lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nn([C@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: ZBCQHZORMUAUOD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 262.31, ALogP 2.09, HBA 5, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): COc1nn(Cc2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: PZHGVPUUVVWCLI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 282.3, ALogP 2.56, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(Cc2ccccc2Oc2ccccc2)c(=O)o1
InChIKey: PKLAGESPFPYDTK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: KAHIRZPOADQNDT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: SANFQHYDLLLXLM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: HEJHUWLBVJPWPZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 0, PSA 60.5, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(Cc2ccc3ccccc3n2)CC1
InChIKey: XPXQDYITLQPCQP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.45, ALogP 4.72, HBA 2, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: CLSNATLUIXZPMV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL
Measurement: IC50 = 0.275 nM (pChEMBL 9.5600004196167)
Descriptors: MW 434.45, ALogP 3.25, HBA 8, HBD 0, PSA 87.94, QED 0.63
Compound (SMILES): COc1nn(C(C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): COc1nn(C(C)c2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: FOBXOBRDWUCFFT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(C(C)c2cccc(-c3ccccc3)c2)c(=O)o1
InChIKey: CFSHEKUJLGNSOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 296.33, ALogP 3.12, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(C(C)c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: ZRNLKAYHCWFJNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2cccc(Oc3ccccc3)c2)c(=O)o1
InChIKey: NZOZXQFMXHMJPP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2ccccc2)c(=O)o1
InChIKey: NMXLXWREEUTJIT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 220.23, ALogP 1.45, HBA 5, HBD 0, PSA 57.26, QED 0.79
Compound (SMILES): COc1nn(C(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn([C@@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-NSHDSACASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH overexpressed in African green monkey COS7 cells using [3H]-anandamide as substrate preincubated for 10 mins before substrate addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)C1
InChIKey: MMNBFIZFTKJPBY-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 537.67, ALogP 4.76, HBA 6, HBD 1, PSA 84.91, QED 0.46
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(CCN5CCN(C)CC5)cc4)nc32)C1
InChIKey: NHCQCTRJCYFSFH-NDEPHWFRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.71, ALogP 3.74, HBA 7, HBD 1, PSA 88.15, QED 0.42
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4cccc(N5CCN(C)CC5)c4)nc32)C1
InChIKey: ZERRYWSZOPNVOR-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 97.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.66, ALogP 3.71, HBA 7, HBD 1, PSA 88.15, QED 0.48
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIKey: PYBABMFTQNANEK-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 538.66, ALogP 3.71, HBA 7, HBD 1, PSA 88.15, QED 0.48
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccccc4)nc32)C1
InChIKey: JKMKVANXOAOXAM-NRFANRHFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 235.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 440.51, ALogP 3.95, HBA 5, HBD 1, PSA 81.67, QED 0.61
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: ZIETVRSYZYJSDW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 568.68, ALogP 3.71, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(C3CCCC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: OREFCTWERPKHHA-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 560.7, ALogP 3.45, HBA 8, HBD 1, PSA 97.38, QED 0.51
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(C3CCCCC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: KLXWCPIRHYKNRS-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 574.73, ALogP 3.84, HBA 8, HBD 1, PSA 97.38, QED 0.5
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: YQTYBOJYCJRMTF-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 534.67, ALogP 2.92, HBA 8, HBD 1, PSA 97.38, QED 0.54
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: WPKFTRYAFVFPIH-FQEVSTJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.61, ALogP 2.14, HBA 8, HBD 1, PSA 97.38, QED 0.6
Compound (SMILES): C=CC(=O)NCCN1C(=O)N(Cc2ccccc2)Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc21
InChIKey: VXCBUMCIOKCXNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.67, ALogP 3.23, HBA 8, HBD 2, PSA 106.17, QED 0.37
