lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cccnc3)ccn2)c1
InChIKey: OZOSQHJXNGWMNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.34, ALogP 3.83, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: KFIGFLNMPKDABO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 312.35, ALogP 3.29, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: FKYSTOFJUNWINY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.2, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: MLKVYONOVQIBCW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.2, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)c1cc(Oc2cccnc2)ccn1
InChIKey: HWGXKUXOOXSJPS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 8990 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.33, ALogP 2.98, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3cccnc3)ccn2)s1
InChIKey: MVEUCGWTHZESDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.35, ALogP 3.29, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cc(Oc2cccnc2)ccn1
InChIKey: LBSBYZVEDGLNRA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)c1cc(Oc2cccnc2)ccn1
InChIKey: SLBKSQLUSXMLIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): O=C(Nc1ccccn1)c1cc(Oc2cccnc2)ccn1
InChIKey: ZBXLGNOACNOXLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 292.3, ALogP 2.92, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): CCc1cccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: YXOSIRXCCBWPLW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)c2cc(Oc3cccnc3)ccn2)nn1C
InChIKey: MREQJDXEIOSUNO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.32, ALogP 1.96, HBA 7, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2cc(Oc3cccnc3)ccn2)ccn1
InChIKey: KHOMIVRORKAZHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 306.33, ALogP 3.22, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cn1cnc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: MAOJNXMWNBKKPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.29, ALogP 1.65, HBA 7, HBD 1, PSA 94.82, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: PBWMGRSFRHTTAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 322.32, ALogP 2.92, HBA 6, HBD 1, PSA 86.23, QED 0.78
Compound (SMILES): O=C(Nc1ccncn1)c1cc(Oc2cccnc2)ccn1
InChIKey: AODJWRXPLVIUQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.29, ALogP 2.31, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: OXQIXCBHDFYOGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.34, ALogP 2.68, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)c2cncc(Oc3cccnc3)c2)sc1F
InChIKey: XJTRSSWEYKGLOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.43, HBA 6, HBD 1, PSA 77, QED 0.79
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cncc(Oc2cccnc2)c1
InChIKey: NMHQRNXVVBKDJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.32, ALogP 4, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1ccccn1)c1cncc(Oc2cccnc2)c1
InChIKey: LLMXTODIRMCNBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.3, ALogP 2.92, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cncc(Oc3cccnc3)c2)n1
InChIKey: MWZNQRPRJKAROY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 312.35, ALogP 3.29, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#Cc1csc(NC(=O)c2cc(Oc3cccnc3)ccn2)n1
InChIKey: VMWCCEATIPEOHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 323.34, ALogP 2.85, HBA 7, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
InChIKey: HQSAJPPYHDESIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 313.34, ALogP 2.68, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1nc(C(F)(F)F)cs1)c1cc(Oc2cccnc2)ccn1
InChIKey: JFOKHDFNIICWIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.32, ALogP 4, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)c1cc(Oc2cncnc2)ccn1
InChIKey: IXVAXPNZJYHCKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 299.31, ALogP 2.37, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): CN(c1cccnc1)c1ccnc(C(=O)Nc2nccs2)c1
InChIKey: BWKFDAQAIGCQTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 311.37, ALogP 2.95, HBA 6, HBD 1, PSA 71.01, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(N(C)c3cccnc3)ccn2)n1
InChIKey: KWGHZOICHBCCFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 325.4, ALogP 3.26, HBA 6, HBD 1, PSA 71.01, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)c2cc(N(C)c3cncnc3)ccn2)n1
InChIKey: ICCLINKATILEGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.39, ALogP 2.66, HBA 7, HBD 1, PSA 83.9, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1ccnc(C(=O)Nc2ncccc2F)c1
