lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1
InChIKey: GRXCLNMCJWKTAT-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 467.55, ALogP 2.9, HBA 7, HBD 1, PSA 106.42, QED 0.57
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5COC5)n4)cc3C2)c1
InChIKey: FWHOGKGECLFNKI-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 469.52, ALogP 1.74, HBA 8, HBD 1, PSA 115.65, QED 0.56
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCCOC5)n4)cc3C2)c1
InChIKey: YWLMZNHPPMZFAA-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.58, ALogP 2.52, HBA 8, HBD 1, PSA 115.65, QED 0.53
Compound (SMILES): COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CC(F)(F)C5)n4)cc3C2)c1
InChIKey: HDOWDUOKCODCGN-UHFFFAOYSA-N
Target: Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q09327
Assay: Inhibition of MGAT3 (unknown origin) assessed effect on incorporation of [1-14C]decanoyl moiety into triacylglycerol using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates pre-incubated for 30 mins before substrate addition
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 503.53, ALogP 3.14, HBA 7, HBD 1, PSA 106.42, QED 0.53
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: WRYJYFCCMSVEPQ-MNIDVGFKSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 69480 nM (pChEMBL 4.159999847412109)
Descriptors: MW 780.99, ALogP 1.68, HBA 13, HBD 9, PSA 218.99, QED 0.17
Compound (SMILES): CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=O)O
InChIKey: WYYKYBVYKSTHEV-RSBOXOOMSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Non-competitive inhibition of His-tagged PPM1D (1 to 420 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells using Ac-VEPPLS(P)QETFSDLW-NH2 substrate by Lineweaver-Burk plot
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.82
Compound (SMILES): Cc1ncc(Cl)cc1NCc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)NC2CC2)s1
InChIKey: IVDUVEGCMXCMSO-FQEVSTJZSA-N
Target: Protein phosphatase 1D (SINGLE PROTEIN), Homo sapiens
UniProt: O15297
Assay: Inhibition of human Wip1 (2 to 420 residues) expressed in baculovirus-infected insect SF9 cells assessed as fluorescein diphosphate hydrolysis after 5 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.03, ALogP 4.67, HBA 5, HBD 3, PSA 83.12, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
InChIKey: UMFITWUAMUVHJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 336.37, ALogP 0.72, HBA 5, HBD 4, PSA 129.72, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: BDKQEENATAIJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 376.43, ALogP 1.55, HBA 5, HBD 1, PSA 98.93, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
InChIKey: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.38, ALogP 0.94, HBA 5, HBD 3, PSA 120.93, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2
InChIKey: WGTNOJQCRQOJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.41, ALogP 1.54, HBA 4, HBD 1, PSA 89.7, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)ccc3C2)cc1
InChIKey: VUKZKNAWALGCHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 332.38, ALogP 1.24, HBA 4, HBD 2, PSA 100.7, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
InChIKey: FNPLXMFGUKXYIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 316.38, ALogP 1.53, HBA 3, HBD 1, PSA 80.47, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: QJELURSUJAZKKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 346.41, ALogP 1.94, HBA 4, HBD 1, PSA 89.7, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1
InChIKey: BOAVHKBRXIXQKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.38, ALogP 1.63, HBA 4, HBD 2, PSA 100.7, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1
InChIKey: UVLCSZMJFKEEJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 316.38, ALogP 1.93, HBA 3, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1
InChIKey: YTVDOVJPKJLMHL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 296.31, ALogP 3, HBA 5, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): COc1cc(CNCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC
InChIKey: VVXSSFBSPOUNMV-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 421.42, ALogP 5.28, HBA 5, HBD 1, PSA 52.86, QED 0.54
Compound (SMILES): COc1cc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIKey: LENNSQATENOTQD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.86, ALogP 4.92, HBA 5, HBD 1, PSA 52.86, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(CNCc3cc(OC)c(OC)c(OC)c3)o2)cc1Cl
InChIKey: UQZCSJXFXNWNJA-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 417.89, ALogP 4.92, HBA 6, HBD 1, PSA 62.09, QED 0.53
Compound (SMILES): COc1cc(CNCc2ccc(Oc3ccc(C#N)cc3)cc2)cc(OC)c1OC
InChIKey: IWYMXJGKERHRNT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 404.47, ALogP 4.67, HBA 6, HBD 1, PSA 72.74, QED 0.56
Compound (SMILES): COc1cc(CNCc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC
InChIKey: GMTODAIYPYVYAU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 channel (unknown origin) assessed as reduction in peak currents by whole cell patch-clamp method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.84, ALogP 4.14, HBA 4, HBD 2, PSA 55.51, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccn4nccc4c3)nn2)CC1
InChIKey: JYBLRFDZVBZKOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.52, ALogP 2.68, HBA 8, HBD 0, PSA 63.72, QED 0.46
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CGJFUPKHNBCZFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 484.39, ALogP 3.79, HBA 8, HBD 0, PSA 71.56, QED 0.37
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: YMUDLHBKUTXRGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 498.42, ALogP 4.18, HBA 8, HBD 0, PSA 71.56, QED 0.27
Compound (SMILES): O=Cc1cnn2ccc(-n3cc(CCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
InChIKey: CUAINFDJRFUIDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.36, ALogP 3.4, HBA 8, HBD 0, PSA 71.56, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCc2cn(-c3ccn4ncc(C=O)c4c3)nn2)CC1
InChIKey: UHYDZQALANMGBP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 431.5, ALogP 2.1, HBA 9, HBD 0, PSA 80.79, QED 0.41
Compound (SMILES): Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: HMVJSLZLZZJKHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.35, ALogP 3.59, HBA 7, HBD 0, PSA 54.49, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: ILRFVZOWNPFKOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.38, ALogP 3.98, HBA 7, HBD 0, PSA 54.49, QED 0.44
Compound (SMILES): Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
InChIKey: XEJNCXFNKSUHHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO cell membranes by radioligand competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.41, ALogP 4.37, HBA 7, HBD 0, PSA 54.49, QED 0.38
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: GNYXNORIRVJTAO-VQIWEWKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 405.59, ALogP 4.68, HBA 3, HBD 1, PSA 49.57, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1
InChIKey: FDNVARBCVAIKSE-DEOSSOPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.54, ALogP 4.46, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1)c1ccccc1
InChIKey: MTYYLZNJETVGMC-VWLOTQADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.57, ALogP 4.71, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCC(=O)N(c1ccc(F)c(F)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: PHOLQTOCUNZALP-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.54, ALogP 4.71, HBA 3, HBD 1, PSA 49.57, QED 0.75
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: AHMIMHSFVOEQKB-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.56, ALogP 4.43, HBA 3, HBD 1, PSA 49.57, QED 0.82
Compound (SMILES): CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(C)=O)CC1)c1ccccc1
InChIKey: SBNKCVOCOIYOEI-HHHXNRCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 447.62, ALogP 4.86, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(C)=O)CC1
InChIKey: QKEIFVMOIGKPFP-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 4.61, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: SMAWFPGDIFNKKB-VQIWEWKSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.59, ALogP 4.47, HBA 3, HBD 1, PSA 49.57, QED 0.77
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BGBWEUHFETUXPO-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 460.45, ALogP 5.74, HBA 3, HBD 1, PSA 49.57, QED 0.62
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(OC)c1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1.O=C(O)C(F)(F)F
InChIKey: BLUAULCZMUXBHI-GJFSDDNBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.03, ALogP 5.09, HBA 4, HBD 1, PSA 58.8, QED 0.66
Compound (SMILES): Cn1nc(O)c(=O)[nH]c1=O
InChIKey: CNSXWOCNVXNZNZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of DAAO (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 143.1, ALogP -1.83, HBA 5, HBD 2, PSA 87.98, QED 0.45
Compound (SMILES): CC(C)CCn1nc(O)c(=O)[nH]c1=O
InChIKey: WZZUHRYNAALOOE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 199.21, ALogP -0.32, HBA 5, HBD 2, PSA 87.98, QED 0.7
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccccc2)nc1O
InChIKey: VEUFSNSHVIITJE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.2, ALogP -0.31, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2)nc1O
InChIKey: IYFCASTUNCGVQJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 233.23, ALogP -0.12, HBA 5, HBD 2, PSA 87.98, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n(CCCc2ccccc2)nc1O
InChIKey: AFZTWLMBURQCEB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 247.25, ALogP 0.27, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n(Cc2ccc3ccccc3c2)nc1O
InChIKey: BUVVOWPZHFKHNK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.26, ALogP 0.84, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(Cc2cccc3ccccc23)nc1O
InChIKey: DNIURSGRFSKVEF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Competitive inhibition of recombinant human DAAO expressed in HEK cells by double reciprocal plot analysis in presence of D-serine
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 269.26, ALogP 0.84, HBA 5, HBD 2, PSA 87.98, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccn2)nc1O
InChIKey: DIYWXPZODYIZLJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 234.22, ALogP -0.73, HBA 6, HBD 2, PSA 100.87, QED 0.73
Compound (SMILES): O=c1[nH]c(=O)n(CCn2cccn2)nc1O