Compound (SMILES): C=CC(=O)N1CC[C@@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: ANOJHRBABLZKIY-AREMUKBSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 582.71, ALogP 3.71, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): C=CC(=O)N1CC[C@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: ANOJHRBABLZKIY-SANMLTNESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 582.71, ALogP 3.71, HBA 8, HBD 1, PSA 97.38, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: NSAJROLZGLVIST-HHHXNRCGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 596.74, ALogP 4.1, HBA 8, HBD 1, PSA 97.38, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC[C@H](N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: NSAJROLZGLVIST-MHZLTWQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 204.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 596.74, ALogP 4.1, HBA 8, HBD 1, PSA 97.38, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: NQRXMBVOEORPDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 143.6 nM (pChEMBL 6.840000152587891)
Descriptors: MW 596.74, ALogP 4.1, HBA 8, HBD 1, PSA 97.38, QED 0.39
Compound (SMILES): C=CC(=O)NC1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: CYZFATWGGZSCIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 708.5 nM (pChEMBL 6.150000095367432)
Descriptors: MW 610.76, ALogP 4.54, HBA 8, HBD 2, PSA 106.17, QED 0.34
Compound (SMILES): COC(=O)N1CCC(O)(C#Cc2cccc(C)c2)CC12CCC2
InChIKey: GNNBXAOFNLITQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 313.4, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1CCCCC12CCCC(O)(C#Cc1cccc(C)c1)C2
InChIKey: VRYXUAPULQXCIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 88.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 341.45, ALogP 3.64, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1ccccc1)C2
InChIKey: JHAZUAGNNLPWFY-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 285.34, ALogP 2.16, HBA 3, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(F)c1)C2
InChIKey: BWMLEHOGRQOGBL-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 303.33, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1ccc(F)cc1)C2
InChIKey: ZVNQKNXRZVGRGJ-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.33, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(Cl)c1)C2
InChIKey: YFYWYQJKZHSPEE-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.79, ALogP 2.82, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C#N)c1)C2
InChIKey: CEHVVLAUAIANGP-VQFNDLOPSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 310.35, ALogP 2.03, HBA 4, HBD 1, PSA 73.56, QED 0.74
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC)c1)C2
InChIKey: QTDNCWWHRMDXCC-HWWDLCQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.37, ALogP 2.17, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC(F)F)c1)C2
InChIKey: UBTOWYFKXVFQIF-UOIKSKOESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 351.35, ALogP 2.76, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)n1)C2
InChIKey: YEGUSEFGJLYAGV-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 300.36, ALogP 1.87, HBA 4, HBD 1, PSA 62.66, QED 0.74
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cn3ccccc3n1)C2
InChIKey: BUZMMBYLVHOGEV-HWWDLCQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 1.81, HBA 5, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)c1)C2
InChIKey: VVBCWXYJDJXEEI-PIIMJCKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.37, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3C(=O)C(C)(C)C)c1
InChIKey: NEVVMIVMAQEBRF-WGMWDUQUSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.45, ALogP 3.28, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(C)c1)C2
InChIKey: YPSXMRXGWLRDPT-DZFIZOCASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 313.4, ALogP 2.86, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3C(=O)N(C)C)c1
InChIKey: HHURHNQYUICLFV-DZFIZOCASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 312.41, ALogP 2.39, HBA 2, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): Cc1cccc(C#C[C@]2(O)C[C@H]3CC[C@@H](C2)N3C(=O)N2CCC2)c1
InChIKey: KJXOYLQDVZEYJH-RUYXUALKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.42, ALogP 2.53, HBA 2, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: ARCIZOABLFAJAS-OUZZWEIQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 435.63, ALogP 5.39, HBA 3, HBD 0, PSA 39.19, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(c2cccs2)CCCCCC1
InChIKey: HNKRLZPRTHVMQJ-IDPZRHLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 453.67, ALogP 5.52, HBA 4, HBD 0, PSA 39.19, QED 0.31
Compound (SMILES): Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1
InChIKey: QUAIUSNOIOELSW-XCCMJPSHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 449.66, ALogP 5.7, HBA 3, HBD 0, PSA 39.19, QED 0.3
Compound (SMILES): Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1
InChIKey: PAEJPLSEKUTQNC-XCCMJPSHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 449.66, ALogP 5.7, HBA 3, HBD 0, PSA 39.19, QED 0.3
