lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIKey: PPWFLEPSNYTIQD-OYXUYBEVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 329.35, ALogP 1.79, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: ZRPFPSBIWKABOK-BLSWVXOOSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.24, ALogP 3.09, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc2sccn12
InChIKey: FADUUPOYPWUNTI-RZFZGDDESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 398.24, ALogP 3.09, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: BVNBBGJETFLXMG-XLDILFPASA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.32, ALogP 4.05, HBA 7, HBD 3, PSA 134.7, QED 0.23
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2sc(Cl)cn12
InChIKey: RVIYDDDNYAFDSO-YAKHFBBESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O
InChIKey: KQIHNYZYABCSQP-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.52, ALogP 4.46, HBA 4, HBD 2, PSA 92.7, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(Cl)c3)cc2)cc1)C(=O)O
InChIKey: HKBXBBXQCDCNLR-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.98, ALogP 4.97, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COC(=O)c1cccc(COc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIKey: HOSYCMQDQLQXLY-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 497.57, ALogP 4.11, HBA 6, HBD 2, PSA 119, QED 0.4
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C(=O)O)c3)cc2)cc1)C(=O)O
InChIKey: YJLOTVAYMPXEFZ-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 483.54, ALogP 4.02, HBA 5, HBD 3, PSA 130, QED 0.4
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(Br)c3)cc2)cc1)C(=O)O
InChIKey: HVCJZDOPEFRPED-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.43, ALogP 5.08, HBA 4, HBD 2, PSA 92.7, QED 0.41
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(O)c3)cc2)cc1)C(=O)O
InChIKey: XIMVXQYMBNKLRP-HSZRJFAPSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of aggrecanase-1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.53, ALogP 4.03, HBA 5, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): CCCCCCCCc1ccc2nc([C@@H](N)COP(=O)(O)O)[nH]c2c1.O=C(O)C(F)(F)F
InChIKey: SHXPSOWXDWWIBH-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 369.4, ALogP 3.58, HBA 4, HBD 4, PSA 121.46, QED 0.35
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(-c3ccccc3Cc3ccccc3)cccc2[nH]1)C(=O)O
InChIKey: XABBSEWVPQRAHT-OAQYLSRUSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.57, HBA 3, HBD 4, PSA 108.21, QED 0.37
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1C
InChIKey: NAZRLAPRFAUAEY-XXUJCTABSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccccc3F)c2C)S1
InChIKey: MPCYJIHJJZOVPW-DHDCSXOGSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.4, ALogP 3.42, HBA 4, HBD 1, PSA 46.39, QED 0.86
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)c(C)n1-c1ccccc1F
InChIKey: RGVXONDFQFJYFX-MZURAFEFSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.5, ALogP 5.47, HBA 4, HBD 0, PSA 37.6, QED 0.54
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\c3ccccn3)NC2=O)c(C)n1-c1ccccc1F
InChIKey: ZSORBZLXXXEGIY-PDGQHHTCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 392.46, ALogP 4.52, HBA 5, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3F)c2C)C(=O)N1CC
InChIKey: OPMARSNJWIDIKU-JLZFKDTQSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.48, ALogP 4.55, HBA 4, HBD 0, PSA 37.6, QED 0.74
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\CCO)N(C)C2=O)c(C)n1-c1ccccc1F
InChIKey: TVXTWFLZHMOJAY-WQZDFCHPSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 373.45, ALogP 3.13, HBA 5, HBD 1, PSA 57.83, QED 0.84
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3cccc(F)c3)c2C)C(=O)N1C
InChIKey: CZLXHRVHPRGRNF-GZUVOCMGSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)N1C
InChIKey: MITOBZMRUVMHDK-XXUJCTABSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)c(C#N)c3)c2C)C(=O)N1C
InChIKey: YNQGWSBHUTUXEY-UYMBLXCVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 368.44, ALogP 3.64, HBA 5, HBD 0, PSA 61.39, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: NMJFJYQWWYVJDH-ZYAYQGAHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.42, ALogP 3.9, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C
InChIKey: HRLYAAABGFNEGU-ZYAYQGAHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.87, ALogP 4.42, HBA 4, HBD 0, PSA 37.6, QED 0.73
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C(=O)N1CC
InChIKey: PDHIOWPNBFJBOP-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.49, ALogP 4.41, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C(=O)N1C
