lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CC[C@@H](C)N(C(=O)c2ccccn2)CC1=O
InChIKey: ZLPJZJIBBLLPIY-AOIWGVFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L using Z-LR-AMC as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.53, ALogP 2.2, HBA 6, HBD 2, PSA 121.61, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4sc(C(C)C)nc4-c4cccc(NS(=O)(=O)c5ccccc5)c4)n3)cn2)CC1
InChIKey: SSDZABHFZHOZNH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 654.82, ALogP 6, HBA 10, HBD 2, PSA 133.31, QED 0.2
Compound (SMILES): COC(=O)c1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: OHJCNWPGNDINQX-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.3, ALogP 1.95, HBA 6, HBD 1, PSA 98.35, QED 0.67
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C(=O)OC)c2)nc[nH]c1=O
InChIKey: QYYNXIMOQZWWQX-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.93, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: LYJNZBRAJCHDGK-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 270.29, ALogP 2.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIKey: PADARNAVOBRVOT-CMDGGOBGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 300.31, ALogP 2.45, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: INJNYNMHFXYCNF-BJMVGYQFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 312.37, ALogP 3.46, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIKey: NZASBTAKGQGLLK-ZHACJKMWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 342.4, ALogP 3.44, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: LVPPUFDKTZTJAE-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 290.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccccc2Cl)nc[nH]c1=O
InChIKey: BHENOHBDHAIRNL-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.79, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: ZQJCDRBQFXCJDT-FARCUNLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 274.25, ALogP 2.3, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(F)cc2)nc[nH]c1=O
InChIKey: QEZLIRHKEVYMIA-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 304.28, ALogP 2.28, HBA 5, HBD 1, PSA 81.28, QED 0.68
Compound (SMILES): COC(=O)c1cc(OC)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: LMOBXFATXIKNGH-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O
InChIKey: PKVWPXXBPCAJGP-SOFGYWHQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.35, ALogP 1.93, HBA 8, HBD 1, PSA 116.81, QED 0.58
Compound (SMILES): COc1cccc(OC)c1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: DVKXVIMUJBFBLN-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.18, HBA 6, HBD 1, PSA 90.51, QED 0.82
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(OC)cccc2OC)nc[nH]c1=O
InChIKey: CYUCBISIFYYGFM-CMDGGOBGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.34, ALogP 2.16, HBA 7, HBD 1, PSA 99.74, QED 0.61
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: CKMUONQWFJZWIR-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIKey: AEHISJUBNFIIOW-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.3, ALogP 2.01, HBA 6, HBD 1, PSA 105.07, QED 0.67
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(CCO)CC2)n1
InChIKey: XOXLQQMYDRDXNU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 expressing wild type kinase domain expressed in Sf9 insect cells after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 534.65, ALogP 2.83, HBA 9, HBD 4, PSA 139.37, QED 0.26
Compound (SMILES): Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SMRMUZBGCWSILN-IDTAVKCVSA-N
Target: DNA ligase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AIU7
Assay: Inhibition of Staphylococcus aureus LigA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.36, ALogP -0.66, HBA 10, HBD 4, PSA 148.77, QED 0.56
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCOCCc3ccccc3)c2s1
InChIKey: UOORDUXSYBHJCF-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3ccccc3)c2s1
InChIKey: GIBUZEJUJJDWTJ-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 448.61, ALogP 3.3, HBA 7, HBD 4, PSA 94.58, QED 0.3
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCCOCCc3ccccc3)c2s1
InChIKey: KRCTVIVPCMLXBB-FQEVSTJZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.64, ALogP 3.69, HBA 7, HBD 4, PSA 94.58, QED 0.27
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCOCCc3cccc4ccccc34)c2s1
InChIKey: FAXCNWHLDSZHPC-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 498.67, ALogP 4.45, HBA 7, HBD 4, PSA 94.58, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3ccccc3)c2s1
InChIKey: FMJYIEYLOQSTQE-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 432.54, ALogP 2.58, HBA 7, HBD 4, PSA 103.81, QED 0.31
Compound (SMILES): Nc1nccc(-c2c[nH]c3c([N+](=O)[O-])cccc23)n1
InChIKey: SYRGMMJIEWOFNF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 255.24, ALogP 2.12, HBA 5, HBD 2, PSA 110.73, QED 0.54
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O
InChIKey: WKESFWWKRDQART-VURMDHGXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.49, ALogP 3.17, HBA 3, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: XHEQSRJCJTWWAH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.53, ALogP 4.54, HBA 6, HBD 2, PSA 96.03, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: AYNVIPPTDMPZRW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.47, ALogP 2.37, HBA 6, HBD 1, PSA 97.19, QED 0.56