Compound (SMILES): Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c(C)n1
InChIKey: LVHKGMAYXOTDSE-AJXMQQCNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.69, ALogP 6.01, HBA 3, HBD 0, PSA 39.19, QED 0.28
Compound (SMILES): Cn1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1
InChIKey: LUOBQRVUQRDMPE-DZHMJCDGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.64, ALogP 4.73, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1
InChIKey: CWLNEZMBCLXHJX-BRFPSQFKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 475.65, ALogP 6.14, HBA 4, HBD 0, PSA 52.33, QED 0.27
Compound (SMILES): NC(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2
InChIKey: PQDTWVDWIUQDTF-MZXKRHHESA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 373.52, ALogP 2.85, HBA 3, HBD 1, PSA 69.39, QED 0.46
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccc1
InChIKey: KHCXXQYHUVQGEE-DZHMJCDGSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.62, ALogP 5, HBA 3, HBD 1, PSA 55.4, QED 0.38
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(F)c1
InChIKey: ZRHXKKPEYUNNBL-JBXYENHNSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 467.61, ALogP 5.14, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)N1CCOCC1
InChIKey: JICFUBJEFYMWBQ-YMVPHMABSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.61, ALogP 3.22, HBA 4, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccon1
InChIKey: DLNIEWCUZWKGNF-RPVZNCQLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 440.56, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1
InChIKey: BDNNTVNLAANSTK-HZCURFCSSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig trachea assessed as inhibition of methacholine-induced airway smooth muscle contraction after 1 to 4 hrs
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 454.59, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.39
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cc[nH]n1
InChIKey: YRUXAAYJHYFZMZ-VONVOUFKSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 439.58, ALogP 3.73, HBA 4, HBD 2, PSA 84.08, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1nncs1
InChIKey: FFUZDRCSLKCBGV-FWOSDDQRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.62, ALogP 3.86, HBA 6, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncns1
InChIKey: YITBQWRJXLBMCT-FWOSDDQRSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 457.62, ALogP 3.86, HBA 6, HBD 1, PSA 81.18, QED 0.4
Compound (SMILES): O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncco1
InChIKey: OFFQLWSKACQMSD-RPVZNCQLSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs by SPA method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.56, ALogP 3.99, HBA 5, HBD 1, PSA 81.43, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CN2CCC[C@@H]2c2nc3ccccc3s2)n1
InChIKey: UAZZUBMHMVXLHP-QGZVFWFLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in LPS-stimulated HEK293 cells co-expressing MDM2 and CD14 after 2 hrs by SEAP assay
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 417.54, ALogP 4.45, HBA 8, HBD 2, PSA 92.85, QED 0.5
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnc(/N=C(\N)Nc3ccc(F)cc3)nc2)c1
InChIKey: CDNRTZGQKVGNJB-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in LPS-stimulated HEK293 cells co-expressing MDM2 and CD14 after 2 hrs by SEAP assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.37, ALogP 2.62, HBA 6, HBD 3, PSA 122.72, QED 0.35
Compound (SMILES): Cl.N=C(N)SCc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: ARRDUOKHXLVLTB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 234.67, ALogP -0.16, HBA 4, HBD 4, PSA 115.59, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1
InChIKey: QILAHJIGVNAHMF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.93, ALogP 2.7, HBA 7, HBD 3, PSA 128.77, QED 0.4
Compound (SMILES): COc1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1
InChIKey: OGKACNSVAVEQAB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 432.85, ALogP 1.42, HBA 8, HBD 3, PSA 138, QED 0.41
Compound (SMILES): CCOc1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1
InChIKey: ONWRFTFILFQDBE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 446.88, ALogP 1.81, HBA 8, HBD 3, PSA 138, QED 0.38
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(I)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: VTAFLJHIRCEKTM-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.72, ALogP 2.01, HBA 7, HBD 3, PSA 128.77, QED 0.27
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(S(F)(F)(F)(F)F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: HSMZYVAQMZVTDJ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Mixed-type inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 528.87, ALogP 4.06, HBA 7, HBD 3, PSA 128.77, QED 0.26