InChIKey: MQUPOPLSHSCSGG-GVXDGLBUSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.43, ALogP 3.02, HBA 5, HBD 0, PSA 50.49, QED 0.8
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1C
InChIKey: XXXKEHADQYSTNX-YPFSYJIWSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.42, ALogP 3.16, HBA 5, HBD 0, PSA 50.49, QED 0.79
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ncccc3F)c2C)C(=O)N1CC
InChIKey: RIBQXWFUZXZAGP-LCUCDLPVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 372.47, ALogP 3.94, HBA 5, HBD 0, PSA 50.49, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LTAFWGFYLPUWRU-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.46, ALogP 3.69, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3F)c2C)C(=O)N1C
InChIKey: CBCXZCNKPLLTKW-HDRGVUIASA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 357.45, ALogP 3.82, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1C
InChIKey: LFLNRZOGPMTFGU-UYMBLXCVSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1CC
InChIKey: KQXFPFFZHDCVOQ-NGIYOEEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 403.5, ALogP 4.74, HBA 4, HBD 0, PSA 37.6, QED 0.68
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(Cc3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: VESUFDNZWWWBJF-JPFRIMFNSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(CCc3ccccc3)c2C)C(=O)N1C
InChIKey: KRMQNZGAYXZQKB-PQDITWEDSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 353.49, ALogP 3.88, HBA 4, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: DTQYABBAYFJVIK-YYJLQXKGSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 405.87, ALogP 3.39, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc3ccccc3n12
InChIKey: VNQDABRFGFINOQ-LQGGPMKRSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 413.85, ALogP 3.59, HBA 7, HBD 3, PSA 134.7, QED 0.2
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sc(Cl)cn2c1/C=N/NC(=N)N/N=C/c1c(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12.Cl
InChIKey: WZISMQIHUCUIJG-WBKVQKAISA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 788.61, ALogP 6.08, HBA 17, HBD 3, PSA 230.43, QED 0.06
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: HEXABTQHVPFUEO-BTSUEJIHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 13250 nM (pChEMBL 4.880000114440918)
Descriptors: MW 371.43, ALogP 2.74, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1sc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: JDDWMIJCLFFPHZ-HKPLGMKZSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 13930 nM (pChEMBL 4.860000133514404)
Descriptors: MW 391.84, ALogP 3.06, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)cc2)nc2sc(Cl)cn12
InChIKey: CVBNMKAMTNOTLK-RZFZGDDESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.24, ALogP 3.19, HBA 5, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: NHNCOMYJWGQWGL-ZDEOBDHWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 343.37, ALogP 2.1, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)NN)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: ZSCXJKTXFRSPRT-RZFZGDDESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 392.83, ALogP 2.25, HBA 8, HBD 4, PSA 146.73, QED 0.18
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12
InChIKey: IRWMHTWBYYUWMR-OYXUYBEVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 329.35, ALogP 1.79, HBA 7, HBD 3, PSA 134.7, QED 0.29
Compound (SMILES): Cc1cn2c(/C=N/NC3=NCCN3)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: AIYGSKFZXKQSGF-YYJLQXKGSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 403.86, ALogP 2.82, HBA 9, HBD 2, PSA 109.22, QED 0.4
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl
InChIKey: FFYOHYMEMSLTDO-BTSUEJIHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 20950 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.43, ALogP 2.74, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cc(Cl)sc3Cl)nc2s1.Cl
InChIKey: BTASPSHRDHROMG-XYKFJBIISA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 373.29, ALogP 3.56, HBA 6, HBD 3, PSA 91.56, QED 0.37
Compound (SMILES): Cc1csc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)c(/C=N/NC(=N)N)n12.Cl
InChIKey: BKPDOUDLTNVZMT-RZFZGDDESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.82, ALogP 2.75, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2cc(Cl)sc2Cl)nc2sccn12
InChIKey: SUWSJVKZXQFVBW-CQCNNJTASA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.27, ALogP 3.25, HBA 6, HBD 3, PSA 91.56, QED 0.38
Compound (SMILES): CCc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: LWJNCLUXMRGIPV-BKBNNMJSSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 426.29, ALogP 3.66, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cc1nn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: OIMLPWTXHVTQDZ-YAKHFBBESA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 378.81, ALogP 2.14, HBA 8, HBD 3, PSA 147.59, QED 0.27