InChIKey: DYUBPNONPFXCPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.32, ALogP 2.43, HBA 6, HBD 1, PSA 83.9, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1ccnc(C(=O)Nc2ccc(F)cn2)c1
InChIKey: LTRXQFSXZNJYOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 324.32, ALogP 2.43, HBA 6, HBD 1, PSA 83.9, QED 0.79
Compound (SMILES): O=C(NC1CCC1)c1cc(Oc2cccnc2)ccn1
InChIKey: JBRYOHHTHQHYRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.3, ALogP 2.55, HBA 4, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=C(NC1CCCC1)c1cc(Oc2cccnc2)ccn1
InChIKey: QOJSWKJOCVKHSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.33, ALogP 2.94, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Oc2cccnc2)ccn1
InChIKey: GYEXHWFEZGSJAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.36, ALogP 3.33, HBA 4, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Oc2cccnc2)ccn1
InChIKey: KALPKALDAQOVGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 3.72, HBA 4, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): O=C(NC1CCOCC1)c1cc(Oc2cccnc2)ccn1
InChIKey: HUIJXCUUBSRUPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.18, HBA 5, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): CN(c1cncnc1)c1ccnc(C(=O)Nc2ccccn2)c1
InChIKey: OZAALONENRLXEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.33, ALogP 2.29, HBA 6, HBD 1, PSA 83.9, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cc(N(C)c3cncnc3)ccn2)n1
InChIKey: ZVRKZIBPVUEXBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.36, ALogP 2.6, HBA 6, HBD 1, PSA 83.9, QED 0.8
Compound (SMILES): CN(c1cncnc1)c1ccnc(C(=O)Nc2cccc(Cl)n2)c1
InChIKey: JAXPNTJMNPYTIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 2.94, HBA 6, HBD 1, PSA 83.9, QED 0.74
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)c1cc(Oc2cccnc2)ccn1
InChIKey: ILOYVZADDSOBFT-JOCQHMNTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.36, ALogP 2.3, HBA 5, HBD 2, PSA 84.34, QED 0.9
Compound (SMILES): O=C(Nc1ccccn1)c1cc(Oc2cncnc2)ccn1
InChIKey: FELLWSPKJLIKKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 293.29, ALogP 2.31, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)ccn2)n1
InChIKey: MQJNIJYRBOZJEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 307.31, ALogP 2.62, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)ccn1
InChIKey: VJCZZCNDIYFAPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1ncccc1F)c1cc(Oc2cncnc2)ccn1
InChIKey: FLOLRZZMIIAAQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1ncc(F)cc1F)c1cc(Oc2cncnc2)ccn1
InChIKey: BOEWIZQAADNTST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.27, ALogP 2.59, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Cl)n1)c1cc(Oc2cncnc2)ccn1
InChIKey: UMYHTSFSQDURMB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cc(Oc2cncnc2)ccn1
InChIKey: DWTDAZRABRDUSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(NC1CCCCCC1)c1cc(Oc2cncnc2)ccn1
InChIKey: DJJCAFFBYJWYOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 3.12, HBA 5, HBD 1, PSA 77, QED 0.88
Compound (SMILES): O=C(NC1CCOCC1)c1cc(Oc2cncnc2)ccn1
InChIKey: BHCLWZXRDOIAFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.32, ALogP 1.57, HBA 6, HBD 1, PSA 86.23, QED 0.92
Compound (SMILES): O=C(Nc1nc(CF)cs1)c1cc(Oc2cncnc2)ccn1
InChIKey: AHESFMTZWHPOII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.33, ALogP 2.84, HBA 7, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): O=C(Nc1cc(F)ccn1)c1cc(Oc2cncnc2)ccn1
InChIKey: FXBAUBWMBYTCIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)c2cc(Oc3cncnc3)ccn2)ncc1F
InChIKey: URYPAIGCTMSWFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncnc2)ccn1
InChIKey: GGFLPDBSANBACY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: mGluR5 activity was determined in a cell-based assay.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(N)=O)c[nH]4)c3)cc2)c1
InChIKey: ZIWJUDIEIITPBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 445.45, ALogP 5.06, HBA 4, HBD 4, PSA 122.13, QED 0.33
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NO)c[nH]4)c3)cc2)c1
InChIKey: JYJKNIHQZXCKPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.45, ALogP 5.08, HBA 5, HBD 5, PSA 128.37, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC5)c[nH]4)c3)cc2)c1
InChIKey: NATCVTPFVHNWNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.52, ALogP 5.81, HBA 4, HBD 3, PSA 99.35, QED 0.32
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCCO)c[nH]4)c3)cc2)c1
InChIKey: IHGRRQDGJVUJSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.53, ALogP 5.07, HBA 5, HBD 5, PSA 128.37, QED 0.2
