lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN(CCO)CCO)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: QBISNYGDFHPMOY-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 601.72, ALogP 3, HBA 9, HBD 4, PSA 154.5, QED 0.16
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(OCCN3CCC(C(=O)O)CC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: JTCJLHTWGXKTKZ-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SR-B1 transiently expressed in human U2OS cells assessed as Dil-HDL uptake preincubated for 2 hrs followed by Dil-HDL addition measured after 2 hrs by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 625.74, ALogP 4.51, HBA 8, HBD 3, PSA 151.34, QED 0.21
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIKey: URJRCICJSDOPRN-OKILXGFUSA-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 386.84, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(Cl)c1
InChIKey: URJRCICJSDOPRN-ZIAGYGMSSA-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 386.84, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)c(Cl)c1
InChIKey: RTENVCBFDRQMCA-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.8, ALogP 4.44, HBA 4, HBD 3, PSA 108.64, QED 0.59
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(NC(=O)c2ccccc2)c(Cl)c1
InChIKey: IWJRDPWZVOOBCD-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 354.79, ALogP 4.75, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2Cc3ccccc3C2=O)c(Cl)c1
InChIKey: DPNKKEVPAFIVKW-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 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.8, ALogP 4.65, HBA 3, HBD 1, PSA 62.55, QED 0.73
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 = 1760 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 = 5710 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 = 9550 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 = 3620 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 = 2610 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 = 781 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 = 2470 nM (pChEMBL 5.610000133514404)
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: 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 = 211 nM (pChEMBL 6.679999828338623)
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 = 484 nM (pChEMBL 6.320000171661377)
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 = 1070 nM (pChEMBL 5.96999979019165)
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 = 878 nM (pChEMBL 6.059999942779541)
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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 445.7, ALogP 5.42, HBA 3, HBD 1, PSA 62.55, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2SC)c1
InChIKey: UMZPHFMLFCWUKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 451.55, ALogP 4.84, HBA 8, HBD 3, PSA 97.4, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2[S+](C)[O-])c1
InChIKey: FFMQMHIJKVJOLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 467.55, ALogP 3.85, HBA 8, HBD 3, PSA 120.46, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2S(C)(=O)=O)c1
InChIKey: CFNWUVOEIPLDFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 483.55, ALogP 3.52, HBA 9, HBD 3, PSA 131.54, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2SC)c1
InChIKey: YCVQQORGOKSWJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 462.58, ALogP 4.65, HBA 8, HBD 3, PSA 91.41, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2[S+](C)[O-])c1
InChIKey: IKRQDDFBJRLOEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.903 nM (pChEMBL 9.039999961853027)
Descriptors: MW 478.58, ALogP 3.66, HBA 8, HBD 3, PSA 114.47, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(C)C)nc3)ncc2[S+](C)[O-])c1
InChIKey: LSBWKIDQXFRQCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 437.53, ALogP 3.29, HBA 8, HBD 3, PSA 118.13, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2[S+](C)[O-])c1
InChIKey: OUESTQAJROIPEZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.65 nM (pChEMBL 8.25)
Descriptors: MW 543.61, ALogP 4.37, HBA 9, HBD 4, PSA 153.22, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c3cnc(Nc4ccc(Oc5ccnc(C(=O)NC)c5)cc4)nc32)c1
InChIKey: LIBFGSCYCZIING-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 536.55, ALogP 3.53, HBA 10, HBD 3, PSA 145.06, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: OWIUGBRCEVFDKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 460.49, ALogP 3.01, HBA 9, HBD 2, PSA 112.3, QED 0.29
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 = 1130 nM (pChEMBL 5.949999809265137)
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 = 2090 nM (pChEMBL 5.679999828338623)
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 = 6930 nM (pChEMBL 5.159999847412109)
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 = 1560 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 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 = 353 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 = 6520 nM (pChEMBL 5.190000057220459)
