lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: BJZVKFFTPXMECX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 21010 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.47, ALogP 3.7, HBA 6, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): CC(C)n1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc21
InChIKey: AEIZYQAAEIHWFN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO-K1 cells assessed as calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 395.48, ALogP 4.09, HBA 6, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): CCOC(=O)CCCCCOc1ccc2cc(CC3SC(=O)NC3=O)ccc2c1
InChIKey: NVNXQLMGRJETRO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation of FFAR1 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.51, ALogP 4.24, HBA 6, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): Cc1cc[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: KUISDRLPNNVFHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.8, ALogP 4.03, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): Cc1[nH]ccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: OOMGFYHJTDMGCN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 379.8, ALogP 4.03, HBA 3, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: QBNUYXSVCXHBNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.8, ALogP 3.73, HBA 4, HBD 1, PSA 71.41, QED 0.7
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: NIAJVOHLGXVQON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 396.86, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1sccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YFWMHLFJGJGXIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.86, ALogP 4.76, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: VDHXRJAFYBKZPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: WDMPMCICUYXTSE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): Cc1ncsc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: PPLNTHILZAXDAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 397.84, ALogP 4.16, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: DKCGCBGBZSYTNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 397.84, ALogP 4.16, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: MSLWKGBWCGLLRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 380.79, ALogP 3.13, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: PYUZAEWTMMSBQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 380.79, ALogP 3.42, HBA 4, HBD 2, PSA 95.16, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YISYTKMEACCBNN-QGZVFWFLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CN1CCC[C@H]1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIKey: YISYTKMEACCBNN-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 3.17, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: UPANNIALYTYSSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncoc3C)cc1Cl)C2=O
InChIKey: DOUZSEBQVJAYHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.8, ALogP 4, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: SHRBHTPWEAXAMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BQFUPYCDLGZOSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.22, ALogP 4.34, HBA 5, HBD 1, PSA 92.51, QED 0.64
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: MXDJQHSCMHLDAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: PHOJLWGCNQPANY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.77, ALogP 3.83, HBA 5, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Cc1ocnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: SLIPPDWMEGYOAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.76, ALogP 3.08, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: VVJYHLKAUNCNJC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3ncsc3C)cc1Cl)C2=O
InChIKey: JRTBXHFCVXORRC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.87, ALogP 4.47, HBA 5, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: WOPOLALWYSRMNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: ZEGCTEUAKXPANL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 432.29, ALogP 4.81, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: SAKDTAGMLZIMLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: JLKKNYCTRPWQIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 415.83, ALogP 4.3, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1scnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UFCNJVJACAZTTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.83, ALogP 3.55, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: CHEAWJHQGIMNCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(NC(=O)c3nccn3C)cc1Cl)C2=O
InChIKey: OWDJNJLAMWJGMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 394.82, ALogP 3.43, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: KTBUGJRJKSSXAY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: OSDJPHUOZIHOIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 3.78, HBA 5, HBD 1, PSA 84.3, QED 0.66
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: KSOWNONUYKMLPV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: GOBVHVAFADWXHN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 398.78, ALogP 3.27, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): Cn1ccnc1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XYDFYDIKOFTSOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.52, HBA 6, HBD 1, PSA 97.19, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3[nH]ncc3C)cc1Cl)C2=O
InChIKey: VIDCCFPXTJYGKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: JSFBEWCQSWLDIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.82, ALogP 3.73, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: QMNAPUAQOOQQTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: SXYMVBQECMWEMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 415.24, ALogP 4.08, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: NDNDDQURZNMVRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: LOTFMHWXZABBHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 398.78, ALogP 3.56, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1cn[nH]c1C(=O)Nc1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: UUNCSSVBRBKVQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.78, ALogP 2.82, HBA 5, HBD 2, PSA 108.05, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)c(F)c1)C2=O
InChIKey: OFLFGTPTGVETJG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F
InChIKey: HGRRBZCKZYRNEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 378.36, ALogP 4.09, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1F
InChIKey: YSJGGZNDUKNWOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F
InChIKey: VFXGJBMGVJCVPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F
InChIKey: VDMPFMWHJRGPBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGlu1 receptor by cell based calcium mobilization
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 382.32, ALogP 3.92, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cccc3ccccc23)NC1=O
InChIKey: ITLYXDNRBUUVNH-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 56.62 nM (pChEMBL 7.25)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: ADGBJGBZINGZOT-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 750.7 nM (pChEMBL 6.119999885559082)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KZPMZJUWJIEYBH-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates by liquid scintillation counting analysis
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: VGCYLQAHCSEGLE-HOTGVXAUSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 362.37, ALogP 2.49, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N[C@H](c1ccc(CN3CCC3)cc1)[C@H]2c1ccc(F)cc1
InChIKey: UMTZOWPWZLHANK-ISKFKSNPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 426.5, ALogP 4.57, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)N[C@@H](c1ccc(CN3CCC3)cc1)[C@@H]2c1ccc(F)cc1
InChIKey: UMTZOWPWZLHANK-UPVQGACJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using [3H]NAD as substrate after 1 min by microplate scintillation counting analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 426.5, ALogP 4.57, HBA 4, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@H]1c1ccc(F)cc1
InChIKey: HWGQMRYQVZSGDQ-HOTGVXAUSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 ADP-ribosyltransferase domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 380.36, ALogP 2.63, HBA 6, HBD 2, PSA 88.49, QED 0.56
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: GBLLQMVUMNKQFB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.39, ALogP 2.42, HBA 6, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)NNc2ccc(Br)cc2)cc1
InChIKey: HMCRZUGLEHFNAK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.29, ALogP 2.88, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: NMVZDUVPPFKJME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.29, ALogP 2.66, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2C1=O
InChIKey: CJZSLJUASXBXTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human Indoleamine 2,3-dioxygenase using L-tryptophan as substrate by emission fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.22, ALogP 1.89, HBA 5, HBD 3, PSA 104.37, QED 0.54
Compound (SMILES): O=C1Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: LLUSLQOHYIRJHX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.24, ALogP 2.25, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: SOVRRLGABXCRGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 365.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.27, ALogP 2.27, HBA 4, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc2C1(F)F
InChIKey: INRDSDRIVSDSPB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.22, ALogP 2.8, HBA 4, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CC1(C)C(=O)Nc2ccc(S(=O)(=O)NNc3ccc(Br)cc3)cc21
InChIKey: JXDVZJCIYBVVMX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 410.29, ALogP 2.98, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: JMRGEFIAYIVLSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.27, ALogP 2.64, HBA 4, HBD 3, PSA 87.3, QED 0.69
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2[nH]1
InChIKey: WCZLYMAUPIMXLP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 211.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 394.25, ALogP 2.6, HBA 4, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): O=C1CCCc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1
InChIKey: DQJJIJMDSUPRAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.29, ALogP 3.03, HBA 4, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=S(=O)(NNc1ccc(Br)cc1)c1ccc2[nH]c(O)nc2c1
InChIKey: LWAATSAQFBNNRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 383.23, ALogP 2.34, HBA 5, HBD 4, PSA 107.11, QED 0.52
Compound (SMILES): Nc1nc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2[nH]1
InChIKey: WYXZVGMKLWNJNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 382.24, ALogP 2.21, HBA 5, HBD 4, PSA 112.9, QED 0.52
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc21
InChIKey: IBTSBINVCURTLM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of Indoleamine 2,3-dioxygenase in human HeLa cells in presence of L-tryptophan as substrate after 24 hrs in presence of L-tryptophan
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 411.28, ALogP 1.94, HBA 6, HBD 2, PSA 85.13, QED 0.64
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CCCO1
InChIKey: WFUROAHWMBOUQI-HNNXBMFYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.38, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.81
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-NZQKXSOJSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-REWPJTCUSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
InChIKey: ZFQQCJCOZGMLDR-OFNKIYASSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.48, ALogP 4.57, HBA 5, HBD 1, PSA 70.14, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](Cn2c(N)nc3cc(-c4ccccc4)ccc3c2=O)O1
InChIKey: SVSLBCXWKJJSEH-FXAWDEMLSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.46, ALogP 3.85, HBA 5, HBD 1, PSA 70.14, QED 0.76
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccc3ccccc3c2)O1
InChIKey: GXRSTJMUWBFVLD-RPLLCQBOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.54, ALogP 5.72, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CCC2(CCCCC2)O1
InChIKey: WNLAJFLWNSAAJG-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 389.5, ALogP 4.53, HBA 5, HBD 1, PSA 70.14, QED 0.71
Compound (SMILES): Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1CC1CC(c2ccccc2)CO1
InChIKey: RNOWCBRECJJYFL-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 4.22, HBA 5, HBD 1, PSA 70.14, QED 0.56
Compound (SMILES): CCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: AITYRGXUVZLLCM-RPLLCQBOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): CCCCCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: CFMJBMZVLYGUOI-LBNVMWSVSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.61, ALogP 6.3, HBA 5, HBD 1, PSA 70.14, QED 0.31
Compound (SMILES): CCCCc1cccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)c1
