lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2)c(Cl)c1
InChIKey: ZJXFJHDVMUUPDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 352.82, ALogP 5.01, HBA 3, HBD 1, PSA 45.48, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)Cc3ccccc32)c(Cl)c1
InChIKey: BMRLAGDMIUKPFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 366.8, ALogP 4.71, HBA 3, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2CCc3ccccc32)c(Cl)c1
InChIKey: FWIWSPGYSIRQPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 352.82, ALogP 5.19, HBA 3, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccnc3C2)c(Cl)c1
InChIKey: VTJUZMJXUPHWSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 353.81, ALogP 4.41, HBA 4, HBD 1, PSA 58.37, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2CCOc3ccccc32)c(Cl)c1
InChIKey: HSBXNCYRRGDCLA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.82, ALogP 5.02, HBA 4, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2CCOc3ncccc32)c(Cl)c1
InChIKey: XULLEQBBAWYJLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.81, ALogP 4.42, HBA 5, HBD 1, PSA 67.6, QED 0.74
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2CCc3ccccc3C2=O)c(Cl)c1
InChIKey: BXIWLGFZMVSNKL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.83, ALogP 4.7, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2CCc3ccccc3C2)c(Cl)c1
InChIKey: PLENDPYAKXQIAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 366.85, ALogP 5.06, HBA 3, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: FVHRTMALRHTFIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP34A (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cc(Cl)ccc3C2=O)c(Cl)c1
InChIKey: HYHWSRWYMPPWAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: KAVRSDURXBJOEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(C)cccc3C2=O)c(Cl)c1
InChIKey: YVULZYAWVWJKCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.83, ALogP 4.96, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(F)cccc3C2=O)c(Cl)c1
InChIKey: JGAVQGBFTGHKPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.79, ALogP 4.79, HBA 3, HBD 1, PSA 62.55, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Br)cccc3C2=O)c(Cl)c1
InChIKey: QBTSXTDROCIJQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.7, ALogP 5.42, HBA 3, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c(Cl)c1
InChIKey: UXUVGRIWXKTZRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.8, ALogP 5.67, HBA 3, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(C#N)cccc3C2=O)c(Cl)c1
InChIKey: RSXZASOXDPHKLM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 391.81, ALogP 4.53, HBA 4, HBD 1, PSA 86.34, QED 0.71
Compound (SMILES): COc1cccc2c1CN(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O
InChIKey: AXPKFWPLTXHKSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 396.83, ALogP 4.66, HBA 4, HBD 1, PSA 71.78, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ncccc3C2=O)c(Cl)c1
InChIKey: YWGOCCQPXCAVAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 4.05, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccnc3C2=O)c(Cl)c1
InChIKey: GRCRIBYJRCZIOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 367.79, ALogP 4.05, HBA 4, HBD 1, PSA 75.44, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3nccnc3C2=O)c(Cl)c1
InChIKey: AUZWVLIWYTXJPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 368.78, ALogP 3.44, HBA 5, HBD 1, PSA 88.33, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2(C)C)c(Cl)c1
InChIKey: LGEDWHYKQYAEIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.86, ALogP 5.39, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: MOQUYJYEUZNQIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 332.36, ALogP 4, HBA 3, HBD 1, PSA 62.55, QED 0.79
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1
InChIKey: AUUPSFFSNGOHPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.8, ALogP 4.65, HBA 3, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1
InChIKey: VAMYHVAMPMQJMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 366.8, ALogP 4.65, HBA 3, HBD 1, PSA 62.55, QED 0.73
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1Cl
InChIKey: SRKNVVBVQPCTIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 401.25, ALogP 5.31, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1Cl
InChIKey: JLWGYGOAOPIKAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.69, ALogP 5.96, HBA 3, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)c(Cl)c1Cl
InChIKey: BANQANUDHCJRHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 435.69, ALogP 5.96, HBA 3, HBD 1, PSA 62.55, QED 0.55
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)cc1F
InChIKey: MXHOCFIYIWHXBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 350.35, ALogP 4.14, HBA 3, HBD 1, PSA 62.55, QED 0.77
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)cc1F
InChIKey: GTTBSQBPCNNRLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.79, ALogP 4.79, HBA 3, HBD 1, PSA 62.55, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)cc1F
InChIKey: KCPKPYOQOIGRML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 384.79, ALogP 4.79, HBA 3, HBD 1, PSA 62.55, QED 0.71
Compound (SMILES): Cc1cccnc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: OZFPZIADDZVWTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.83, ALogP 4.46, HBA 3, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): Cc1cccnc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: JBKGVKFDQFBQHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 412.28, ALogP 5.11, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): Cc1cccnc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: AHMIAXSHMNRUDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 412.28, ALogP 5.11, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): O=C(Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: ANLQEDUVRYARCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 398.25, ALogP 4.8, HBA 3, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): O=C(Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: WNVIILFIIUEONN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.69, ALogP 5.45, HBA 3, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2Cc3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: XSVQZUBSNYPXCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 432.69, ALogP 5.45, HBA 3, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: DHBPCATYNFLMAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 383.86, ALogP 4.52, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2Cc3c(Cl)cccc3C2=O)c(Cl)c1
InChIKey: WHFYJBKUEYVYEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.31, ALogP 5.17, HBA 4, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2Cc3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BVURCENMQQMGOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.31, ALogP 5.17, HBA 4, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)Cc3ccccc3C2=O)c(Cl)c1
InChIKey: IMTQHWXBLDNQNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.81, ALogP 4.22, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)Cc3ccccc3CC2=O)c(Cl)c1
InChIKey: FBDZCNSGGOSWRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.84, ALogP 4.15, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)CCc3ccccc32)c(Cl)c1
InChIKey: HABFYJXTDIIMQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulatory activity at human mGlu1 receptor expressed in wild type T-Rex293 cells assessed as increase in glutamate-induced calcium mobilization pre-incubated for 2.5 mins before glutamate stimulation for 1 min
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.83, ALogP 5.1, HBA 3, HBD 1, PSA 62.55, QED 0.69
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cn(CC(O)Cn2cc(/C=C3\C(=O)Nc4ccccc43)c3ccccc32)c2ccccc12
InChIKey: BNNUSMGZUFNNHO-VYTBREFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as conversion of dihydrofolic acid to tetrahydrfolic acid by enzyme immunoassay in presence of NADPH
Measurement: Ki = 5.83 nM (pChEMBL 8.229999542236328)
Descriptors: MW 576.66, ALogP 6.64, HBA 5, HBD 3, PSA 88.29, QED 0.19
Compound (SMILES): CCn1cc(Nc2nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)ncc2Cl)c(S(=O)(=O)C(C)C)n1
InChIKey: NNNQIXXZLQIIFE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.17, ALogP 5.58, HBA 10, HBD 3, PSA 123.06, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: SHQNIGYVFYUGAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 588.18, ALogP 5.89, HBA 10, HBD 3, PSA 123.06, QED 0.27
Compound (SMILES): COc1ccc(Cn2cc(Nc3nc(Nc4cc(C)c(C5CCNCC5)cc4OC(C)C)ncc3Cl)c(S(=O)(=O)C(C)C)n2)cc1
InChIKey: WBSZNOLBKNHSNR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 668.26, ALogP 6.62, HBA 11, HBD 3, PSA 132.29, QED 0.15
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3c[nH]nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: OHBUYGUYAHBVAP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 548.11, ALogP 5.09, HBA 9, HBD 4, PSA 133.92, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(C)(=O)=O)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: RJVJDGKCWCWNSB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 534.09, ALogP 4.32, HBA 10, HBD 3, PSA 123.06, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: KXXMHYNEJGGZSK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.17, ALogP 5.34, HBA 10, HBD 3, PSA 123.06, QED 0.29
