lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(CC1Nc2ccccc2-c2cncn21)C1CCCCC1
InChIKey: RJXOJQYPXBXCBJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.4, ALogP 3.81, HBA 4, HBD 2, PSA 50.08, QED 0.91
Compound (SMILES): OC(Cn1c2ccccc2c2ccncc21)C1CCCCC1
InChIKey: MMCCSFCZNUXGJD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 294.4, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O=C(Cn1c2ccccc2c2cccnc21)C1CCCCC1
InChIKey: YMZZIZIYCALNAL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.38, ALogP 4.34, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): OC(Cn1c2ccccc2c2cccnc21)C1CCCCC1
InChIKey: FONGYHWATRQKFH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as conversion of N-formylkynurenine to kynurenine incubated for 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): O[C@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-FUHWJXTLSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in M15(pREP4) cells using L-tryptophan as substrate assessed as conversion of N-formylkynurenine to kynurenine preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-WMZOPIPTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-AEFFLSMTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in M15(pREP4) cells using L-tryptophan as substrate assessed as conversion of N-formylkynurenine to kynurenine preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): O[C@H](C[C@@H]1c2ccccc2-c2cncn21)C1CCCCC1
InChIKey: YTRRAUACYORZLX-SJLPKXTDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in M15(pREP4) cells using L-tryptophan as substrate assessed as conversion of N-formylkynurenine to kynurenine preincubated for 5 mins followed by substrate addition measured after 15 mins by spectrophotometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 3.78, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: NVWDOEUDPHZVMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.32, ALogP 1.95, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: JBFQQGQNUUSZHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 311.35, ALogP 2.34, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: PIZKCKWGLQUZGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using 1 alpha-phosphatidylinositol as substrate assessed as ATP depletion after 5 mins by KinaseGlo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.37, ALogP 1.96, HBA 7, HBD 2, PSA 103.77, QED 0.66
Compound (SMILES): COc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: WTWIADNYCPUYIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 298.31, ALogP 1.34, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: BOKSTHOMWGGGSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 312.33, ALogP 1.73, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): COCCOc1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1N
InChIKey: DFSGJDVZSCMAOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.36, ALogP 1.36, HBA 8, HBD 2, PSA 116.66, QED 0.65
Compound (SMILES): COc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: CBSWJFLWYHWNJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 298.31, ALogP 1.34, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: VFOHYUAAFPAAFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 312.33, ALogP 1.73, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): COCCOc1nc(-c2ccc3nc(NC(C)=O)cn3c2)cnc1N
InChIKey: TXMXAPDKEYYXPE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 342.36, ALogP 1.36, HBA 8, HBD 2, PSA 116.66, QED 0.65
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OCC(F)(F)F)n3)ccc2n1
InChIKey: ZBPVUAAHTGUPIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 366.3, ALogP 2.27, HBA 7, HBD 2, PSA 107.43, QED 0.73
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C)n3)ccc2n1
InChIKey: VVRKKZWMHACNMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 326.36, ALogP 2.12, HBA 7, HBD 2, PSA 107.43, QED 0.76
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cnc(N)c(OC(C)C(F)(F)F)n3)ccc2n1
InChIKey: ADLJEZREHNJMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human A2780 cells assessed as reduction of AKT phosphorylation at Ser473 after 1 hr
Measurement: EC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 380.33, ALogP 2.66, HBA 7, HBD 2, PSA 107.43, QED 0.72
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCCC3)c2)n1
InChIKey: YRHUKOHIJREPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 374.44, ALogP 4.38, HBA 5, HBD 1, PSA 81.34, QED 0.74
Compound (SMILES): CN1CCN(C(=O)Oc2cccc(-c3cc(-c4ccccc4)nc(N)n3)c2)CC1