Compound (SMILES): Cc1sc2nc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: UDKVLEBRBOKCJV-BKBNNMJSSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 98500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 426.29, ALogP 3.71, HBA 7, HBD 3, PSA 134.7, QED 0.25
Compound (SMILES): Cc1sc2nc(-c3cccnc3)c(/C=N/NC(=N)N)n2c1C.Cl
InChIKey: MRLGWULIFVOAFN-CWSPIBBISA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.89, HBA 6, HBD 3, PSA 104.45, QED 0.39
Compound (SMILES): Cc1csc2nc(-c3cccnc3)c(/C=N/NC(=N)N)n12.Cl
InChIKey: NJURDZDGIPJTIZ-ZDEOBDHWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 1.58, HBA 6, HBD 3, PSA 104.45, QED 0.39
Compound (SMILES): CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIKey: MAWBAERKPHLBIA-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to recombinant human Trap-1 by fluorescence polarization assay
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 901.76, ALogP 7.67, HBA 13, HBD 4, PSA 191.09, QED 0.06
Compound (SMILES): C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CCOC
InChIKey: PLAQZKAMKVCOKM-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CN3c2ccc(Cl)c(Cl)c2)cc1N1CCN(C)CC1
InChIKey: ZXYWAUPKMQONSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]carboxytryptamine from recombinant human 5-HT1B receptor expressed in HEK cells by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 554.48, ALogP 5.12, HBA 6, HBD 1, PSA 68.36, QED 0.47
Compound (SMILES): C/N=C1/NC(=O)/C(=C/c2cnn(-c3ccc(F)cc3)c2C)S1
InChIKey: NPYKTDNPVWWGGP-QPEQYQDCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 316.36, ALogP 2.51, HBA 5, HBD 1, PSA 59.28, QED 0.87
Compound (SMILES): C/N=C1/NC(=O)/C(=C/c2cc(C)n(-c3ccc(F)cc3F)c2C)S1
InChIKey: FNQDRWHMTJGGAC-CHHVJCJISA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.39, ALogP 3.56, HBA 4, HBD 1, PSA 46.39, QED 0.84
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC
InChIKey: PSZFUMALNWGYPU-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 389.47, ALogP 4.68, HBA 4, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): Cc1cc(/C=C2\S/C(=N\CCO)N(C)C2=O)c(C)n1Cc1ccccc1
InChIKey: CFBBFQPKYTUYMK-RTPYTOBHSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.49, ALogP 3.05, HBA 5, HBD 1, PSA 57.83, QED 0.82
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LSERAJDQIVQLQK-DPBNUBQISA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.52, ALogP 3.7, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): COCC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: BKQZKTRCUAWRHT-ZGNGNRKCSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 receptor in human U2OS cells expressing VP16-GAL4 transcriptional factor and beta-arrestin/TEV protease fusion protein assessed as migration of VP16-GAL4 into nucleus by FRET based beta lactamase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: WJMMBVSOQPALFO-DLQTVUGOSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 634.85, ALogP 3.46, HBA 9, HBD 6, PSA 156.91, QED 0.2
Compound (SMILES): NC(=O)C(CCCN1CC[C@H](Oc2ccccc2)C1)(c1ccccc1)c1ccccc1
InChIKey: XKGBDMVXPVMRSW-VWLOTQADSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.55, ALogP 4.39, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2)C1
InChIKey: NYFXIMCEKNFZKB-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 442.6, ALogP 5.17, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2ccccc2)C1
InChIKey: NYFXIMCEKNFZKB-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.6, ALogP 5.17, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2)C1
InChIKey: ZTUYXANCGWZAKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 0.056 nM (pChEMBL 10.25)
Descriptors: MW 428.58, ALogP 4.78, HBA 3, HBD 1, PSA 55.56, QED 0.53
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccc2)CC1
InChIKey: JCZWHTSVKJZFOP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cells after 2 hrs by filter binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 456.63, ALogP 5.56, HBA 3, HBD 1, PSA 55.56, QED 0.46
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2cccc(O)c2)C1
InChIKey: OGDKFVQZFIMTCJ-AREMUKBSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2cccc(O)c2)C1
InChIKey: OGDKFVQZFIMTCJ-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2O)C1
InChIKey: NQHXUGVGTKIBRD-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccc(O)cc2)C1
InChIKey: DHVGGWOJZQLBEO-SANMLTNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 458.6, ALogP 4.88, HBA 4, HBD 2, PSA 75.79, QED 0.48
