lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CCC(O)CC2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIKey: ZDHQJPREGUPRSG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against EP4 in human whole blood assessed as reversal of PGE2-mediated suppression of LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS stimulation measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 383.45, ALogP 2.92, HBA 5, HBD 3, PSA 102.76, QED 0.75
Compound (SMILES): Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: FRRVNUMGKQGXOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against EP4 in human whole blood assessed as reversal of PGE2-mediated suppression of LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS stimulation measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 397.48, ALogP 3.17, HBA 5, HBD 3, PSA 102.76, QED 0.72
Compound (SMILES): Cc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: ZGZZLMPQKBZVQE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 383.45, ALogP 2.78, HBA 5, HBD 3, PSA 102.76, QED 0.73
Compound (SMILES): Cc1ccc(N2CCC(F)(F)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: BRCZKOAZCVSKRY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against EP4 in human whole blood assessed as reversal of PGE2-mediated suppression of LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS stimulation measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 403.43, ALogP 4.19, HBA 4, HBD 2, PSA 82.53, QED 0.8
Compound (SMILES): Cc1ccc(N2CCC(C)(O)CC2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIKey: RTDXITZEQPBLLI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against EP4 in human whole blood assessed as reversal of PGE2-mediated suppression of LPS-induced TNF-alpha production preincubated for 30 mins followed by LPS stimulation measured after 20 to 24 hrs by enzyme immunoassay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.48, ALogP 3.31, HBA 5, HBD 3, PSA 102.76, QED 0.73
Compound (SMILES): COC1CCN(c2ccc(C)c(C(=O)Nc3c(C)cc(C(=O)O)cc3C)n2)CC1
InChIKey: LQAIPPASZQPMMK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity against human EP4 expressed in HEK293 cells assessed as inhibition of PGE2-stimulated production of cAMP incubated for 20 mins by HTRF assay
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 397.48, ALogP 3.57, HBA 5, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1ccccc1
InChIKey: WZFYWAOWGIJOIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.4, ALogP 4.29, HBA 6, HBD 1, PSA 85.97, QED 0.48
Compound (SMILES): CNc1ccccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)c1=O
InChIKey: ILGXCSDPVWNLLW-CCEZHUSRSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 357.41, ALogP 4.78, HBA 4, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CCN(C1=C(Cl)C(=O)N(c2cccc(C)c2C)C1=O)c1ccccc1
InChIKey: YSGHYVVKRNBODQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.84, ALogP 4.15, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): O=c1c2ccccc2oc2c(O)ccc(O)c12
InChIKey: YVXJETAOWDKWOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.2, ALogP 2.36, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3ccc(Cl)cc3)[nH]c21
InChIKey: SRNXZDOELWBLAV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 374.78, ALogP 3.75, HBA 4, HBD 1, PSA 71.93, QED 0.49
Compound (SMILES): Oc1ccccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIKey: HUWDYOJFOOSSNI-GIJQJNRQSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.32, ALogP 1.6, HBA 7, HBD 2, PSA 82.87, QED 0.66
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1ccccn1
InChIKey: DQDANBFGCYZFSZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.35, ALogP 3.54, HBA 4, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): NNc1nccc(C(=O)O)n1
InChIKey: AVMDBCMWSSIKTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using substrate peptide/ascorbate/2-OG/ Fe(2) as substrate preincubated for 15 mins followed by addition of substrate peptide/ ascorbate/2-OG/ Fe(2) measured after 1 hr by AlphaLISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 154.13, ALogP -0.54, HBA 5, HBD 3, PSA 101.13, QED 0.39
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1N)CC(C)C
InChIKey: NAWGHIRDAOVKEY-HXOBKFHXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 1579.01 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.58, ALogP 3.21, HBA 4, HBD 5, PSA 129.11, QED 0.3
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(F)cc1N)CC(C)C
InChIKey: QJVNVDLHPCTEEK-MWTRTKDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 481.57, ALogP 3.35, HBA 4, HBD 5, PSA 129.11, QED 0.28
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C(F)(F)F)cc1N)CC(C)C
InChIKey: WWZHSSUGWUEGAB-MWTRTKDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.58, ALogP 4.23, HBA 4, HBD 5, PSA 129.11, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1N)CC(C)C
InChIKey: IOQAEQPACWTDSL-BTYSJIOQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.69, ALogP 4.45, HBA 5, HBD 5, PSA 146.18, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(C)cc1N)CC(C)C
InChIKey: NEOSZWPXURNXSN-KOSHJBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 3.52, HBA 4, HBD 5, PSA 129.11, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccc(Br)cc1N)CC(C)C
InChIKey: UMCSTBTVPQEKCN-MWTRTKDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 542.48, ALogP 3.98, HBA 4, HBD 5, PSA 129.11, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1ccccc1NC(C)=O)CC(C)C
InChIKey: ZEJDXBLSERESSU-CLOONOSVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.62, ALogP 3.59, HBA 4, HBD 5, PSA 132.19, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)Nc1cccc(N)c1)CC(C)C
InChIKey: WOCNXYUBVMHACR-HXOBKFHXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 60 mins followed by substrate addition by fluorimetric analysis
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 463.58, ALogP 3.21, HBA 4, HBD 5, PSA 129.11, QED 0.3
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: JWARISOWNKYPRB-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 393.49, ALogP 3.87, HBA 5, HBD 2, PSA 76.39, QED 0.61
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)no2)c2ccccc2)cc1C
InChIKey: RVKKCYRQGKHXTK-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 393.49, ALogP 3.87, HBA 5, HBD 2, PSA 76.39, QED 0.61
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2ccon2)c2ccccc2)cc1C
InChIKey: PAESGZFDTPOQJL-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.46, ALogP 3.56, HBA 5, HBD 2, PSA 76.39, QED 0.63
Compound (SMILES): COc1cc(C(=O)NC(CNCc2cc(C)c(OC)cc2C)c2ccccc2)no1
InChIKey: WGNOJCVWTLUVQK-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.49, ALogP 3.57, HBA 6, HBD 2, PSA 85.62, QED 0.56
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C3CC3)on2)c2ccccc2)cc1C
InChIKey: GPGPPZCHWOZQIB-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 419.53, ALogP 4.44, HBA 5, HBD 2, PSA 76.39, QED 0.54
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2OC)cc1C
InChIKey: OTIFKTPRWNLAPH-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.51, ALogP 3.88, HBA 6, HBD 2, PSA 85.62, QED 0.54
Compound (SMILES): COc1cccc(C(CNCc2cc(C)c(OC)cc2C)NC(=O)c2cc(C)on2)c1
InChIKey: FELOSUHWLXZICI-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 423.51, ALogP 3.88, HBA 6, HBD 2, PSA 85.62, QED 0.54
Compound (SMILES): COc1ccc(C(CNCc2cc(C)c(OC)cc2C)NC(=O)c2cc(C)on2)cc1
InChIKey: PQHUPTXBHFKEAW-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.51, ALogP 3.88, HBA 6, HBD 2, PSA 85.62, QED 0.54
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(F)cc2)cc1C
InChIKey: GUUSHOABIYMOKQ-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 411.48, ALogP 4.01, HBA 5, HBD 2, PSA 76.39, QED 0.59
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccncc2)cc1C