Compound (SMILES): CCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(C3CCNCC3)cc2OC(C)C)ncc1Cl
InChIKey: XSVGIEWPPRGQHN-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 576.17, ALogP 5.49, HBA 10, HBD 3, PSA 123.06, QED 0.29
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: AATYURAHVNWLEE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 590.19, ALogP 5.73, HBA 10, HBD 3, PSA 123.06, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C3CC3)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CVLZXOYFNILXDY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.12, ALogP 4.85, HBA 10, HBD 3, PSA 123.06, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)N(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: JOFOHPGTYMPHSG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 6683 nM (pChEMBL 5.170000076293945)
Descriptors: MW 563.13, ALogP 4.16, HBA 10, HBD 3, PSA 126.3, QED 0.35
Compound (SMILES): CNC(=O)c1nn(C)cc1Nc1nc(Nc2cc(C)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIKey: ZZTQQSYGKKAYBJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.06, ALogP 4.37, HBA 9, HBD 3, PSA 109.23, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: SIOUACIAGFVHDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.02, ALogP 4.88, HBA 9, HBD 2, PSA 103.92, QED 0.48
Compound (SMILES): Cc1nc(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC3CC3)ncc2Cl)c(S(=O)(=O)C(C)C)s1
InChIKey: UJLWFRSYBKZXKS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 591.2, ALogP 6.22, HBA 10, HBD 2, PSA 109.34, QED 0.3
Compound (SMILES): Cc1nc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC3CC3)ncc2Cl)s1
InChIKey: FVYFUBBESBXRRY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 591.2, ALogP 6.22, HBA 10, HBD 2, PSA 109.34, QED 0.3
Compound (SMILES): Cc1cc(Nc2ncc(F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: INERIZRTIMJCKA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.7, ALogP 4.68, HBA 10, HBD 2, PSA 114.27, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: BICQMEAKPHLXHM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.73, ALogP 4.85, HBA 10, HBD 2, PSA 114.27, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncc(C#N)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: AGIRNEBXGBDUTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.72, ALogP 4.41, HBA 11, HBD 2, PSA 138.06, QED 0.38
Compound (SMILES): Cc1cc(Nc2ncnc(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(C)CC1
InChIKey: QZTJFPNDINUDKF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 540.69, ALogP 3.93, HBA 11, HBD 2, PSA 127.16, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCOCC1
InChIKey: CBNTZTDYPLUBLE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 561.11, ALogP 5.28, HBA 10, HBD 2, PSA 120.26, QED 0.36
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCS(=O)(=O)CC1
InChIKey: VZSVLICFJUTMIT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 609.17, ALogP 4.67, HBA 11, HBD 2, PSA 145.17, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@@H](NC(C)C)CC1
InChIKey: XIXFJPIIYYRJSO-OYRHEFFESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.23, ALogP 6.41, HBA 10, HBD 3, PSA 123.06, QED 0.22
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@H](NC(C)C)CC1
InChIKey: XIXFJPIIYYRJSO-MEMLXQNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.23, ALogP 6.41, HBA 10, HBD 3, PSA 123.06, QED 0.22
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1[C@H]1CC[C@@H](NC2CC2)CC1
InChIKey: SHEWZWKNEYRLAO-BGYRXZFFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 614.22, ALogP 6.16, HBA 10, HBD 3, PSA 123.06, QED 0.23
Compound (SMILES): Cc1cc(SCc2cnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OCC(=O)O
InChIKey: FYWOLZQWHVHKNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR delta (unknown origin) transfected in HEK293 cells after 24 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.47, ALogP 6.03, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=P(O)(CCO)OCCC#CC#CCCCCCC/C=C/I
InChIKey: SPLMHQCLYOPLPK-ACCUITESSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR delta (unknown origin) transfected in HEK293 cells after 24 hrs by dual-luciferase reporter gene assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 438.24, ALogP 3.87, HBA 3, HBD 2, PSA 66.76, QED 0.22
Compound (SMILES): O=P(O)(OCO)OCCC#CC#CCCCCCC/C=C/I
InChIKey: OQSPENFEVAMNCV-ACCUITESSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR delta (unknown origin) transfected in HEK293 cells after 24 hrs by dual-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.21, ALogP 3.76, HBA 4, HBD 2, PSA 75.99, QED 0.17
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C1CC1
InChIKey: VUIKGURXLCYPIJ-VIFPVBQESA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C1CC1