InChIKey: MBMNYBUCPCOZEE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 389.46, ALogP 3.14, HBA 6, HBD 1, PSA 84.58, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCOCC3)c2)n1
InChIKey: VIBAFZDZRHJJRN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 376.42, ALogP 3.22, HBA 6, HBD 1, PSA 90.57, QED 0.75
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N3CCCC3)c2)n1
InChIKey: GACMIYCVRUMFFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 360.42, ALogP 3.99, HBA 5, HBD 1, PSA 81.34, QED 0.76
Compound (SMILES): CN(C)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: NZCYNVYHEHYLQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.38, ALogP 3.45, HBA 5, HBD 1, PSA 81.34, QED 0.79
Compound (SMILES): CCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChIKey: NIQJTKGOEYZUIZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membrane after 1 hr by scintillation counting
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.43, ALogP 4.23, HBA 5, HBD 1, PSA 81.34, QED 0.73
Compound (SMILES): CC(C)N(C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1)C(C)C
InChIKey: XVEHWBLCGNKVCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 0.175 nM (pChEMBL 9.760000228881836)
Descriptors: MW 390.49, ALogP 5.01, HBA 5, HBD 1, PSA 81.34, QED 0.66
Compound (SMILES): CN(C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1)c1ccccc1
InChIKey: JYBWCWHBVFBBOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 396.45, ALogP 5.03, HBA 5, HBD 1, PSA 81.34, QED 0.52
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N(c3ccccc3)c3ccccc3)c2)n1
InChIKey: KVVGKERAVCIPSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain after 1 hr by scintillation counting
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 458.52, ALogP 6.73, HBA 5, HBD 1, PSA 81.34, QED 0.32
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3CC2)n1
InChIKey: SEFJUGMVOWTWKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.49, ALogP 3.09, HBA 7, HBD 2, PSA 91.24, QED 0.66
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCC(c3ccccc3)CC2)n1
InChIKey: RDYSIDMMANLOPA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.52, ALogP 3.87, HBA 7, HBD 2, PSA 91.24, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1
InChIKey: CGTZEGZYMMNVOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.53, ALogP 2.82, HBA 9, HBD 2, PSA 103.71, QED 0.55
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: YKNWQDMQUXWMCX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.49, ALogP 2.95, HBA 8, HBD 2, PSA 94.48, QED 0.59
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccccn3)CC2)n1
InChIKey: PINXVCIAVYOTCJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.49, ALogP 2.21, HBA 9, HBD 2, PSA 107.37, QED 0.6
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCc3ccccc3C2)n1
InChIKey: WXMBFFBKWOPLMG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 381.46, ALogP 3.05, HBA 7, HBD 2, PSA 91.24, QED 0.68
Compound (SMILES): O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: VVWVTVVCTPSFQC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 479.39, ALogP 4.12, HBA 8, HBD 2, PSA 94.48, QED 0.52
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cccn2)n1
InChIKey: HBCNJLXHGDFTOZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.44, ALogP 2.15, HBA 7, HBD 2, PSA 96.17, QED 0.68
Compound (SMILES): O=C(O)CCNc1nc(N2CCC(c3ccccc3)CC2)cc(-n2cccn2)n1
InChIKey: SZVIONJDVJGJAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.46, ALogP 2.93, HBA 7, HBD 2, PSA 96.17, QED 0.64
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cccn2)n1
InChIKey: GFLJFJOCVQQFGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 411.44, ALogP 2.01, HBA 8, HBD 2, PSA 99.41, QED 0.61
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2cccn2)n1
InChIKey: HVWFFWGMCSVGGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.44, ALogP 1.27, HBA 9, HBD 2, PSA 112.3, QED 0.61
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2cccn2)n1
InChIKey: VCZLBIVEIHMMFZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 462.34, ALogP 3.18, HBA 8, HBD 2, PSA 99.41, QED 0.55
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2cccn2)n1
InChIKey: IEBVIQNPXBCZAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.41, ALogP 2.11, HBA 7, HBD 2, PSA 96.17, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(c2cc(-n3cccn3)nc(NCCC(=O)O)n2)CC1
InChIKey: ZOZOUMNWOREEPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.48, ALogP 1.88, HBA 9, HBD 2, PSA 108.64, QED 0.56
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2nccn2)n1
InChIKey: QVJZTXXAWSJFPD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.42, ALogP 1.55, HBA 8, HBD 2, PSA 109.06, QED 0.66