InChIKey: HBMVVSIRAWANKI-RPLLCQBOSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.59, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.38
Compound (SMILES): COC(=O)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: GXKJYSCBVVVXFY-JYFHCDHNSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.57, ALogP 4.67, HBA 7, HBD 1, PSA 96.44, QED 0.38
Compound (SMILES): Nc1nc2cc(-c3ccc(C4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OPSZWJQUFHXVBA-LITSAYRRSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.62, ALogP 6.61, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CCCCC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: APZCXJQGHVIROB-QCENPCRXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 507.68, ALogP 7.08, HBA 5, HBD 1, PSA 70.14, QED 0.29
Compound (SMILES): Nc1nc2cc(-c3ccc(CCC4CC4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: WTRBPPZFGGFRNM-LBNVMWSVSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.6, ALogP 5.91, HBA 5, HBD 1, PSA 70.14, QED 0.37
Compound (SMILES): CC(C)CCc1ccc(-c2ccc3c(=O)n(C[C@@H]4CC[C@H](c5ccccc5)O4)c(N)nc3c2)cc1
InChIKey: WWPKSOZODYTMPO-LBNVMWSVSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.61, ALogP 6.15, HBA 5, HBD 1, PSA 70.14, QED 0.35
Compound (SMILES): Nc1nc2cc(-c3ccc(CCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: WONFBFPBJGJPFY-QCENPCRXSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.63, ALogP 6.35, HBA 5, HBD 1, PSA 70.14, QED 0.28
Compound (SMILES): Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1C[C@@H]1CC[C@H](c2ccccc2)O1
InChIKey: OBJZAQZWSSSART-BHDXBOSCSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 preincubated for 30 mins followed by DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS substrate addition by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 515.66, ALogP 6.74, HBA 5, HBD 1, PSA 70.14, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2cnc3c(NC(=O)c4cc(Cl)cc(Cl)c4)nccn23)c1)Nc1ccc(F)cc1F
InChIKey: JTLWTLJMIQDBQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild-type B-Raf (unknown origin) using MEK1 K97M as substrate preincubated for 90 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 553.36, ALogP 6.88, HBA 5, HBD 3, PSA 100.42, QED 0.22
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GIQXKAXWRLHLDD-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR-LBD (unknown origin) expressed in Escherichia coli assessed as SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.71, ALogP 3.42, HBA 7, HBD 5, PSA 153.75, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YRGNGOBHHWKRFH-VYACWCJYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 552.71, ALogP 2.86, HBA 8, HBD 5, PSA 153.75, QED 0.31
Compound (SMILES): Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QLTCKDVHRJIRHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Positive allosteric modulation of 5-HT2B receptor (unknown origin)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.49, ALogP 3.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cc(C(C)(C)O)ccc3C#N)nc21
InChIKey: WKVVGGNDJKHDHH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.48, ALogP 3.55, HBA 6, HBD 1, PSA 83.84, QED 0.76
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEUBYUDIYWBPI-HQKUAFLWSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Activation of Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) using BODIPY-FL-casein as substrate by fluorescence based assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 770.87, ALogP 1.89, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
InChIKey: ONWAIXMTMWCLOZ-ZHZUKTBISA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 770.87, ALogP 2.04, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C
InChIKey: HMKPWAZKFGCLHC-FIIDVNKBSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 796.91, ALogP 2.45, HBA 8, HBD 3, PSA 174.53, QED 0.19
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(=O)O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: CYWFMZJGYMZOFH-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 9880 nM (pChEMBL 5)
Descriptors: MW 589.74, ALogP 5.6, HBA 8, HBD 1, PSA 82.55, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(=O)N(C)C)cc5)cc4)SC3=S)cc2)CC1
InChIKey: VNQDDDXWQSBTRK-WMMMYUQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 616.81, ALogP 5.6, HBA 8, HBD 0, PSA 65.56, QED 0.17
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(N)(=O)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: DGSYZMBMTCIZOM-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 624.81, ALogP 4.55, HBA 9, HBD 1, PSA 105.41, QED 0.2
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C#N)cc5)cc4)SC3=S)cc2)CC1
InChIKey: JXHRDCVCWWSSDS-ANYBSYGZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: O88351
Assay: Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 570.74, ALogP 5.77, HBA 8, HBD 0, PSA 69.04, QED 0.18
Compound (SMILES): COc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: SHCXHKHACONKEG-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 575.76, ALogP 5.91, HBA 8, HBD 0, PSA 54.48, QED 0.17
Compound (SMILES): Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCN(C)CC5)cc4)C3=O)cc2)cc1
InChIKey: BZOUUBIRKYGNHF-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 559.76, ALogP 6.21, HBA 7, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(F)cc5)cc4)SC3=S)cc2)CC1
InChIKey: UVNFVYYNRZPREN-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.72, ALogP 6.04, HBA 7, HBD 0, PSA 45.25, QED 0.18
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1
InChIKey: OVPSFMYXDSBQNT-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 580.18, ALogP 6.55, HBA 7, HBD 0, PSA 45.25, QED 0.16
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1
InChIKey: YTUVLTBJIMTVBQ-HFTWOUSFSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 624.63, ALogP 6.66, HBA 7, HBD 0, PSA 45.25, QED 0.15
Compound (SMILES): CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1
InChIKey: UOOWTBGFMRENNI-IADYIPOJSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 623.82, ALogP 5.3, HBA 9, HBD 0, PSA 79.39, QED 0.17
Compound (SMILES): CCCCN(C)CCCCC(=O)n1c2ccccc2c2ccccc21.Cl
InChIKey: GUVJWNPRHLCBPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.48, ALogP 5.34, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CCCCN(C)CCCCCC(=O)n1c2ccccc2c2ccccc21.Cl
InChIKey: UWRWPTPVNUVKTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) expressed in CHO-K1 cells by liquid scintillation counting method
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.51, ALogP 5.73, HBA 3, HBD 0, PSA 25.24, QED 0.46