InChIKey: VIODUIIIMLVXNB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.19, ALogP -1.47, HBA 7, HBD 2, PSA 105.8, QED 0.66
Compound (SMILES): O=c1[nH]c(=O)n(CCn2cnc3ccccc32)nc1O
InChIKey: PKUFOWPWURPDAE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.25, ALogP -0.31, HBA 7, HBD 2, PSA 105.8, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(Cl)cc2)nc1O
InChIKey: MUCACKKEJRKRBG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 267.67, ALogP 0.53, HBA 5, HBD 2, PSA 87.98, QED 0.85
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(F)cc2)nc1O
InChIKey: KTIWGVJMSYYSIS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.22, ALogP 0.02, HBA 5, HBD 2, PSA 87.98, QED 0.8
Compound (SMILES): Cc1ccccc1CCn1nc(O)c(=O)[nH]c1=O
InChIKey: HJYQKYBNZIVPKM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): Cc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1
InChIKey: RRZQDCABUJVEJJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): Cc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1
InChIKey: LDUUJPGOLSYLJZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 247.25, ALogP 0.19, HBA 5, HBD 2, PSA 87.98, QED 0.81
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(C(F)(F)F)c2)nc1O
InChIKey: QIRLDCUTLAYUPK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO expressed in HEK cells using D-serine as substrate assessed as formation of alpha-keto acid, ammonia, hydrogen peroxidase after 20 mins by horseradish peroxidase/o-phenylenediamine-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.22, ALogP 0.9, HBA 5, HBD 2, PSA 87.98, QED 0.88
Compound (SMILES): COc1ccccc1CCn1nc(O)c(=O)[nH]c1=O
InChIKey: YXOSTLAVOGHKTR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): COc1cccc(CCn2nc(O)c(=O)[nH]c2=O)c1
InChIKey: MJSHZASASKWUBV-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): COc1ccc(CCn2nc(O)c(=O)[nH]c2=O)cc1
InChIKey: DUQTWXDVDOGMRC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.25, ALogP -0.11, HBA 6, HBD 2, PSA 97.21, QED 0.8
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccccc2O)nc1O
InChIKey: VDZXOEURMDIDAM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(O)c2)nc1O
InChIKey: KSJRGIGUGWMMBD-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(O)cc2)nc1O
InChIKey: OYDQAHODYSAGRS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 249.23, ALogP -0.41, HBA 6, HBD 3, PSA 108.21, QED 0.68
Compound (SMILES): O=c1[nH]c(=O)n(CCc2cccc(Oc3ccccc3)c2)nc1O
InChIKey: SBNXOZWDXBPGOS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.32, ALogP 1.67, HBA 6, HBD 2, PSA 97.21, QED 0.74
Compound (SMILES): O=c1[nH]c(=O)n(CCc2ccc(-c3ccccc3)cc2)nc1O
InChIKey: DJMUHYRXTADHBS-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.33, ALogP 1.55, HBA 5, HBD 2, PSA 87.98, QED 0.77
Compound (SMILES): O=C(Cn1nc(O)c(=O)[nH]c1=O)c1ccccc1
InChIKey: GBKJBLSNEGIWJA-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.21, ALogP -0.48, HBA 6, HBD 2, PSA 105.05, QED 0.71
Compound (SMILES): O=c1[nH]c(=O)n(CC(O)c2ccccc2)nc1O
InChIKey: QIYXDLCDMZKCFU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: In Vitro Assay: A reliable 96-well plate D-amino acid oxidase (DAAO) assay was developed based on previously published reports (J. Biol. Chem. 277: 27782 (2002)). Briefly, D-serine (5 mM) was oxidatively deaminated by human recombinant D-amino acid oxidase in the presence of molecular oxygen and flavin adenosine dinucleotide (FAD, 1 μM), to yield the corresponding α-keto acid, ammonia and hydrogen peroxide. The resulting hydrogen peroxide was quantified using horseradish peroxidase (0.01 mg/mL) and o-phenylenediamine (180 μg/mL), which displays a defined yellow absorbance at 411 nm when it becomes oxidized. All reactions were carried out for 20 min at room temperature in a 100-μL volume in Tris buffer (50 mM, pH 8.5). Additionally, stock solutions and serial dilutions of potential DAO inhibitors were made in 10:90 DMSO:buffer with a final assay DMSO concentration of 1%.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 249.23, ALogP -0.63, HBA 6, HBD 3, PSA 108.21, QED 0.67
Compound (SMILES): O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1
InChIKey: BOHOWRMNYYPMPP-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) (31 to 505 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in 15-mer ssRNA (5'-CUUGUCA(m6A)CAGCAGA-3') substrate demethylation by measuring demethylation ratio at 80 uM incubated for 0.5 hrs at room temperature by LC/MS method
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.77, ALogP 3.81, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: FYFSMOVBXVLWHE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 309.36, ALogP 2.48, HBA 7, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): Clc1cccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)c1
InChIKey: UINVFBBOWHKINX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Clc1ccc(-c2csc(-n3cc(-c4nnn[nH]4)cn3)n2)cc1
InChIKey: QFRWAGSZXCQHBD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): Clc1ccccc1-c1csc(-n2cc(-c3nnn[nH]3)cn2)n1
InChIKey: YRNIGBGRMQASRF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A using FAM-cAMP by fluorescence polarization assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.78, ALogP 2.83, HBA 7, HBD 1, PSA 85.17, QED 0.62