lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cl)cn12
InChIKey: ULUHQSBBWXVOGZ-YAKHFBBESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 78750 nM (pChEMBL 4.099999904632568)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1.Cl
InChIKey: IBUINFFXLYSXIK-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 343.37, ALogP 2.1, 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)nc2ccccn12
InChIKey: XBWFASOQFKEYKD-BTSUEJIHSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.76, ALogP 2.38, HBA 6, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(N)cc2)nc2sccn12
InChIKey: QZZPGNZUCJBXLB-VYYXIRCESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 299.36, ALogP 1.46, HBA 6, HBD 4, PSA 117.58, QED 0.25
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sccn12
InChIKey: DERWTJGOMRFXEM-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1-c1nc2sccn2c1/C=N/NC(=N)N.Cl
InChIKey: BMSHXEIARYQJKV-CWSPIBBISA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 389.4, ALogP 1.81, HBA 9, HBD 3, PSA 153.16, QED 0.25
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: UOUYQWQYDAGGCM-RZFZGDDESA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 377.82, ALogP 2.75, HBA 7, HBD 3, PSA 134.7, QED 0.28
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)nc2s1.Cl
InChIKey: WPXMNLJNUHFLHO-RLNUVCJQSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.26, ALogP 3.4, HBA 7, HBD 3, PSA 134.7, QED 0.26
Compound (SMILES): Cl.N=C(N)N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12
InChIKey: PPWFLEPSNYTIQD-OYXUYBEVSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.79, ALogP 2.44, HBA 7, HBD 3, PSA 134.7, QED 0.28
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.43, ALogP 3.77, HBA 4, HBD 0, PSA 37.6, QED 0.78
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
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 5 (S1P5) 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): 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 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 = 433 nM (pChEMBL 6.360000133514404)
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(Cl)cc3F)c2C)C(=O)N1C
InChIKey: HRLYAAABGFNEGU-ZYAYQGAHSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
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(Cc3ccccc3)c2C)C(=O)N1C
InChIKey: LTAFWGFYLPUWRU-WGZDZCCCSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at S1P2 receptor
Measurement: EC50 = 3650 nM (pChEMBL 5.440000057220459)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): CCCc1cn2c(/C=N/NC(=N)N)c(-c3ccc(Cl)c([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: DTQYABBAYFJVIK-YYJLQXKGSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 69500 nM (pChEMBL 4.159999847412109)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 391.84, ALogP 3.06, HBA 7, HBD 3, PSA 134.7, QED 0.27
Compound (SMILES): Cc1cn2c(/C=N/NC(=N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1.Cl
InChIKey: NHNCOMYJWGQWGL-ZDEOBDHWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 84400 nM (pChEMBL 4.070000171661377)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 426.29, ALogP 3.66, 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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
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: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as inhibition of substrate phosphorylation using fluorescent peptide substrate by microplate reader assay
Measurement: IC50 = 34320 nM (pChEMBL 4.460000038146973)
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 HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to recombinant HSP90beta (unknown origin) by fluorescence polarization assay
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 901.76, ALogP 7.67, HBA 13, HBD 4, PSA 191.09, QED 0.06
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor
Measurement: EC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.47, ALogP 4.68, HBA 4, HBD 0, PSA 37.6, QED 0.71
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
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 2 (S1P2) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.47, ALogP 3.92, HBA 5, HBD 0, PSA 46.83, QED 0.56
Compound (SMILES): NC(=O)C(CCCN1CC[C@H](Oc2ccccc2)C1)(c1ccccc1)c1ccccc1
InChIKey: XKGBDMVXPVMRSW-VWLOTQADSA-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 = 2.4 nM (pChEMBL 8.619999885559082)
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 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 = 0.25 nM (pChEMBL 9.600000381469727)
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 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 = 1.6 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(Oc2ccccc2)C1
InChIKey: ZTUYXANCGWZAKE-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 = 0.049 nM (pChEMBL 10.3100004196167)
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 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 = 0.27 nM (pChEMBL 9.569999694824219)
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), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as inhibition of electrically field-stimulated contractile response after 8 hrs
Measurement: IC50 = 3.87 nM (pChEMBL 8.40999984741211)
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), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as inhibition of electrically field-stimulated contractile response after 8 hrs
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
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(Oc2cccc(O)c2)C1
InChIKey: WGOJWDWKHJHXSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as inhibition of electrically field-stimulated contractile response after 8 hrs
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
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)c2F)C1
InChIKey: TYQDNAMKCKQGHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in Dunkin-Hartley guinea pig tracheal strips assessed as inhibition of electrically field-stimulated contractile response after 8 hrs
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 462.57, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: WUCGCEYWGIIVMD-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 = 73000 nM (pChEMBL 4.139999866485596)
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 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 = 14000 nM (pChEMBL 4.849999904632568)
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 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 = 81000 nM (pChEMBL 4.090000152587891)
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 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 > 100000 nM (pChEMBL 4)
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-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.46, ALogP 4.01, HBA 4, HBD 3, PSA 64.18, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: DGLXOJMLPNCUDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 371.44, ALogP 3.41, HBA 5, HBD 3, PSA 77.07, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3c2)cc1