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(-c4ccc(C(F)(F)F)cc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: BQLWXOFTACZCNK-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.82, ALogP 2.43, HBA 7, HBD 3, PSA 128.77, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1
InChIKey: KSVCVJPNEDXXPZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.85, ALogP 1.72, HBA 7, HBD 3, PSA 128.77, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1
InChIKey: AOMPHYXHHRVYRA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 458.93, ALogP 2.7, HBA 7, HBD 3, PSA 128.77, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1
InChIKey: WPTSNIDXYRENDY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 432.85, ALogP 1.42, HBA 8, HBD 3, PSA 138, QED 0.41
Compound (SMILES): CCOc1ccc(-c2cc3nc(SCc4[nH]c(=O)[nH]c(=O)c4Cl)[nH]c(=O)n3n2)cc1
InChIKey: XYPRXNRQXKLABO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.88, ALogP 1.81, HBA 8, HBD 3, PSA 138, QED 0.38
Compound (SMILES): O=c1[nH]c(CSc2nc3cc(-c4ccccc4)nn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: JGSOGAZDQBLJBB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.82, ALogP 1.41, HBA 7, HBD 3, PSA 128.77, QED 0.44
Compound (SMILES): Cc1cnn2c(=O)[nH]c(SCc3[nH]c(=O)[nH]c(=O)c3Cl)nc12
InChIKey: FBEVSRBGVWZVRF-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.75, ALogP 0.05, HBA 7, HBD 3, PSA 128.77, QED 0.58
Compound (SMILES): O=c1[nH]c(CSc2nc3c(Cl)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: GIJWRBQDZOHCGG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.17, ALogP 0.39, HBA 7, HBD 3, PSA 128.77, QED 0.58
Compound (SMILES): O=c1[nH]c(CSc2nc3c(Br)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: ZFLIOQQFCRNSPO-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.62, ALogP 0.5, HBA 7, HBD 3, PSA 128.77, QED 0.54
Compound (SMILES): O=c1[nH]c(CSc2nc3c(I)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: JMUYJRCHBRCKOY-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 452.62, ALogP 0.34, HBA 7, HBD 3, PSA 128.77, QED 0.39
Compound (SMILES): N#Cc1cnn2c(=O)[nH]c(SCc3[nH]c(=O)[nH]c(=O)c3Cl)nc12
InChIKey: LBRHVYBRYGAINI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 351.74, ALogP -0.39, HBA 8, HBD 3, PSA 152.56, QED 0.54
Compound (SMILES): CCOC(=O)c1cnn2c(=O)[nH]c(SCc3[nH]c(=O)[nH]c(=O)c3Cl)nc12
InChIKey: DBWIFQUVJKNLEV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 398.79, ALogP -0.08, HBA 9, HBD 3, PSA 155.07, QED 0.4
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccccc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: JJSKYHKSIBKQTN-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.82, ALogP 1.41, HBA 7, HBD 3, PSA 128.77, QED 0.44
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: WPEMALFENFOAJA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 420.81, ALogP 1.55, HBA 7, HBD 3, PSA 128.77, QED 0.43
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(Cl)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: XSJLIPHUDYQNCU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.27, ALogP 2.06, HBA 7, HBD 3, PSA 128.77, QED 0.42
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(Br)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: AQJWHOSTUQZVOG-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.72, ALogP 2.17, HBA 7, HBD 3, PSA 128.77, QED 0.38
Compound (SMILES): O=c1[nH]c(CSc2nc3c(-c4ccc(C(F)(F)F)cc4)cnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: HHVGWNYMJCCERA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.82, ALogP 2.43, HBA 7, HBD 3, PSA 128.77, QED 0.39
Compound (SMILES): Cc1ccc(-c2cnn3c(=O)[nH]c(SCc4[nH]c(=O)[nH]c(=O)c4Cl)nc23)cc1
InChIKey: NHKLTIJZJDSBLU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.85, ALogP 1.72, HBA 7, HBD 3, PSA 128.77, QED 0.43
Compound (SMILES): CCOc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1
InChIKey: BNDIUXJLSXOUCS-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 288.33, ALogP 2.15, HBA 5, HBD 2, PSA 75.18, QED 0.72
Compound (SMILES): N#Cc1cnn2c(=O)[nH]c(=S)[nH]c12
InChIKey: HCEIUSVSYUEJQC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 193.19, ALogP -0.05, HBA 5, HBD 2, PSA 89.74, QED 0.57
Compound (SMILES): CCOC(=O)c1cnn2c(=O)[nH]c(=S)[nH]c12
InChIKey: UKTSYBHHCCJJRZ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.24, ALogP 0.26, HBA 6, HBD 2, PSA 92.25, QED 0.58
Compound (SMILES): O=c1[nH]c(CSc2nc3ccnn3c(=O)[nH]2)c(Cl)c(=O)[nH]1
InChIKey: NFCVAYZBEVADLQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 326.73, ALogP -0.26, HBA 7, HBD 3, PSA 128.77, QED 0.57
Compound (SMILES): Cc1cc2nc(SCc3[nH]c(=O)[nH]c(=O)c3Cl)[nH]c(=O)n2n1
InChIKey: HFJSJCMMILMKBW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 340.75, ALogP 0.05, HBA 7, HBD 3, PSA 128.77, QED 0.58
Compound (SMILES): CC(C)(C)c1cc2nc(SCc3[nH]c(=O)[nH]c(=O)c3Cl)[nH]c(=O)n2n1
InChIKey: HVRVODXJHHVVEU-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 382.83, ALogP 1.04, HBA 7, HBD 3, PSA 128.77, QED 0.58