lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=N)c2ccsc2)cc1CSC1CCCC1
InChIKey: OOKMZXJGFRFQQG-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 346.52, ALogP 5.37, HBA 4, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): Cc1ccc(CS(C)(=O)=O)cc1Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: USIBAYBVISAAME-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 607.64, ALogP 5.5, HBA 8, HBD 3, PSA 139.38, QED 0.2
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1
InChIKey: CJBKFPLLMZVIPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 501.49, ALogP 5.65, HBA 6, HBD 3, PSA 105.24, QED 0.27
Compound (SMILES): CC(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: SYGNFJKPMPHTOX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 543.53, ALogP 5.85, HBA 7, HBD 3, PSA 122.31, QED 0.18
Compound (SMILES): COc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)c1
InChIKey: UWWKEGWAWVKCPF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 531.52, ALogP 5.66, HBA 7, HBD 3, PSA 114.47, QED 0.24
Compound (SMILES): COc1ccc(Nc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)n2)cc1
InChIKey: XUGUSDDZVNTBBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 531.52, ALogP 5.66, HBA 7, HBD 3, PSA 114.47, QED 0.24
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(F)c2)CC1
InChIKey: SWODSVHOTLARGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 186.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 569.49, ALogP 6.67, HBA 6, HBD 3, PSA 105.24, QED 0.16
Compound (SMILES): CCOCCNc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)n1
InChIKey: OWYSQUHSGPQRKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 248.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.5, ALogP 4.35, HBA 7, HBD 3, PSA 114.47, QED 0.27
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ncn2)c1
InChIKey: SFSRAXHDYDSSCN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 593.61, ALogP 5.19, HBA 8, HBD 3, PSA 139.38, QED 0.21
Compound (SMILES): CS(=O)(=O)Cc1cccc(Nc2cc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccn2)c1
InChIKey: LKMOAEYSAVVRPZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 592.62, ALogP 5.8, HBA 7, HBD 3, PSA 126.49, QED 0.2
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1c1ccc2c(N)ncnn12
InChIKey: WUUJHWINXIGDEU-MWGHHZFTSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.22, ALogP -0.79, HBA 13, HBD 7, PSA 265.72, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN(Cc3ccccn3)Cc3ccccn3)cccn12
InChIKey: WAKIVHHZNLSCKE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 624.19, ALogP 6.28, HBA 7, HBD 1, PSA 95.73, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: MDTLZKIWQOHXLR-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 395.31, ALogP 4.96, HBA 2, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): Cc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: GZIJIBFRSCVOJF-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 340.44, ALogP 3.96, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(F)cc1)c1ccc(F)cc1
InChIKey: HFJYJJSTNVDFCB-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 344.4, ALogP 3.8, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: CBORJEPFYKEYKA-VQTJNVASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.44, ALogP 3.67, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1cccc(O)c1)c1ccc(F)cc1
InChIKey: FUQMITXDOPYWSM-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.41, ALogP 3.36, HBA 3, HBD 3, PSA 61.36, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: HSSWFAAFUJYLHB-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.54, ALogP 4.5, HBA 3, HBD 2, PSA 44.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIKey: BEVSHJAHVBSZBK-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.42, ALogP 3.35, HBA 3, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCCCc1ccccc1)c1ccc(F)cc1
InChIKey: UJHWCJUZWHHXMI-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.47, ALogP 4.09, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CC(C)(C)CCN[C@H]1CCCC[C@H]1NC(=O)c1ccc(F)cc1
InChIKey: NIFYKCBXINXWQW-DLBZAZTESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.45, ALogP 3.89, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1
InChIKey: AAZOQKAGKZABTI-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 413.3, ALogP 5.1, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIKey: DTWOOXYXYHVEFR-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 0.516 nM (pChEMBL 9.289999961853027)
Descriptors: MW 427.38, ALogP 5.98, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2cc(F)ccc2c1
InChIKey: CRERIPCWCQYDIT-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 445.37, ALogP 6.12, HBA 2, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2n1
InChIKey: UQVWDVRFHVVWFZ-LEWJYISDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.36, ALogP 5.37, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12