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 = 1260 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 = 1360 nM (pChEMBL 5.869999885559082)
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 = 1270 nM (pChEMBL 5.900000095367432)
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 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 = 4786.3 nM (pChEMBL 5.320000171661377)
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 = 223.87 nM (pChEMBL 6.650000095367432)
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 = 3630.78 nM (pChEMBL 5.440000057220459)
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 = 1318.26 nM (pChEMBL 5.880000114440918)
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: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 576.66, ALogP 6.64, HBA 5, HBD 3, PSA 88.29, QED 0.19
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C/c1cn(CC(O)Cn2cc(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)c3ccccc32)c2ccccc12
InChIKey: AFUJEDNQCYGRGI-XPFRXSEHSA-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: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 666.65, ALogP 6.46, HBA 9, HBD 3, PSA 174.57, QED 0.09
Compound (SMILES): Nc1ccc2c(c1)/C(=C/c1cn(CC(O)Cn3cc(/C=C4\C(=O)Nc5ccc(N)cc54)c4ccccc43)c3ccccc13)C(=O)N2
InChIKey: HTWOPPGMQLSIKA-XPFRXSEHSA-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: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 606.69, ALogP 5.81, HBA 7, HBD 5, PSA 140.33, QED 0.12
Compound (SMILES): O=C1/C(=C\c2cn(CC(O)Cn3cc(/C=C4\C(=O)N(c5c(Cl)cccc5Cl)c5ccccc54)c4ccccc43)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl
InChIKey: XDJLNDDYGGJARO-IEXCSMOPSA-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: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 866.63, ALogP 12.71, HBA 5, HBD 1, PSA 70.71, QED 0.15
Compound (SMILES): O=C1NC(=O)C(=Cc2cn(CC(O)Cn3cc(C=C4C(=O)NC(=O)NC4=O)c4ccccc43)c3ccccc23)C(=O)N1
InChIKey: CFDBKFURVKAYNN-UHFFFAOYSA-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: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 566.53, ALogP 1.16, HBA 9, HBD 5, PSA 180.63, QED 0.17
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cn(CC(O)Cn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)c2ccccc12
InChIKey: KRDQEBSOOJUOCF-UHFFFAOYSA-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: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 598.67, ALogP 1.49, HBA 9, HBD 5, PSA 146.49, QED 0.13
Compound (SMILES): CN1C(=O)C(=Cc2cn(CC(O)Cn3cc(C=C4C(=O)N(C)C(=O)N(C)C4=O)c4ccccc43)c3ccccc23)C(=O)N(C)C1=O
InChIKey: ZAMUXLKOQXSSGO-UHFFFAOYSA-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: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 622.64, ALogP 2.52, HBA 9, HBD 1, PSA 145.47, QED 0.26
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cn(CC(O)Cn2cc(/C=C3\C(=O)N(c4cccc(Cl)c4)N=C3C)c3ccccc32)c2ccccc12
InChIKey: MTLCMLQSFONAJJ-YFBRLENGSA-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: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 727.65, ALogP 8.58, HBA 7, HBD 1, PSA 95.43, QED 0.16
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 3905 nM (pChEMBL 5.409999847412109)
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 wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 ALK L1196M mutant using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 human PPAR delta by cell based reporter 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): Cc1cc(SCc2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIKey: OJLSWHULVPWNJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by cell based reporter assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(OC(F)(F)F)cc2)C[C@H](C)N1S(=O)(=O)c1cccc2c1C[C@@H](C(=O)O)C2
InChIKey: FNUIAXIWDUBUGM-UXLLHSPISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPAR delta (unknown origin)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.52, ALogP 3.67, HBA 5, HBD 1, PSA 87.15, QED 0.68
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 human PPAR delta by cell based cotransfection assay
Measurement: EC50 = 23.7 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 human PPAR delta by cell based cotransfection assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 440.21, ALogP 3.76, HBA 4, HBD 2, PSA 75.99, QED 0.17
Compound (SMILES): CCOP(=O)(O)CCO
InChIKey: BJWXRQUITKSDPA-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 154.1, ALogP 0.2, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCOP(=O)(CCO)OCC
InChIKey: KXXHZVHYFQSELL-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 182.16, ALogP 1.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CCOC(=O)CCO
InChIKey: UKDLORMZNPQILV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 118.13, ALogP -0.07, HBA 3, HBD 1, PSA 46.53, QED 0.53
Compound (SMILES): C[C@H](Nc1ncnc2c1nn1ccccc21)C1CC1
InChIKey: VUIKGURXLCYPIJ-VIFPVBQESA-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 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 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.78