Compound (SMILES): COCCOCCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIKey: ZTKFPHZIKPFWHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 548.57, ALogP 5.78, HBA 7, HBD 3, PSA 123.8, QED 0.15
Compound (SMILES): CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIKey: PNZPQILWJFYHBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 473.51, ALogP 5.71, HBA 4, HBD 4, PSA 108.14, QED 0.28
Compound (SMILES): COCCOC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIKey: LDZCJDGPCDLDBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.52, ALogP 5.76, HBA 6, HBD 3, PSA 114.57, QED 0.2
Compound (SMILES): COCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3)ccn2)c1
InChIKey: RMNKPGDNDJKBFS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.53, ALogP 5.34, HBA 5, HBD 4, PSA 117.37, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)cc2)c1
InChIKey: PTUJZMRANLZUJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.45, ALogP 5.52, HBA 4, HBD 4, PSA 116.34, QED 0.32
Compound (SMILES): COC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1
InChIKey: DIIYUCGQWFCATH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.48, ALogP 5.61, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1
InChIKey: OZDSCFUWIKCNMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.43, ALogP 5.8, HBA 4, HBD 4, PSA 116.34, QED 0.29
Compound (SMILES): COC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cc(C)ccc4F)cc3F)ccn2)c1
InChIKey: GDVIJPSACXJPNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.46, ALogP 5.89, HBA 5, HBD 3, PSA 105.34, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: SHBRUTWFWUZDLM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.41, ALogP 6.37, HBA 4, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): COC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ccn2)c1
InChIKey: WFDUJJHNSGKSEH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.44, ALogP 6.46, HBA 5, HBD 3, PSA 105.34, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(-c3cc(C(=O)O)c[nH]3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QLJWNTHEJPFKDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.86, ALogP 6.88, HBA 4, HBD 4, PSA 116.34, QED 0.22
Compound (SMILES): COC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)c1
InChIKey: PCRSNTPQMKKFOB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.89, ALogP 6.97, HBA 5, HBD 3, PSA 105.34, QED 0.23
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4csc(C(=O)O)c4)c3)cc2)c1
InChIKey: CMTCPKAGQNJXKX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.49, ALogP 6.39, HBA 5, HBD 3, PSA 100.55, QED 0.31
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4c[nH]c(C(=O)OCCO)c4)c3)cc2)c1
InChIKey: KBODGSZGDDPYTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.49, ALogP 5.11, HBA 6, HBD 4, PSA 125.57, QED 0.25
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(CC(=O)O)CC5)c[nH]4)c3)cc2)c1
InChIKey: CPWVAJYMUPHYMT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 571.61, ALogP 6.29, HBA 5, HBD 4, PSA 136.65, QED 0.2
Compound (SMILES): COC(=O)CC1CCN(C(=O)c2c[nH]c(-c3cc(Oc4ccc(NC(=O)Nc5cc(C)ccc5F)cc4)ccn3)c2)CC1
InChIKey: VCYAFRAXIHPXCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 585.64, ALogP 6.38, HBA 6, HBD 3, PSA 125.65, QED 0.21
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(O)CO)c[nH]4)c3)cc2)c1
InChIKey: IFTIQQFNNNAYRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.53, ALogP 4.04, HBA 6, HBD 6, PSA 148.6, QED 0.2
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCCO)c[nH]4)c3)cc2)c1
InChIKey: UALNJVYZYMGOTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase assays: Kinase assays were performed in 96 well microtiter plates that were coated overnight with 30.mu.g of poly-Glu-Tyr (4:1) in 10 mM Phosphate Buffered Saline (PBS), pH 7.2-7.4. The plates were incubated with 1% BSA and then washed four times with PBS prior to starting the reaction. Reactions were carried out in 120.mu.L reaction volumes containing 3.6.mu.M ATP in kinase buffer (50 mM Hepes buffer pH 7.4, 20 mM MgCl.sub.2, 0.1 mM MnCl.sub.2 and 0.2 mM Na.sub.3 VO.sub.4). Test compounds were reconstituted in 100% DMSO and added to the reaction to give a final DMSO concentration of 5%. Reactions were initiated by the addition 0.5 ng of purified protein. Following a ten minute incubation at 25.degree. C., the reactions were washed four times with PBS containing 0.05% Tween-20. 100.mu.l of a monoclonal anti-phosphotyrosine antibody-peroxidase conjugate was diluted 1:10000 in PBS-Tween-20 and added to the wells for 30 minutes.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.51, ALogP 4.68, HBA 5, HBD 5, PSA 128.37, QED 0.25