ALogP 2.86, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)[C@]23O[C@](C(=O)OC)(C(=O)N2C1c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)C13
InChIKey: PIEHJPMGQNQUGU-AQWZJYSPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 607.62, ALogP 2.93, HBA 9, HBD 0, PSA 122.76, QED 0.24
Compound (SMILES): CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(CC)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIKey: MGZXRQLZGGIKLA-SJXHFDRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.51, ALogP 1.93, HBA 8, HBD 0, PSA 102.45, QED 0.48
Compound (SMILES): Br.CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12.O.O.O
InChIKey: LACQPOBCQQPVIT-HOVKCWTLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CCCC[C@]12Cc3cc(C#N)ccc3[C@H](O1)c1c(cc(C)n(Cc3ccccc3)c1=O)O2
InChIKey: CSOWJAJILKNKPQ-AHKZPQOWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.52, ALogP 5.02, HBA 5, HBD 0, PSA 64.25, QED 0.57
Compound (SMILES): CC1=C(CO)C(=O)OC([C@@H](C)C2CC[C@H]3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@]23C)C1
InChIKey: DBRXOUCRJQVYJQ-HFGAXBGYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.61, ALogP 3.35, HBA 6, HBD 2, PSA 96.36, QED 0.49
Compound (SMILES): Cc1cc(C)c(-c2cc([C@H](C)O/N=C3/[C@H]4O[C@H]4[C@@H](O)[C@H]4[C@H]3CCn3c(=O)n(-c5ccccc5)c(=O)n34)on2)c(C)c1
InChIKey: IYQFJRWGCURKTE-NIDJPEDUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 557.61, ALogP 3.22, HBA 11, HBD 1, PSA 129.31, QED 0.29
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: KMXLKFPGFHFDLC-UQQAWXHLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.44, ALogP 2.37, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CCCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCc4ccccc4)C(=O)[C@H]13)O2
InChIKey: BJLOPVKFECOISX-GKJHVQIUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.43, ALogP 2.35, HBA 4, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@@H]2[C@H](O)/C=C\C(=O)O1
InChIKey: KQNZDYYTLMIZCT-RCOQJRSISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2OC[C@]3(COC(C)=O)[C@H](C)C=C(C)[C@@H]2[C@H]3C)cc1
InChIKey: WSCCZHJZVDZUSC-BHOULKKZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.45, ALogP 4.16, HBA 4, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): COC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: OIMVXRBBDDKOPR-HSFPCVPJSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 305.36, ALogP 1.2, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CC1=C[C@H]([C@@H]2/C(=N\O)C=C(C)CC2(C)C)[C@@H](O)C(C)(C)C1
InChIKey: JFSZVSHUGZIAMG-PUBKMSNPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.44, ALogP 4.16, HBA 3, HBD 2, PSA 52.82, QED 0.43
Compound (SMILES): Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(Cc3cc(C#N)ccc31)O2
InChIKey: JELBGCMYZJIDOS-MFACQUFMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 571.63, ALogP 5.29, HBA 7, HBD 0, PSA 101.63, QED 0.22
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3=C(CC[C@]4(C)C3=CC(=O)OC4c3ccoc3)[C@@]1(C)C2=O
InChIKey: XLRKFSDSKCYZBE-XNUKVDOUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.53, ALogP 4.28, HBA 7, HBD 0, PSA 99.88, QED 0.48
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]21OC(C)=O
InChIKey: PHEDXBVPIONUQT-GQPQGOGBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: KNJKRQXCFJCQHC-ONIXXLMQSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)C1C5.Cl
InChIKey: RGPDIGOSVORSAK-MFCSJFNISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): C=C[C@]1(C)C[C@H](OC(=O)CO)[C@@]2(C)[C@H](C)CC[C@@]3(CCC(=O)[C@@H]32)[C@H](C)[C@H]1O
InChIKey: ZRZNJUXESFHSIO-JTHSUCHRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.51, ALogP 2.89, HBA 5, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CC(C)(C)C2
InChIKey: KCLLWPJQHOMTNL-JTSJOTPCSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 531.61, ALogP 5.15, HBA 7, HBD 0, PSA 91.37, QED 0.36