InChIKey: NXEVAQFSYPEADX-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of wild-type full-length human sphingosine 1-phosphate lyase transfected in HEK293-H cells preincubated for 30 mins followed by addition of NBD-sphingosine for 3 hrs by fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.48, ALogP 3.26, HBA 6, HBD 2, PSA 89.28, QED 0.61
Compound (SMILES): COc1ccc(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1
InChIKey: DGQFUPWZWHFLHF-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.43, ALogP 3.25, HBA 5, HBD 2, PSA 76.39, QED 0.64
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2cccc(CCCC(N)=O)c2)cc1C
InChIKey: ABXGKXXVKBGUTP-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 478.59, ALogP 3.68, HBA 6, HBD 3, PSA 119.48, QED 0.37
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(CCCC(N)=O)cc2)cc1C
InChIKey: KUNCVDHORJUFRT-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.59, ALogP 3.68, HBA 6, HBD 3, PSA 119.48, QED 0.37
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccc(C#CCO)cc2)cc1C
InChIKey: DNHSLHQHJBUNLI-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.54, ALogP 3.21, HBA 6, HBD 3, PSA 96.62, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NC(CNCc2cc(C)c(OCc3ccncc3)cc2C)c2ccccc2)no1
InChIKey: WQETWIGWTHSNEF-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 470.57, ALogP 4.83, HBA 6, HBD 2, PSA 89.28, QED 0.34
Compound (SMILES): CCCCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: UCUNHQRXMTUEQY-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 435.57, ALogP 5.04, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): CCOc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: QNCJRHLHDZRTPZ-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.51, ALogP 4.26, HBA 5, HBD 2, PSA 76.39, QED 0.55
Compound (SMILES): CCOc1cc(C)c(CNCC(NC(=O)c2cc(C3CC3)on2)c2ccc(F)cc2)cc1C
InChIKey: VLKCUNGFRUAHBF-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 451.54, ALogP 4.97, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): Cc1cc(C(=O)NC(CNCc2cc(C)c(OCC(F)(F)F)cc2C)c2ccccc2)no1
InChIKey: HLXDPVXTEBHJTE-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.48, ALogP 4.8, HBA 5, HBD 2, PSA 76.39, QED 0.48
Compound (SMILES): COc1cc(C)c(CNCC(NC(=O)c2cc(C)on2)c2ccccc2)cc1C(F)(F)F
InChIKey: LTTKLFWSIJBWDU-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 447.46, ALogP 4.58, HBA 5, HBD 2, PSA 76.39, QED 0.53
Compound (SMILES): COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: JWARISOWNKYPRB-OAQYLSRUSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 393.49, ALogP 3.87, HBA 5, HBD 2, PSA 76.39, QED 0.61
Compound (SMILES): COc1cc(C)c(CNC(=O)C(NC(=O)c2cc(C)on2)c2ccccc2)cc1C
InChIKey: DONAWOFZBWUPIP-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of human sphingosine 1-phosphate lyase after 22 hrs by umbelliferone fluorescence analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 407.47, ALogP 3.4, HBA 5, HBD 2, PSA 93.46, QED 0.63
Compound (SMILES): CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1
InChIKey: CLOPHTQFLXAHNG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCC(CC)(CN(Cc1ccccc1)C(C)C)C(O)c1ccc2ccccc2c1
InChIKey: ZBMZOZSCQLTKLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin)-mediated notch processing by cell based assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 389.58, ALogP 6.59, HBA 2, HBD 1, PSA 23.47, QED 0.45
Compound (SMILES): N#Cc1cc2cc(-c3ccccc3)n(O)c2cc1C#N
InChIKey: HIVIMKWJHWOBTQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 259.27, ALogP 3.29, HBA 4, HBD 1, PSA 72.74, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: BRSZLKKHYLVRSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 273.3, ALogP 3.6, HBA 4, HBD 1, PSA 72.74, QED 0.69
Compound (SMILES): COc1ccc(-c2cc3cc(C#N)c(C#N)cc3n2O)cc1
InChIKey: LSUKIEXRBOVBJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 289.29, ALogP 3.3, HBA 5, HBD 1, PSA 81.97, QED 0.73
Compound (SMILES): N#Cc1cc2cc(-c3cccs3)n(O)c2cc1C#N
InChIKey: ARDDVKIZWZUZJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.3, ALogP 3.35, HBA 5, HBD 1, PSA 72.74, QED 0.69
Compound (SMILES): COn1c(-c2ccccc2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIKey: HUGWAOWWHWYINC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 301.31, ALogP 2.92, HBA 5, HBD 0, PSA 78.81, QED 0.7
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(C=O)c2cc(C#N)c(C#N)cc21
InChIKey: QGVSBMLYPNAQEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.33, ALogP 3.23, HBA 5, HBD 0, PSA 78.81, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C=O)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIKey: BJSUTCOTEQZKNS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 331.33, ALogP 2.93, HBA 6, HBD 0, PSA 88.04, QED 0.69
Compound (SMILES): COn1c(-c2ccccc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIKey: WTQVRTGDBRIUSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.32, ALogP 2.6, HBA 5, HBD 1, PSA 81.97, QED 0.81
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(CO)c2cc(C#N)c(C#N)cc21
InChIKey: GLESKLHKOLLZPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.35, ALogP 2.91, HBA 5, HBD 1, PSA 81.97, QED 0.8
Compound (SMILES): COc1ccc(-c2c(CO)c3cc(C#N)c(C#N)cc3n2OC)cc1
InChIKey: BNXHITVJRNAMLS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.35, ALogP 2.61, HBA 6, HBD 1, PSA 91.2, QED 0.79
Compound (SMILES): COn1c(-c2ccccc2)c(Br)c2cc(C#N)c(C#N)cc21
InChIKey: FPFIKYVTDSSCFP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.19, ALogP 3.87, HBA 4, HBD 0, PSA 61.74, QED 0.7
Compound (SMILES): COn1c(-c2ccc(C)cc2)c(Br)c2cc(C#N)c(C#N)cc21
InChIKey: SWCONYXTPCWMLG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.22, ALogP 4.18, HBA 4, HBD 0, PSA 61.74, QED 0.68
Compound (SMILES): CC(=O)On1c(-c2cccs2)cc2cc(C#N)c(C#N)cc21
InChIKey: IULQLMWRXKBOJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.33, ALogP 3.09, HBA 6, HBD 0, PSA 78.81, QED 0.73
Compound (SMILES): O=C(O)c1cc2cc(-c3ccccc3)n(O)c2cc1C(=O)O
InChIKey: RMLIQAFUAVUHLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 297.27, ALogP 2.94, HBA 4, HBD 3, PSA 99.76, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc3cc(C(=O)O)c(C(=O)O)cc3n2O)cc1
InChIKey: JCMIPSSMXGALFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.29, ALogP 3.25, HBA 4, HBD 3, PSA 99.76, QED 0.64
Compound (SMILES): COc1ccc(-c2cc3cc(C(=O)O)c(C(=O)O)cc3n2O)cc1
InChIKey: UVHGVIAUMYHLAQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.29, ALogP 2.95, HBA 5, HBD 3, PSA 108.99, QED 0.64
Compound (SMILES): O=C(O)c1cc2cc(-c3cccs3)n(O)c2cc1C(=O)O
InChIKey: NSVQVJYTKWKNBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.3, ALogP 3, HBA 5, HBD 3, PSA 99.76, QED 0.65
Compound (SMILES): COC(=O)c1cc2cc(-c3ccc(OC)cc3)n(OC)c2cc1C(=O)OC
InChIKey: LRLUWRQSJMOAPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 369.37, ALogP 2.95, HBA 7, HBD 0, PSA 75.99, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc3c(cc21)cc(-c1ccccc1)n3O
InChIKey: CYSSUYWYWFDEGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.27, ALogP 2.43, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc3cc4c(cc3n2O)C(=O)NC4=O)cc1
InChIKey: ZAIQFJNDKNFVBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.29, ALogP 2.74, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): O=C1NC(=O)c2cc3c(cc21)cc(-c1cccs1)n3O
InChIKey: BDBFQCMECZCYBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.3, ALogP 2.49, HBA 5, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): COn1c(-c2ccc(C)cc2)cc2cc3c(cc21)C(=O)NC3=O
InChIKey: KOSWSFNDTIFWRC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 306.32, ALogP 2.56, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc3c(c2)OCO3)cc1.Cl.O
InChIKey: GHJOTLLQCTXWNP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human TP receptor
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.5, ALogP 2.94, HBA 6, HBD 1, PSA 88.54, QED 0.68