InChIKey: KOARITDFMAWYET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.47, ALogP 4.62, HBA 3, HBD 3, PSA 51.29, QED 0.49
Compound (SMILES): c1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: ODOVVMAMPYGRFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: HRNIERYISAXUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.47, ALogP 3.71, HBA 5, HBD 2, PSA 66.07, QED 0.56
Compound (SMILES): c1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)ccn1
InChIKey: ZNLOPNFHYPMDIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 356.43, ALogP 3.1, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): Nc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cn1
InChIKey: VCQDBNAIHKPRHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.45, ALogP 2.68, HBA 6, HBD 3, PSA 95.75, QED 0.51
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)ccn1
InChIKey: MOZROMRMFAGZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.45, ALogP 2.68, HBA 6, HBD 3, PSA 95.75, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: SDMQGXJEZCHCAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.53, ALogP 2.35, HBA 6, HBD 3, PSA 117, QED 0.45
Compound (SMILES): c1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)c2cc[nH]c2c1
InChIKey: LVBGEVIMGXRIPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 394.48, ALogP 4.18, HBA 4, HBD 3, PSA 72.63, QED 0.43
Compound (SMILES): c1ncc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)cn1
InChIKey: UJVOMAAEEVUSBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): c1cncc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)c1
InChIKey: WEPFOMSXGUEDJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1cc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)ccn1
InChIKey: TTXXPAUATCXHND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1ccc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)nc1
InChIKey: QJWZUPUNSIBASL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1cnc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)cn1
InChIKey: NZRSCXANLQLBGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cnccn4)cc23)c(F)n1
InChIKey: ZAZHHFGHOUJWKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(O[C@H]5CC[C@H](N)CC5)n4)cc23)c(F)n1
InChIKey: VYGDUXRXZUOIMT-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.48, ALogP 4.06, HBA 6, HBD 3, PSA 115.73, QED 0.43
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCNCC5)n4)cc23)c(F)n1
InChIKey: JBHWJIFAFZAYFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.44, ALogP 2.82, HBA 6, HBD 3, PSA 95.75, QED 0.47
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCCC(N)C5)n4)cc23)c(F)n1
InChIKey: UXFFKQFJAAUBAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.47, ALogP 3.34, HBA 6, HBD 3, PSA 109.74, QED 0.45
Compound (SMILES): C[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: KTGGJIUBPZRYOD-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 378.41, ALogP 3.13, HBA 6, HBD 3, PSA 115.73, QED 0.46
Compound (SMILES): CC[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: LRPRLJQIQKVLEA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.44, ALogP 3.52, HBA 6, HBD 3, PSA 115.73, QED 0.43
Compound (SMILES): CC(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: ILPOCGNEDSQHPM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.47, ALogP 3.77, HBA 6, HBD 3, PSA 115.73, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: ROHRRJCWCUZOFC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.49, ALogP 4.16, HBA 6, HBD 3, PSA 115.73, QED 0.42
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)cc23)c(F)n1
InChIKey: YGMPEFYYVAJTDF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 440.48, ALogP 4.49, HBA 6, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@H](N)c5ccccc5)n4)cc23)c(F)n1
InChIKey: YGMPEFYYVAJTDF-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.48, ALogP 4.49, HBA 6, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: AZAANWYREOQRFB-SETSBSEESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 557.6, ALogP 3.77, HBA 5, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BXNUIUWCMHAHET-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in presence of 5 mM MgCl2
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 623.35, ALogP 4.14, HBA 4, HBD 3, PSA 105.22, QED 0.47
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O
InChIKey: UVYJHWNDILNUCV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.3, ALogP 2.69, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QBDDCUKCEKLYLG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in presence of 5 mM MgCl2
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 541.47, ALogP 2.29, HBA 6, HBD 3, PSA 128.7, QED 0.53
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)ccc1OC
InChIKey: IPLQJJXGYWHQSP-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 546.48, ALogP 5.26, HBA 8, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FKRTWCFFXQWRCJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.21, ALogP 4.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: ZHFKUIBFWHMEBZ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.31, ALogP 3.98, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=C(O)c1ccc(Br)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: DYVJDAUIRLFBCS-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 392.1, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: LYKDQGOGGHKHLP-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 381.28, ALogP 4.72, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1
InChIKey: VOKUNEUMASWNEC-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.34, ALogP 5.97, HBA 3, HBD 2, PSA 63.32, QED 0.31
Compound (SMILES): NCC(=O)Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1
InChIKey: RYSYYVPUJDSVPM-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.39, ALogP 5.28, HBA 4, HBD 3, PSA 92.42, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C#Cc2cccc(Cl)c2)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: UKIYGLZZDOABCD-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 447.77, ALogP 7.04, HBA 2, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: RJYLIKJNBRPBOO-MERQFXBCSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Irreversible inhibition of PAD2 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 294.33, ALogP 0.59, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JEDLLKZKXSMSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in SF21 cells using phosphatidylinositol as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 381.44, ALogP 1.19, HBA 9, HBD 0, PSA 81.43, QED 0.67
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HQXHYGAANFLAOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA-mediated cell signaling in PTEN-deficient human U87MG cells assessed as inhibition of insulin-induced pAkt/PKB phosphorylation at Ser473 treated for 15 mins before insulin challenge measured after 5 mins by immunoblotting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human His-tagged PI3K p110alpha after 2 hrs by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56