InChIKey: VUIKGURXLCYPIJ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H](Nc1ncnc2c1nn1ccccc21)C(C)(C)C
InChIKey: COFRNOOALHPCJT-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 269.35, ALogP 3.12, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC(C)(C)CCNc1ncnc2c1nn1ccccc21
InChIKey: HHIMHZFKPVFWSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 269.35, ALogP 3.13, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): c1ccn2nc3c(NC4CCCCC4)ncnc3c2c1
InChIKey: ILGCWVIQXYCYSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(NC4CCCCCC4)ncnc3c2c1
InChIKey: JOBBNADSLAYKJJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 281.36, ALogP 3.41, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): c1ccn2nc3c(NC4CCCCCCC4)ncnc3c2c1
InChIKey: IFMLONFXPGBHMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.39, ALogP 3.8, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC(Nc1ncnc3c1nn1ccccc31)C2
InChIKey: NBFCGVYVLNPVSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 301.35, ALogP 2.86, HBA 5, HBD 1, PSA 55.11, QED 0.62
Compound (SMILES): c1ccn2nc3c(NC4C5CC6CC(C5)CC4C6)ncnc3c2c1
InChIKey: ZRTSMEPGGWNWDK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.41, ALogP 3.51, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): c1ccn2nc3c(NC45CC6CC(CC(C6)C4)C5)ncnc3c2c1
InChIKey: NZJJGERSRVKNOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 319.41, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): OC12CC3CC(C1)CC(Nc1ncnc4c1nn1ccccc41)(C3)C2
InChIKey: VQFWCVJRLWXIEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 335.41, ALogP 2.77, HBA 6, HBD 2, PSA 75.34, QED 0.75
Compound (SMILES): C[C@H]1CC[C@H](Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: KXVXHDZDIBASDI-HAQNSBGRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 281.36, ALogP 3.27, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC1(C)CCC(Nc2ncnc3c2nn2ccccc32)CC1
InChIKey: FTXDDNJNCMXZRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.39, ALogP 3.66, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): c1ccn2nc3c(N[C@H]4C[C@@H]5CC[C@H]4C5)ncnc3c2c1
InChIKey: KQNFMYWDXNSOHC-WOPDTQHZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1ncnc3c1nn1ccccc31)C2(C)C
InChIKey: YWDRLQJERKWZHT-XJFOESAGSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulation of rat mGluR1 expressed in HEK293 cells assessed as inhibition of glutamate induced calcium mobilization by calcium mobilization assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.43, ALogP 3.76, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: ZPYRUOYVPBBTOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 14770 nM (pChEMBL 4.829999923706055)
Descriptors: MW 403.41, ALogP 3.26, HBA 3, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: JUXFMQGMNJPCTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.5, ALogP 1.77, HBA 5, HBD 3, PSA 138.67, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: NGZCUAPCJNBUEU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 478.53, ALogP 1.45, HBA 5, HBD 3, PSA 138.67, QED 0.44
Compound (SMILES): COc1cc(CNC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc(OC)c1OC
InChIKey: WIABGRDVOBDKBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 489.53, ALogP 2.82, HBA 6, HBD 2, PSA 106.2, QED 0.45
Compound (SMILES): O=C(CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: INQQFIRLBWFBMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 417.44, ALogP 3.65, HBA 3, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: IDPGKCGNALPSDI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 429.48, ALogP 3.52, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: IWYSIRLFOMZCSF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 478.53, ALogP 2.16, HBA 5, HBD 3, PSA 138.67, QED 0.45
Compound (SMILES): O=C(CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1
InChIKey: ILUUXEPPRBUCGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 10780 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.47, ALogP 3.33, HBA 3, HBD 2, PSA 78.51, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CCN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: LQYKWDLNENUREX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 443.5, ALogP 3.2, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1
InChIKey: CUQSBYJYIVHHFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 25220 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.4, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1
InChIKey: BZIXIEVSXWQXTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 25010 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.43, ALogP 3.37, HBA 4, HBD 1, PSA 75.71, QED 0.51