Compound (SMILES): CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: CJNRNWLLZDWPDT-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 259.26, ALogP 0.8, HBA 5, HBD 1, PSA 63.16, QED 0.76
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: OQZNCAIFCVGTSZ-POHAHGRESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 273.29, ALogP 1.19, HBA 5, HBD 1, PSA 63.16, QED 0.82
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: SGWXBOBKZVIVOW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ILLXEUXWCCUOCH-WDZFZDKYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 287.32, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.84
Compound (SMILES): CCCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: FSOXXUBGNVMVGH-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.35, ALogP 1.97, HBA 5, HBD 1, PSA 63.16, QED 0.68
Compound (SMILES): CC(C)CNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JLSDXZDLSSIKNL-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 301.35, ALogP 1.83, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CC(C)CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: DQUFBQPETORSKP-JYRVWZFOSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 315.37, ALogP 2.22, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): C=CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ZXBILXRDKWZLIW-XFFZJAGNSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.3, ALogP 1.36, HBA 5, HBD 1, PSA 63.16, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC1CC1
InChIKey: OBKVROGZKBOQSW-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 299.33, ALogP 1.58, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NC1CCCC1
InChIKey: QCVHGXFDDAVZBK-JYRVWZFOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.36, ALogP 2.12, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCO
InChIKey: LATJGQBXCNBXAP-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 289.29, ALogP 0.17, HBA 6, HBD 2, PSA 83.39, QED 0.77
Compound (SMILES): COCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: AWHBOWPNZZVSPD-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 303.32, ALogP 0.82, HBA 6, HBD 1, PSA 72.39, QED 0.66
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCO
InChIKey: DXSGRMSWVFDIRT-XFFZJAGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.32, ALogP 0.56, HBA 6, HBD 2, PSA 83.39, QED 0.63
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCCCO
InChIKey: DDMNOPXTRPXXIY-LCYFTJDESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.37, ALogP 1.34, HBA 6, HBD 2, PSA 83.39, QED 0.61
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN1CCOCC1
InChIKey: XWMJILWGGGHVMC-UVTDQMKNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.4, ALogP 0.51, HBA 7, HBD 1, PSA 75.63, QED 0.79
Compound (SMILES): CC(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: ALNRNLPKRKHAJQ-YHYXMXQVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 287.28, ALogP 0.72, HBA 5, HBD 1, PSA 80.23, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: WTULRBFXIGDPPX-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.31, ALogP 0.26, HBA 7, HBD 1, PSA 106.53, QED 0.47
Compound (SMILES): C#CC(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(CC)nc1C)C(=O)N2
InChIKey: ORKOHXAJFGRZCL-LCYFTJDESA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of hemagglutinin epitope-tagged human Nek2 transfected tetracycline-induced in human HEK293 cells pre-incubated for 45 mins by immunoprecipitation assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.35, ALogP 2.34, HBA 3, HBD 3, PSA 86.88, QED 0.6
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Br)cccc23)n1
InChIKey: VHKRTWNLRWRPSB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.14, ALogP 2.97, HBA 3, HBD 2, PSA 67.59, QED 0.72
Compound (SMILES): CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccccc4)cc3c(=O)c2c1
InChIKey: FUNHEVBLXUQXLG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET overexpressed in human GTL-16 cells assessed as phosphorylation at C-terminal Y1349 after 2 hrs by Western blot analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.44, ALogP 3.79, HBA 4, HBD 1, PSA 76.13, QED 0.59
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZMVCPWQWTYDCHV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 929.18, ALogP 7.75, HBA 16, HBD 0, PSA 129.76, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: JJIBAQPGIKFZRA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 985.29, ALogP 8.61, HBA 16, HBD 0, PSA 129.76, QED 0.04
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CLZFBRKWSABTPJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1013.34
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCCc1cn(CCCCCCCCCCn2cc(CCCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: KGEGCSUUIDNIBO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1041.4
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCOCCOCCn2cc(COc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: LQTCRFLMOJHQHE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 933.12, ALogP 5.44, HBA 18, HBD 0, PSA 148.22, QED 0.07