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2nccn2)n1
InChIKey: MRPBVGYQPVWNMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 365.4, ALogP 1.51, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccccn3)CC2)cc(-n2nccn2)n1
InChIKey: WUXKGZDUHSQLHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.43, ALogP 0.67, HBA 10, HBD 2, PSA 125.19, QED 0.59
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2nccn2)n1
InChIKey: FZPGMFKEBYDDAA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.33, ALogP 2.58, HBA 9, HBD 2, PSA 112.3, QED 0.55
Compound (SMILES): O=C(O)CCNc1nc(N2CCC(c3ccccc3)CC2)cc(-n2nccn2)n1
InChIKey: WDAMBMWWYMMLSX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.45, ALogP 2.33, HBA 8, HBD 2, PSA 109.06, QED 0.63
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2nccn2)n1
InChIKey: MCSPJNRUTZPTDR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.43, ALogP 1.41, HBA 9, HBD 2, PSA 112.3, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(c2cc(-n3nccn3)nc(NCCC(=O)O)n2)CC1
InChIKey: RKZMTKAZVAECMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.47, ALogP 1.28, HBA 10, HBD 2, PSA 121.53, QED 0.55
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2ccnn2)n1
InChIKey: QGHNTTDHHRVMEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.42, ALogP 1.55, HBA 8, HBD 2, PSA 109.06, QED 0.66
Compound (SMILES): O=C(O)CCNc1nc(N2CCC(c3ccccc3)CC2)cc(-n2ccnn2)n1
InChIKey: XLGXBYWRQYQPAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.45, ALogP 2.33, HBA 8, HBD 2, PSA 109.06, QED 0.63
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2ccnn2)n1
InChIKey: ZYHGQNBKWXTCMY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.4, ALogP 1.51, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2ccnn2)n1
InChIKey: SMYBXTWCLHLORT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.43, ALogP 1.41, HBA 9, HBD 2, PSA 112.3, QED 0.59
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cc3ccccc3n2)n1
InChIKey: LDTKZCYBURIJJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.5, ALogP 3.31, HBA 7, HBD 2, PSA 96.17, QED 0.49
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(F)cc3)CC2)cc(-n2cc3ccccc3n2)n1
InChIKey: GLJXHYDYHKCRRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 461.5, ALogP 3.17, HBA 8, HBD 2, PSA 99.41, QED 0.43
Compound (SMILES): O=C(O)CCNc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(-n2cc3ccccc3n2)n1
InChIKey: WPYJAUVCWNRUBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.4, ALogP 4.34, HBA 8, HBD 2, PSA 99.41, QED 0.38
Compound (SMILES): O=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2cc3ccccc3n2)n1
InChIKey: QETJYHWPQGQNPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of JMJD3 (unknown origin) using biotinylated H3K27me3 peptide as substrate after 1 hr by AlphaLISA assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.47, ALogP 3.26, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CC(C)n1nc(/C=N/O)c2c(N)ncnc21
InChIKey: JAHRWOGKTCQYGO-QLKAYGNNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 220.24, ALogP 0.8, HBA 7, HBD 2, PSA 102.21, QED 0.44
Compound (SMILES): CC(C)n1nc(/C=N/OCc2ccccc2)c2c(N)ncnc21
InChIKey: NLQTYHUXTGSFJJ-DNTJNYDQSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 310.36, ALogP 2.54, HBA 7, HBD 1, PSA 91.21, QED 0.58
Compound (SMILES): CC(C)n1nc(C2=NOC(c3ccccc3)C2)c2c(N)ncnc21
InChIKey: SPJOGDJIBSUIEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 322.37, ALogP 2.86, HBA 7, HBD 1, PSA 91.21, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccccc3)on2)c2c(N)ncnc21
InChIKey: UYPAZLCAEXETGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.36, ALogP 3.31, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2cc(Cc3ccccc3)on2)c2c(N)ncnc21
InChIKey: ABGLLJUFNHUDND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.38, ALogP 3.24, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccc(F)cc3)on2)c2c(N)ncnc21
InChIKey: PYQBLKGHLKNKLQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.35, ALogP 3.45, HBA 7, HBD 1, PSA 95.65, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cc(-c3ccccn3)on2)c2c(N)ncnc21
InChIKey: OGYKRHXGMVISFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 321.34, ALogP 2.71, HBA 8, HBD 1, PSA 108.54, QED 0.62
Compound (SMILES): CCc1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
InChIKey: IXIOODGNPWABRK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 272.31, ALogP 2.21, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): CC(C)c1cc(-c2nn(C(C)C)c3ncnc(N)c23)no1
InChIKey: AFAMHDCPKBZSGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 286.34, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cc(C(C)(C)C)on2)c2c(N)ncnc21
InChIKey: PVILOETVWWGWOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.37, ALogP 2.94, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: UEJXELMBDCXXAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.32, ALogP 2.52, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2cc(C3CCCC3)on2)c2c(N)ncnc21
InChIKey: SELSULZVJPUFGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.38, ALogP 3.3, HBA 7, HBD 1, PSA 95.65, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc(C3CCCCC3)on2)c2c(N)ncnc21
InChIKey: QRRSZJDNULZKHW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human wild type RET by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 326.4, ALogP 3.69, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccon2)c2c(N)ncnc21
InChIKey: XDCYXAKOLDNLEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 244.26, ALogP 1.64, HBA 7, HBD 1, PSA 95.65, QED 0.74
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cc(C4CC4)on3)c12
InChIKey: RXSPIELJIFZXML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 242.24, ALogP 1.47, HBA 6, HBD 2, PSA 106.51, QED 0.7
Compound (SMILES): Cn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: OXVYQVULGJDEAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 256.27, ALogP 1.48, HBA 7, HBD 1, PSA 95.65, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2Cc1ccccc1
InChIKey: OWROSELBAIWMET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 332.37, ALogP 2.99, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CCCCCCCn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: XZDHDAPDGKNDSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.43, ALogP 3.91, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): CC(C)(O)Cn1nc(-c2cc(C3CC3)on2)c2c(N)ncnc21
InChIKey: NFDLSCQLHCRXKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.35, ALogP 1.71, HBA 8, HBD 2, PSA 115.88, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2C1CCCCC1
InChIKey: URHCJSWLNCXUMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.39, ALogP 3.45, HBA 7, HBD 1, PSA 95.65, QED 0.79
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C3CC3)on1)nn2C1CCOCC1
InChIKey: LPGYFCNQHVYZGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human Ret V804M mutant by radiometric assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 326.36, ALogP 2.29, HBA 8, HBD 1, PSA 104.88, QED 0.79
Compound (SMILES): CCCCCCOc1ccc(C2=NCCN2)cc1
InChIKey: KAEKVUDQYWRMFT-UHFFFAOYSA-N
Target: CviR transcriptional regulator (SINGLE PROTEIN), Chromobacterium violaceum
UniProt: D3W065
Assay: Inhibition of CviR in Chromobacterium violaceum CV026 assessed as reduction of violacein production after 15 hrs
Measurement: IC50 = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.35, ALogP 3, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): O=C(COc1ccc(C2=NCCN2)cc1)Nc1ccccc1
InChIKey: VHHJMPXCBTTZEA-UHFFFAOYSA-N
Target: CviR transcriptional regulator (SINGLE PROTEIN), Chromobacterium violaceum
UniProt: D3W065
Assay: Inhibition of CviR in Chromobacterium violaceum CV026 assessed as reduction of violacein production after 15 hrs
Measurement: IC50 = 66080 nM (pChEMBL 4.179999828338623)
Descriptors: MW 295.34, ALogP 2.05, HBA 4, HBD 2, PSA 62.72, QED 0.89
Compound (SMILES): CCCCCCOc1ccc(C2=NCCO2)cc1
InChIKey: FTFRPARVGSBALM-UHFFFAOYSA-N
Target: CviR transcriptional regulator (SINGLE PROTEIN), Chromobacterium violaceum
UniProt: D3W065
Assay: Inhibition of CviR in Chromobacterium violaceum CV026 assessed as reduction of violacein production after 15 hrs
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 247.34, ALogP 3.42, HBA 3, HBD 0, PSA 30.82, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: IFZYACLAXSUXIA-XLHTUFDUSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1755.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: MVFHCICLNCIWGH-MADVRVISSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1752.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CGBAMIBJJCZHJP-OURMEKFGSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1665.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: JVKCDZHENPOBLT-UJDSMLCVSA-N
Target: Telomeric repeat-binding factor 2-interacting protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYB0
Assay: Competitive binding to RAP1 (unknown origin) incubated for 1 hr by fluorescence polarization-based binding assay
Measurement: IC50 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 1563.98