InChIKey: PKDVSEWGIFBBSG-XZOQPEGZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 427.38, ALogP 5.98, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): O=C(N[C@@H]1CCCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-NHCUHLMSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)c(F)c1
InChIKey: GCOWIJVNLKUCDS-WOJBJXKFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 369.42, ALogP 3.89, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): O=C(NCCNCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: ISXRMTZDLBSXGP-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 9576 nM (pChEMBL 5.019999980926514)
Descriptors: MW 311.36, ALogP 2.83, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CN(Cc1c[nH]c2ccccc12)[C@H]1CCCC[C@H]1NC(=O)c1ccc(F)cc1
InChIKey: NQJLIIKYIRJCHR-YADHBBJMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.48, ALogP 4.48, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1
InChIKey: NIQPVPYOEJXZGG-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.32, ALogP 5.36, HBA 2, HBD 3, PSA 53.16, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)O[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)c(Cl)c1
InChIKey: WUVWQQWBOOWXIX-RBUKOAKNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 28370 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.3, ALogP 5.78, HBA 3, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@@H]1CCCC[C@@H]1NCc1c[nH]c2ccccc12
InChIKey: ALZKIEOFIQKKKY-CTNGQTDRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 365.45, ALogP 4.59, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)[C@@H]1CCCC[C@H]1NCc1c[nH]c2ccccc12
InChIKey: ALZKIEOFIQKKKY-TZIWHRDSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.45, ALogP 4.59, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): O=C(N[C@H]1CCCC[C@H]1NCc1c[nH]c2ccccc12)c1ccc(F)cc1
InChIKey: KCYOCCOLGUUYQZ-RTWAWAEBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Agonist activity at human SST3 expressed in CHO-K1 cells assessed as foreskin-stimulated cAMP accumulation after 45 mins by TR-FRET assay
Measurement: EC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.45, ALogP 4.14, HBA 2, HBD 3, PSA 56.92, QED 0.64
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCCN(C)CCC[C@@]4(c5ccc(F)cc5)OCc5cc(C#N)ccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: IWWHJVANFFIWSJ-GNFJTHHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addition measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1021.29
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCCCCN(C)CCC[C@@]4(c5ccc(F)cc5)OCc5cc(C#N)ccc54)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: HDOQLXMDBHVEMJ-SMWREMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addition measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1049.34
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCCc4ccc5c(c4)CO[C@@]5(CCCN(C)C)c4ccc(F)cc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: OQGUIOWSTCLFME-GNFJTHHVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addition measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1010.31
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4ccc5c(c4)CO[C@@]5(CCCN(C)C)c4ccc(F)cc4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: NEVFWHLXCFNVPG-DTSDQNDWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addition measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 982.25, ALogP 8.18, HBA 10, HBD 2, PSA 164.33, QED 0.03
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: ULWCVJYRXWBACL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 2724 nM (pChEMBL 5.570000171661377)
Descriptors: MW 400.47, ALogP 4.87, HBA 5, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC2CCCC2)c1O
InChIKey: LAYLGZDXNCBQLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 5.4, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): Cc1c(OCCCCOc2cccc(C(=O)O)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: BTAUFYWICSLREV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 400.47, ALogP 4.87, HBA 5, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): Cc1c(OCCCCOc2cccc(C(=O)O)c2)ccc(C(=O)CC2CCCC2)c1O
InChIKey: UUGVIOPJBPICMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.51, ALogP 5.4, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC2CCCC2)c1C
InChIKey: AZZBYVJNGSNGGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.98, ALogP 6.66, HBA 4, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: PAYKRCRBFFSZFN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 434.92, ALogP 5.52, HBA 5, HBD 2, PSA 93.06, QED 0.36
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC2CCCC2)c1O
InChIKey: ZNRWBONOBRNVRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 2247 nM (pChEMBL 5.650000095367432)
Descriptors: MW 460.95, ALogP 6.05, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: VOAWHZVCPXGDSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC2CCCC2)c1O
InChIKey: ZDFSALGWQWSKTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 2492 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.5, ALogP 5.54, HBA 5, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: IXQOSACEYQVKSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.5, ALogP 5.17, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC2CCCC2)c(O)c1C