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: ZUGNJYHFOIGGOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 989.23, ALogP 6.31, HBA 18, HBD 0, PSA 148.22, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCOCCOCCOCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: XPOOQWFDTCQYTN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1033.28
Compound (SMILES): CCCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: DXCOQJVYSXJFAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 465.6, ALogP 4, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CCCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: CSXDCXKRVCLDQH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 493.65, ALogP 4.43, HBA 8, HBD 0, PSA 64.88, QED 0.33
Compound (SMILES): CCCCn1cc(CCCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: SVCSCOQWJKNMQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 507.68, ALogP 4.82, HBA 8, HBD 0, PSA 64.88, QED 0.29
Compound (SMILES): CCOCCn1cc(COc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: YOQUNJDFYTYTTC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 481.6, ALogP 3.23, HBA 9, HBD 0, PSA 74.11, QED 0.37
Compound (SMILES): CCOCCn1cc(CCCOc2ccc(CN3CCN(c4ccccc4OC)CC3)cc2OC)nn1
InChIKey: WFNJZMXOSUJROE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 509.65, ALogP 3.67, HBA 9, HBD 0, PSA 74.11, QED 0.3
Compound (SMILES): CCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: RRSNTPLBDRZYRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 658.89, ALogP 6.21, HBA 11, HBD 0, PSA 95.59, QED 0.1
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1
InChIKey: CAQUTUYOOHXKBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 893.19, ALogP 7.03, HBA 15, HBD 0, PSA 120.53, QED 0.05
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
InChIKey: PTGSXEXRDSETGR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 961.31, ALogP 8.73, HBA 15, HBD 0, PSA 120.53, QED 0.04
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccccc1
InChIKey: FBHZWMCHPUGZRM-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 335.36, ALogP 2.37, HBA 5, HBD 1, PSA 63.16, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCc1ccc2c(c1)OCO2
InChIKey: YCUFFCKRBVGCAI-NSIKDUERSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 379.37, ALogP 2.1, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccccc1
InChIKey: OQGLPYHETIJRBX-ZROIWOOFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.34, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc(O)cc1
InChIKey: MMWGSUYGZVUNCC-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.34, ALogP 2.4, HBA 6, HBD 2, PSA 83.39, QED 0.65
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
InChIKey: OZGASTZOHHWYOH-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 351.36, ALogP 2.7, HBA 6, HBD 1, PSA 72.39, QED 0.86
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCO2
InChIKey: BSRSIUKJQSEGFR-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.35, ALogP 2.42, HBA 7, HBD 1, PSA 81.62, QED 0.82
Compound (SMILES): CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1Nc1ccc2c(c1)OCCO2
InChIKey: AMAGLSOYOINTBJ-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human recombinant GST-tagged DYRK2 using KKISGRLSPIMTEQ as substrate and [gamma32]-ATP after 30 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.37, ALogP 2.47, HBA 7, HBD 1, PSA 81.62, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccccc2O)C(=O)N1C
InChIKey: IHKPHJVJQJQFDE-LUAWRHEFSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.31, ALogP 1.56, HBA 4, HBD 2, PSA 64.93, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: DYIOAOFYWZXKEX-POHAHGRESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.29, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.81
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1CCC
InChIKey: HKVROFXUORCBNY-LCYFTJDESA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.37, ALogP 2.36, HBA 5, HBD 1, PSA 63.16, QED 0.85
Compound (SMILES): CCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccccc1
InChIKey: WETOEUBIZDVKBC-WJDWOHSUSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 3.16, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1
InChIKey: MIEPXFZAJZPNFG-UITAMQMPSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 259.26, ALogP 0.85, HBA 5, HBD 2, PSA 71.95, QED 0.77
Compound (SMILES): O=C1NC(NCC2CC2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: NNLAIIGSWMAAOG-WZUFQYTHSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.3, ALogP 1.24, HBA 5, HBD 2, PSA 71.95, QED 0.82
Compound (SMILES): Cc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: ITOTZLBIDAOTGK-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of mouse recombinant GST-tagged CLK3 using GRSRSRSRSRSR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.66, HBA 5, HBD 2, PSA 71.95, QED 0.83
Compound (SMILES): O=C1NC(Nc2ccc(O)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: VRGNMDTYOWQXQC-QPEQYQDCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 323.31, ALogP 2.06, HBA 6, HBD 3, PSA 92.18, QED 0.58
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCC3)n2C)n(C)c1=O