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2cccc(O)c2)CC1
InChIKey: RTYJOLZVELFOPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 472.63, ALogP 5.27, HBA 4, HBD 2, PSA 75.79, QED 0.45
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2O)C1
InChIKey: ICYDCFVNJUZBHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.58, ALogP 4.49, HBA 4, HBD 2, PSA 75.79, QED 0.51
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
InChIKey: WGOJWDWKHJHXSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.58, ALogP 4.49, HBA 4, HBD 2, PSA 75.79, QED 0.51
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1
InChIKey: LOLYQCAGADWETQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 458.6, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.46
Compound (SMILES): NC(=O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1
InChIKey: TWXXXRKOWRJDCO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 470.61, ALogP 5.02, HBA 4, HBD 2, PSA 75.79, QED 0.46
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccc(Cl)c(O)c2)C1
InChIKey: NFWKXQRPNKZBHD-DEOSSOPVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.05, ALogP 5.53, HBA 4, HBD 2, PSA 75.79, QED 0.41
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2cc(O)cc(F)c2)C1
InChIKey: HQOWLVGGFHIDSX-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 476.59, ALogP 5.01, HBA 4, HBD 2, PSA 75.79, QED 0.46
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccc(Cl)c(O)c2)C1
InChIKey: QQOHGNCVYFJDMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.02, ALogP 5.14, HBA 4, HBD 2, PSA 75.79, QED 0.45
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(Cl)c2)C1
InChIKey: GJPGEALJAYCYSF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 479.02, ALogP 5.14, HBA 4, HBD 2, PSA 75.79, QED 0.45
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(F)c2)C1
InChIKey: QEFYNFCZEAWDPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.57, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.49
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1
InChIKey: JHFOPISWTBENTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 513.47, ALogP 5.79, HBA 4, HBD 2, PSA 75.79, QED 0.38
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1
InChIKey: TYQDNAMKCKQGHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 462.57, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.49
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)ccc2F)C1
InChIKey: FYLDYFDWQWVALO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells assessed as inhibition of carbamoyl choline-induced calcium currents after 4 hrs by fluorimetry
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 462.57, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.49
Compound (SMILES): O=C(O)c1sccc1SCc1ccccc1
InChIKey: KASGJWVNJHAGGA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.34, ALogP 3.74, HBA 3, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Cl)cc1
InChIKey: XPAOYGCCEDPYFE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.79, ALogP 4.39, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1sccc1SCc1cccc(Cl)c1
InChIKey: VFSKMQKPNNURCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.79, ALogP 4.39, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1sccc1SCc1cccc(Cl)c1Cl
InChIKey: IMNZYJADHDSLID-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.23, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Br)c(Br)c1
InChIKey: SKISQMPDIKJOPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 408.14, ALogP 5.26, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)c1sccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: UHPNHURGSNMYHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.17, ALogP 4.33, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: WUCGCEYWGIIVMD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.34, ALogP 4.04, HBA 5, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: OZWNMEQZHUSTJZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.41, ALogP 5.47, HBA 5, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1
InChIKey: FLQMGJTZJKTWPI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 473.43, ALogP 5.05, HBA 6, HBD 2, PSA 89.26, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: HBYORZQNJPQOQI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of RPTPgamma expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.45, ALogP 5.17, HBA 7, HBD 2, PSA 109.77, QED 0.39
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3n2)cc1
InChIKey: VFFKOUSSVDBQAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 370.46, ALogP 4.01, HBA 4, HBD 3, PSA 64.18, QED 0.51