InChIKey: XCACYPAKNKDVCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 5.71, HBA 5, HBD 2, PSA 93.06, QED 0.34
Compound (SMILES): Cc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: OEWHGJIKBWWFSY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.5, ALogP 5.17, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC2CCCC2)c(O)c1C
InChIKey: CAJHCTPZQASQJH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 5.71, HBA 5, HBD 2, PSA 93.06, QED 0.34
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC(C)C)c1O
InChIKey: XGADSIWWVNFIKN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2F)ccc(C(=O)CC2CCCC2)c1O
InChIKey: AHUPDZVGRGKGHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.5, ALogP 5.54, HBA 5, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: XJICBRVIAXTUNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): Cc1c(OCCCCOCOc2ccc(C(=O)O)cc2)ccc(C(=O)CC2CCCC2)c1O
InChIKey: WIKSLWGWAGNVMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1905 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.54, ALogP 5.37, HBA 6, HBD 2, PSA 102.29, QED 0.24
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC(C)C)c1O
InChIKey: DOUCTXYLBQZORZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 434.92, ALogP 5.52, HBA 5, HBD 2, PSA 93.06, QED 0.36
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)O)cc2Cl)ccc(C(=O)CC2CCCC2)c1O
InChIKey: XIWVJTYJVVEJHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.95, ALogP 6.05, HBA 5, HBD 2, PSA 93.06, QED 0.31
Compound (SMILES): Cc1cc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)ccc1C(=O)O
InChIKey: SZENSIMCFJFUGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 414.5, ALogP 5.17, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1cc(OCCCCOc2ccc(C(=O)CC3CCCC3)c(O)c2C)ccc1C(=O)O
InChIKey: MFELYFVXYIXMNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 5.71, HBA 5, HBD 2, PSA 93.06, QED 0.34
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)C)c(O)c1C
InChIKey: TYYKQQMKUKSDJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.5, ALogP 4.87, HBA 6, HBD 2, PSA 102.29, QED 0.37
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC2CCCC2)c(O)c1C
InChIKey: RTZLGAJHKLYQLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.54, ALogP 5.41, HBA 6, HBD 2, PSA 102.29, QED 0.33
Compound (SMILES): CCC(=O)c1ccc(OCCCCOc2cc(C(=O)O)ccc2OC)c(C)c1O
InChIKey: CJVXZWPOBFMNMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 6359 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.44, ALogP 4.24, HBA 6, HBD 2, PSA 102.29, QED 0.43
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)C(C)C)c(O)c1C
InChIKey: FUXYSTKAKGRHGE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 416.47, ALogP 4.48, HBA 6, HBD 2, PSA 102.29, QED 0.41
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(=O)O)c2)ccc(C(=O)C(C)C)c1O
InChIKey: MRRXLHMXKIDHKD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.43, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.44
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2c(OC)cccc2C(=O)O)c(C)c1O
InChIKey: JUJXMFHCVVWQIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 416.47, ALogP 4.63, HBA 6, HBD 2, PSA 102.29, QED 0.38
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2cc(C(=O)O)ccc2OC)c(C)c1O
InChIKey: CYOPXIQIQFTMBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.47, ALogP 4.63, HBA 6, HBD 2, PSA 102.29, QED 0.38
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2cccc(C(=O)O)c2C)c(C)c1O
InChIKey: RTZVIXOIFJEZOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.47, ALogP 4.93, HBA 5, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2ccc(F)c(C(=O)O)c2)c(C)c1O
InChIKey: DTKQPIBBUQRAQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.43, ALogP 4.76, HBA 5, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): CCCC(=O)c1ccc(OCCCCOc2ccc(C(=O)O)cc2C)c(C)c1O
InChIKey: AAIOMRHKGUVZIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.47, ALogP 4.93, HBA 5, HBD 2, PSA 93.06, QED 0.41
Compound (SMILES): COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: AOYJKNKRKBOUAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): COc1cc(C(=O)O)ccc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: UJDHAHLKIGUYNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.52, ALogP 5.26, HBA 6, HBD 2, PSA 102.29, QED 0.36
Compound (SMILES): Cc1c(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cccc1C(=O)O
InChIKey: AXCUOQYTJKESER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 428.53, ALogP 5.56, HBA 5, HBD 2, PSA 93.06, QED 0.38
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: CWZPRSAZWABAER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Positive allosteric modulation of rat mGluR3 receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced thallium flux incubated for 2.5 mins prior to glutamate addition measured after 2.5 mins by GIRK assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 432.49, ALogP 5.39, HBA 5, HBD 2, PSA 93.06, QED 0.39