InChIKey: BBMNPXACGURNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 292.34, ALogP 0.54, HBA 7, HBD 0, PSA 71.05, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(OCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AUBFXQRKTWFZBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 328.37, ALogP 0.98, HBA 7, HBD 0, PSA 71.05, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: JCVDCQUBUORXOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 334.76, ALogP 1.2, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(nc(OCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: RZISBMGQTVZYRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.21, ALogP 1.31, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CC=CCC3)n2C)n(C)c1=O
InChIKey: LSFNRECFUWLSQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 304.35, ALogP 0.71, HBA 7, HBD 0, PSA 71.05, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(OCC3CCCCC3)n2C)n(C)c1=O
InChIKey: BBNKAUMJPWKIPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 0.93, HBA 7, HBD 0, PSA 71.05, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccccc3)n2C)n(C)c1=O
InChIKey: QLZYGYDYCYXHIQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 330.34, ALogP 0.43, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): CC(C)CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: SZLOOMJZVZHPSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.38, ALogP 1.18, HBA 7, HBD 0, PSA 71.05, QED 0.75
Compound (SMILES): CC(C)CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: AVUUYGRJEZCAIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 10350 nM (pChEMBL 4.989999771118164)
Descriptors: MW 280.33, ALogP 0.4, HBA 7, HBD 0, PSA 71.05, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: XPLFQPMQLCSNFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.79, ALogP 1.08, HBA 8, HBD 0, PSA 80.28, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: AAFQEIUAVWYQTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.24, ALogP 1.19, HBA 8, HBD 0, PSA 80.28, QED 0.59
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 30 mins
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C
InChIKey: SRQGZDMVZJYLRF-DOEKTCAHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to PKCdelta-C1B domain peptide
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 435.61, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1
InChIKey: ANLGSZHSYWTWCO-WXFUMESZSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1B receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CC(O)CCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: NGTVHCHZVOPQMS-JANGERMGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.34, ALogP 3.15, HBA 3, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)cc2)CC1
InChIKey: RRKKHABFIOHAOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)c3ccccc3)c(C)c12
InChIKey: CQPNJQRTSADQCI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 425.49, ALogP 4.21, HBA 6, HBD 2, PSA 88.39, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)n[nH]3)cc2)CC1
InChIKey: TWLIQGHEQROHMD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4)n[nH]3)cc2)CC1
InChIKey: ZOTXBRHWIDKKFO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccc(Cl)cc5)c4)n[nH]3)cc2)CC1
InChIKey: KYVGWYPQEYQEBJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 551.07, ALogP 4.54, HBA 6, HBD 3, PSA 110.43, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)c1
InChIKey: JWZRVKDTKFYYDV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 530.65, ALogP 4.19, HBA 6, HBD 3, PSA 110.43, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)c2)cc1
InChIKey: FGVXLCXWOUOYDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 546.65, ALogP 3.89, HBA 7, HBD 3, PSA 119.66, QED 0.31
Compound (SMILES): CCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: SZOHDKHNBGVOTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 468.58, ALogP 2.84, HBA 6, HBD 3, PSA 110.43, QED 0.49
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: PNQKUBCEFGAMEO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CC(C)S(=O)(=O)Nc1cccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1
InChIKey: MJESZWYCAZTPRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.61, ALogP 3.23, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CN1CCN(c2cccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)n[nH]3)c2)CC1
InChIKey: YEWDZQBQOJUCOS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.63, ALogP 3.88, HBA 6, HBD 3, PSA 110.43, QED 0.34
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1cccc(N2CCOCC2)c1
InChIKey: GEYPTNPRIORDBI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(N2CCOCC2)cc1
InChIKey: KLFGEFWUMJCZNH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.58, ALogP 3.97, HBA 6, HBD 3, PSA 116.42, QED 0.35
Compound (SMILES): O=C(Nc1cc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)n[nH]1)c1ccc(OCCN2CCCC2)cc1
InChIKey: FQXJVZZKZWSHEQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 531.64, ALogP 4.6, HBA 6, HBD 3, PSA 116.42, QED 0.28
Compound (SMILES): Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)n[nH]2)cc(N2CCN(C)CC2)n1
InChIKey: QWLOMYFDXCOOFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of recombinant GST-tagged VEGFR1 expressed in Sf9 insect cells after 120 mins by Kinase-Glo assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 504.62, ALogP 3.47, HBA 8, HBD 3, PSA 119.14, QED 0.35