Compound (SMILES): C[C@]12C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](O)C[C@]3(C(=O)O)CC[C@]21C
InChIKey: VPRGNBJSYPRMJV-PHLDYLPRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.69, ALogP 3.21, HBA 6, HBD 6, PSA 155.52, QED 0.3
Compound (SMILES): C[C@]12CC[C@H](O)[C@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3C[C@](C)(C(=O)O)[C@@H](O)C[C@]3(C(=O)O)CC[C@]21C
InChIKey: ZAKLMPKZEXBLAJ-CVBQUPJQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 49200 nM (pChEMBL 4.309999942779541)
Descriptors: MW 680.83, ALogP 2.07, HBA 10, HBD 8, PSA 214.44, QED 0.19
Compound (SMILES): C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CXGULRCUERYPHS-DCMUNROISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 91300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1235.33
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AGKHJTRNGBZWDZ-CUZSZSPKSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 718.92, ALogP 4.08, HBA 10, HBD 6, PSA 175.37, QED 0.18
Compound (SMILES): C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AGFWVGWNVLKVGW-XVWYNRDESA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 913.06, ALogP -0.72, HBA 18, HBD 11, PSA 294.98, QED 0.08
Compound (SMILES): C=C1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RIZCKBXBKJOKIK-TZOJKCSYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1029.18
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](c4nnn[nH]4)[C@@H](O)[C@H]3O)c2n1
InChIKey: SAVVNOCOOLKEPU-SSDGSGIASA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor by beta-counter analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 494.59, ALogP 1.65, HBA 12, HBD 4, PSA 163.44, QED 0.21
Compound (SMILES): CCc1cnc(-c2cc(C#N)c(N3CC(C(=O)NS(=O)(=O)c4ccc(Cl)s4)C3)nc2C)o1
InChIKey: DQLKCWKKVZXRJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to P2Y12 receptor (unknown origin)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 491.98, ALogP 3.14, HBA 9, HBD 1, PSA 129.19, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)O)c3ccc(C)cc3n2)CC1
InChIKey: MCBLPJPMVOVJCO-SFHVURJKSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of P2Y12R (unknown origin) by HTS assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 558.59, ALogP 2.05, HBA 8, HBD 3, PSA 175.67, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc2cn[nH]c2c1
InChIKey: PFAFARJWFBPNIN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 186.14, ALogP 2.58, HBA 1, HBD 1, PSA 28.68, QED 0.67
Compound (SMILES): c1ccc2c(c1)[nH]c1cn[nH]c12
InChIKey: PJHRBUCIVIJVKT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 157.18, ALogP 2.04, HBA 1, HBD 2, PSA 44.47, QED 0.51
Compound (SMILES): Fc1ccc2[nH]c3cn[nH]c3c2c1
InChIKey: IIJFTAYSJAHBBL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluorescence plate reader
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 175.17, ALogP 2.18, HBA 1, HBD 2, PSA 44.47, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)c1[nH]ncc1n2-c1cccnc1
InChIKey: BPCCTTNRJCTGHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 252.25, ALogP 3.04, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): Fc1cc2c3[nH]ncc3n(-c3cccnc3)c2cc1F
InChIKey: PEWYGTLRHLRPDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 270.24, ALogP 3.18, HBA 3, HBD 1, PSA 46.5, QED 0.58
Compound (SMILES): Clc1ccc2c3[nH]ncc3n(-c3cccnc3)c2c1
InChIKey: LMOBUEBHMONFLE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.71, ALogP 3.56, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): Cc1nc2[nH]cnc2cc1-n1c2ccc(F)cc2c2[nH]ncc21
InChIKey: BGVWCIRYUNODHW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5alpha
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 306.3, ALogP 3.23, HBA 4, HBD 2, PSA 75.18, QED 0.5
Compound (SMILES): Cc1c(-n2c3ccc(F)cc3c3[nH]ncc32)cnc2[nH]cnc12
InChIKey: RRCNPYRCOUOTDZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.3, ALogP 3.23, HBA 4, HBD 2, PSA 75.18, QED 0.5