Compound (SMILES): CCOC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OCC)[C@H](c1ccc(O)c(O)c1)O2
InChIKey: QNJRJGPVTFCVCS-ZLNADXECSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 414.41, ALogP 3.16, HBA 8, HBD 3, PSA 122.52, QED 0.37
Compound (SMILES): CCCCOC(=O)/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OCCCC)[C@H](c1ccc(O)c(O)c1)O2
InChIKey: SSTHWFGIACUKDO-FKIJPYOHSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.52, ALogP 4.72, HBA 8, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): O=C(/C=C/c1cc(O)c2c(c1)[C@@H](C(=O)OCCc1ccccc1)[C@H](c1ccc(O)c(O)c1)O2)OCCc1ccccc1
InChIKey: MKUCYYXMPADMOH-RBUPXXSZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.61, ALogP 5.61, HBA 8, HBD 3, PSA 122.52, QED 0.13
Compound (SMILES): O=C(/C=C/c1cc(O)c2c(c1)[C@H](C(=O)OCCc1ccccc1)[C@@H](c1ccc(O)c(O)c1)O2)OCCc1ccccc1
InChIKey: MKUCYYXMPADMOH-MNLABZRXSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in IL-1beta stimulated human A549 cell microsomes using PGH2 as substrate assessed as suppression of PGE2 formation preincubated for 15 mins followed by substrate addition by reversed phase-HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 566.61, ALogP 5.61, HBA 8, HBD 3, PSA 122.52, QED 0.13
Compound (SMILES): CCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ZAEZNXWQXRWNAT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.51, ALogP 3.6, HBA 5, HBD 1, PSA 75.68, QED 0.48
Compound (SMILES): CCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: UZGSDNBZEHWGQT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 426.54, ALogP 3.99, HBA 5, HBD 1, PSA 75.68, QED 0.44
Compound (SMILES): CC(C)S(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: XRYRIHDQYUTOJL-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.54, ALogP 3.99, HBA 5, HBD 1, PSA 75.68, QED 0.46
Compound (SMILES): CC(C)CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: LXEDMOOLYSISPT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.57, ALogP 4.24, HBA 5, HBD 1, PSA 75.68, QED 0.42
Compound (SMILES): O=S(=O)(C1CC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VASICDYHZRSWQB-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 424.52, ALogP 3.74, HBA 5, HBD 1, PSA 75.68, QED 0.47
Compound (SMILES): O=S(=O)(C1CCCCC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VZNUGBVVOUTYII-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 466.6, ALogP 4.91, HBA 5, HBD 1, PSA 75.68, QED 0.4
Compound (SMILES): O=S(=O)(C1CCOC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: YMACIXCRDONPNU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.55, ALogP 3.37, HBA 6, HBD 1, PSA 84.91, QED 0.44
Compound (SMILES): CCCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VUDQVHQKNYHUKQ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 440.57, ALogP 4.38, HBA 5, HBD 1, PSA 75.68, QED 0.4
Compound (SMILES): COCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: SZOZTABZVQOHHU-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.54, ALogP 3.23, HBA 6, HBD 1, PSA 84.91, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: GYURIXMTAROCJW-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460.56, ALogP 4.64, HBA 5, HBD 1, PSA 75.68, QED 0.37
Compound (SMILES): O=S(=O)(Cc1ccccc1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: ATBAEWYTYWFVIA-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.58, ALogP 4.78, HBA 5, HBD 1, PSA 75.68, QED 0.33
Compound (SMILES): CS(=O)(=O)NCC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OIXAFYAOQQBQSF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.4, ALogP 1.7, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): CCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: AXIAMKNULPHGQG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.45, ALogP 2.44, HBA 4, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CCCN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: OJSUWVFIOHAVRZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Reduction of amplitude effect of PER2 in human U2OS cells harboring Per2-dLuc luciferase reporter gene assessed as effects on circadian rhythms
Measurement: EC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.48, ALogP 2.83, HBA 4, HBD 1, PSA 62.54, QED 0.7
Compound (SMILES): CC(C)N(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: FBWKNGXJSCDCLF-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.48, ALogP 2.83, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CC(C)CN(CC(O)Cn1c2ccccc2c2ccccc21)S(C)(=O)=O
InChIKey: ZBRXNRXBDZNDTR-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.51, ALogP 3.07, HBA 4, HBD 1, PSA 62.54, QED 0.69