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O
InChIKey: RTKDBIDPGKCZJS-KZULUSFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 312.32, ALogP 2.15, HBA 5, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: FKSFKBQGSFSOSM-QFIPXVFZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) in PRC2 complex preincubated for 30 mins followed by H3K27me peptide and SAM addition incubated for 3 hrs by histone methyltransferase assay
Measurement: IC50 = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 526.69, ALogP 4.63, HBA 6, HBD 3, PSA 95.05, QED 0.33
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C
InChIKey: HHMPSPSPFJQPAI-MKPDMIMOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 642.73, ALogP 4.73, HBA 9, HBD 3, PSA 130.84, QED 0.24
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CSC1CCCC1
InChIKey: LLZBQBVJQFUAEA-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 340.49, ALogP 5.31, HBA 3, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): COc1ccc(NC(=N)c2cc(C)cs2)cc1CSC1CCCC1
InChIKey: ZLYCMIZLMFOWPA-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 360.55, ALogP 5.68, HBA 4, HBD 2, PSA 45.11, QED 0.51
Compound (SMILES): COc1ccc(NC(=N)c2ccc(Br)s2)cc1CSC1CCCC1
InChIKey: YIFZOCGGXONSPD-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.42, ALogP 6.13, HBA 4, HBD 2, PSA 45.11, QED 0.43
Compound (SMILES): COc1ccc(NC(=N)c2ccc(Cl)cc2)cc1CSC1CCCC1
InChIKey: DUXIZOUPWNWNDN-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.94, ALogP 5.96, HBA 3, HBD 2, PSA 45.11, QED 0.48
Compound (SMILES): COc1ccc(NC(=N)c2nccs2)cc1CSC1CCCC1
InChIKey: ZLLLCWPIBGHPSL-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.51, ALogP 4.76, HBA 5, HBD 2, PSA 58, QED 0.58
Compound (SMILES): COc1ccc(NC(=N)c2cccnc2)cc1CSC1CCCC1
InChIKey: YBUAAZCBBZGPCT-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.48, ALogP 4.7, HBA 4, HBD 2, PSA 58, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1CSC1CCCC1
InChIKey: KIBYOEHXJOJYGK-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 347.5, ALogP 5.18, HBA 4, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C/N=C(/Nc1ccc(OC)c(CSC2CCCC2)c1)c1cccs1
InChIKey: HEWBOAJFYPRKLD-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.55, ALogP 5.42, HBA 4, HBD 1, PSA 33.62, QED 0.55
Compound (SMILES): COc1ccc(Nc2ccccn2)cc1CSC1CCCC1
InChIKey: SUHZGHAGDXLXKN-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 314.45, ALogP 5.01, HBA 4, HBD 1, PSA 34.15, QED 0.81
Compound (SMILES): COc1ccc(C(=N)Nc2ccccc2)cc1CSC1CCCC1
InChIKey: AZWSPEWRPOQSSX-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.49, ALogP 5.31, HBA 3, HBD 2, PSA 45.11, QED 0.55
Compound (SMILES): N=C(Nc1cccc(CSC2CCCC2)c1)c1cccs1
InChIKey: CZNOVFZVCWXLGM-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.5, ALogP 5.36, HBA 3, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): Cc1ccc(NC(=N)c2cccs2)cc1CSC1CCCC1
InChIKey: PLOKDSGGBORVEF-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.52, ALogP 5.67, HBA 3, HBD 2, PSA 35.88, QED 0.55
Compound (SMILES): N=C(Nc1ccc(F)c(CSC2CCCC2)c1)c1cccs1
InChIKey: WCCVFAXBWWJDHU-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.49, ALogP 5.5, HBA 3, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): N=C(Nc1ccc(Cl)c(CSC2CCCC2)c1)c1cccs1
InChIKey: DSJGZGZLLJYVLQ-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.94, ALogP 6.01, HBA 3, HBD 2, PSA 35.88, QED 0.51
Compound (SMILES): COc1ccc(NC(=N)c2cccs2)cc1COC1CCCC1
InChIKey: JTMGSDNWDDZSAN-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 4.65, HBA 4, HBD 2, PSA 54.34, QED 0.6
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CCC1CCCC1
InChIKey: VHZCIQRAPSGZIC-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.45, ALogP 5.26, HBA 2, HBD 2, PSA 45.11, QED 0.56
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CSc1ccccc1
InChIKey: JUHJTTYKTBJFHZ-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.47, ALogP 5.42, HBA 3, HBD 2, PSA 45.11, QED 0.35
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CNC(=O)C1CCCC1
InChIKey: YXYDMYARBMCPDF-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Displacement of [125I]-QRFP43 from human GPR103 receptor overexpressed in HEK membranes after 90 mins by liquid scintillation counting
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.45, ALogP 3.94, HBA 3, HBD 3, PSA 74.21, QED 0.55
Compound (SMILES): CN1CCC(c2cc(=O)[nH]o2)CC1
InChIKey: RFORRJWTWBSVQH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 0.78, HBA 3, HBD 1, PSA 49.24, QED 0.7
Compound (SMILES): Cn1oc(C2CCNCC2)cc1=O
InChIKey: WCIADTUSAHGEJH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 182.22, ALogP 0.45, HBA 4, HBD 1, PSA 47.17, QED 0.69
Compound (SMILES): C[C@@H]1C[C@H](c2cc(=O)[nH]o2)CCN1
InChIKey: VYGDBUNFMFHVLJ-RNFRBKRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 182.22, ALogP 0.82, HBA 3, HBD 2, PSA 58.03, QED 0.68