Compound (SMILES): Cc1nc2c(cc1-n1c3ccc(F)cc3c3[nH]ncc31)ncn2C
InChIKey: IUZBXISRROMZSL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.33, ALogP 3.24, HBA 5, HBD 1, PSA 64.32, QED 0.52
Compound (SMILES): O=C(NCCO)c1ccc(-n2c3ccc(F)cc3c3[nH]ncc32)cc1
InChIKey: RZXSROGFHJQWNH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.34, ALogP 2.37, HBA 4, HBD 3, PSA 82.94, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCCO)ccc1-n1c2ccc(F)cc2c2[nH]ncc21
InChIKey: OTERKSQZXOAQLU-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 352.37, ALogP 2.68, HBA 4, HBD 3, PSA 82.94, QED 0.53
Compound (SMILES): Nc1ncc(-n2c3ccc(F)cc3c3[nH]ncc32)cc1Cl
InChIKey: PYSBUBPDECGJSZ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human MetAP2 in HUVEC cells assessed as accumulation of N-Met 14-3-3gamma after 24 hrs by western blot analysis
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 301.71, ALogP 3.28, HBA 4, HBD 2, PSA 72.52, QED 0.57
Compound (SMILES): CNc1nc(Nc2cnn(C(CC(N)=O)C3CCCCC3)c2)ncc1C(F)(F)F
InChIKey: ZSFCHNZEXNPWHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant JAK1 assessed as reduction in Ulight-CAGAGAIETDKEYYTVKD phosphorylation pre-incubated before substrate addition and measured after 60 mins by LANCE detection method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 411.43, ALogP 3.47, HBA 7, HBD 3, PSA 110.75, QED 0.64
Compound (SMILES): COn1c(-c2cccs2)cc2cc3c(cc21)C(=O)NC3=O
InChIKey: VPNGMGUYRWCUJI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 298.32, ALogP 2.31, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): COn1c(-c2ccccc2)cc2cc3c(cc21)C(=O)N(C)C3=O
InChIKey: CYRASPLMFIZWHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.32, ALogP 2.59, HBA 4, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc3c(Cl)c(-c4ccccc4)[nH]c3cc21
InChIKey: WNOCKDDTJRUMEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 296.71, ALogP 3.37, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1ccccc1
InChIKey: PAXKDHLVRGPDFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.27, ALogP 1.9, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIKey: NRFWJOONBBUIMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 324.29, ALogP 2.21, HBA 5, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)NC3=O)cc1
InChIKey: IQVBRMIFFWQDJZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 340.29, ALogP 1.91, HBA 6, HBD 1, PSA 115.61, QED 0.38
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O)c1cccs1
InChIKey: ATJNYNAPMCYONE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.29, ALogP 1.97, HBA 6, HBD 1, PSA 106.38, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Cc2cc3c(cc2[N+](=O)[O-])C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: YKQGEQZKQHDHLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.42, ALogP 3.83, HBA 6, HBD 0, PSA 106.82, QED 0.24
Compound (SMILES): O=C(Cc1cc2c(cc1[N+](=O)[O-])C(=O)N(Cc1ccccc1)C2=O)c1cccs1
InChIKey: IDJUKOINTOKMDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.42, ALogP 3.88, HBA 6, HBD 0, PSA 97.59, QED 0.27
Compound (SMILES): O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1ccccc1
InChIKey: ICCDBLSCWNJQCD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.26, ALogP 2.42, HBA 5, HBD 2, PSA 134.81, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Cc2cc(C(=O)O)c(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: ZJTIHOFQNAHLQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.29, ALogP 2.73, HBA 5, HBD 2, PSA 134.81, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Cc2cc(C(=O)O)c(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: JOJILUAXXMBMSK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.29, ALogP 2.43, HBA 6, HBD 2, PSA 144.04, QED 0.44
Compound (SMILES): O=C(Cc1cc(C(=O)O)c(C(=O)O)cc1[N+](=O)[O-])c1cccs1
InChIKey: QXQIBVXWWGHLBI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.29, ALogP 2.48, HBA 6, HBD 2, PSA 134.81, QED 0.47