Compound (SMILES): CCC(C)C(=O)OC1C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@](C)(C2=O)C(CC(=O)OC)C1(C)C
InChIKey: OVTKCGJIOHGDAN-UOGNMDALSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.68, ALogP 5.75, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@H]2C1=O
InChIKey: MBCPVQLLSPBHSA-IHWYPQMZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 194.19, ALogP -0.23, HBA 4, HBD 1, PSA 66.9, QED 0.62
Compound (SMILES): CC1=C(O)C(=O)[C@H]2O[C@H]2C1=O
InChIKey: ATFNSNUJZOYXFC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 154.12, ALogP -0.26, HBA 4, HBD 1, PSA 66.9, QED 0.49
Compound (SMILES): CCN1C(C)=C(C(=O)OC)C(c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@@]12C1C(=O)CCCC13
InChIKey: XMPZYFWUZHWNMD-WUXHXCLUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.51, ALogP 1.93, HBA 8, HBD 0, PSA 102.45, QED 0.49
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@@H]1[C@H]3O
InChIKey: UEUFJJPZLIPDPY-AJALUEKKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.28, ALogP -0.74, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): COC(=O)CC1[C@@]2(C)C[C@]34OC5(C)OC6(C7CC(=O)OC(c8ccoc8)[C@]7(C)CCC6(O5)[C@]13C)C(OC(C)=O)[C@]4(OC(C)=O)C2OC(C)=O
InChIKey: YPMCZGZXAYJNQF-YCXHNVDJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 686.71, ALogP 3.44, HBA 14, HBD 0, PSA 172.33, QED 0.31
Compound (SMILES): COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: YOTCKRFNSMJTGD-UGGWQBKZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.6, ALogP 4.73, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)CC1C(C)(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O
InChIKey: SWTDXMBCOHIACK-LIQJXFECSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.55, ALogP 4.22, HBA 7, HBD 0, PSA 99.88, QED 0.48
Compound (SMILES): CCCOC(=O)C1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2
InChIKey: WOASBWCMPINWIO-KAEICOCISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 309.36, ALogP 0.76, HBA 5, HBD 0, PSA 65.07, QED 0.39
Compound (SMILES): CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)O[C@H]2[C@@H]1C
InChIKey: IUPCWCLVECYZRV-BCJGNPDCSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 581.75, ALogP 2.67, HBA 10, HBD 2, PSA 135.13, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C)N(CC1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]13)CC2
InChIKey: ZFZHYNHHVLSRHQ-HGFDTXEYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.6, ALogP 4.15, HBA 6, HBD 0, PSA 60.53, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)C1[C@@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@H]13)O2
InChIKey: QSPUODWHQMJTCS-SXHFVNFZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.46, ALogP 2.62, HBA 5, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CCC314.Cl
InChIKey: BWFKBOSEDNYSHX-LUGHZJQXSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 355.43, ALogP 1.83, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): C/C=C(\C)C(=O)OC1CC(OC(C)=O)[C@@]2(C(=O)OC)COC3C2[C@@]12CO[C@](O)(C(=O)OC)C2[C@](C)(C12O[C@]1(C)C1CC2OC2OC=C[C@]21O)C3O
InChIKey: FTNJWQUOZFUQQJ-PBKHOPJGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 720.72, ALogP -0.2, HBA 16, HBD 3, PSA 215.34, QED 0.14
Compound (SMILES): CCC(=O)[C@]12O[C@@]3(C4C(=O)OCCC41)N(Cc1ccccc1)C(C)=C(C(=O)OC)C(c1ccccc1)N3C2=O
InChIKey: ZJKRSKDXJUJFDW-VUGZBWBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 530.58, ALogP 3.11, HBA 8, HBD 0, PSA 102.45, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4C3=O)(C2)OC2=C1C(=O)CCC2
InChIKey: XPDHYTWGFHEXSX-LITSAYRRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.55, ALogP 4.52, HBA 7, HBD 0, PSA 91.37, QED 0.41
Compound (SMILES): C/C=C\C1=C(CO)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIKey: UZCMWLOJYKFGQB-OZIKNWMFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.3, ALogP 1.5, HBA 4, HBD 1, PSA 66.9, QED 0.62