lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccccn3)c2)CC1
InChIKey: GQXAQOPTSBSULA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate assessed as arachidonic acid after 90 mins by HPLC analysis
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at GPR88 in wild type mouse striatal membranes assessed as increase in [35S]-GTPgammaS binding after 1 hr by liquid scintillation counting
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 889.4 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Competitive binding affinity to Bcl-2 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccncc1
InChIKey: RZLCSJZALMLKCU-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 203.21, ALogP 1.38, HBA 6, HBD 3, PSA 118.33, QED 0.64
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccncc2)c1N
InChIKey: HUHDSOITAVSODF-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 217.24, ALogP 1.39, HBA 7, HBD 2, PSA 107.47, QED 0.74
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor 12a using H-(D)-CHT-Gly-Arg-pNA as substrate after 10 to 120 mins at 25 degC by spectrophotometric method
Measurement: Ki > 3050 nM (pChEMBL 5.515999794006348)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCNCC2)nc(N2CCOCC2)n1
InChIKey: OGBPVMMFHBOWQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta by TR-FRET based Adapta assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.44, ALogP 1.39, HBA 9, HBD 1, PSA 84.23, QED 0.68
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5Cn6c(=O)ccc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: OINHUVBCKUJZAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Patch express assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 491.52, ALogP 2.62, HBA 8, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Positive allosteric modulation at mGluR6 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation at mGluR3 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(=O)N[C@@H](C)c3ccccc3)c2)C(=N)N1
InChIKey: PGSGWIDQXZCHJL-FYSMJZIKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by voltage clamp method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.52, ALogP 3.99, HBA 3, HBD 3, PSA 85.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(S(N)(=O)=O)cc3)c2)CC1
InChIKey: PDOBCVXPCZCZNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 585.7, ALogP 6.24, HBA 6, HBD 3, PSA 131.19, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 expressed in CHO-K1 cells by scintillation counter
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: YEQCUMLGXGWVKC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 563.67, ALogP 6.96, HBA 5, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N(C)C)cc3)c2)CC1
InChIKey: ZUXWVQLEWURXBU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]-S1P from human S1P2 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 577.7, ALogP 7.3, HBA 5, HBD 2, PSA 91.34, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]-S1P from human S1P1 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Displacement of [3H]RTI-33 from GPR88 (unknown origin) by competition binding assay
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(CO)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: AFQCQDREJWBGHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 436.49, ALogP 0.15, HBA 10, HBD 3, PSA 152.35, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC(C)(C)CO)cc1-c1nnc2c(n1)c(C)nn2C
InChIKey: GLELVOYTCAORAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration assay
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 420.5, ALogP 1.18, HBA 9, HBD 2, PSA 132.12, QED 0.58
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at mouse DOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 108.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 738.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAa (unknown origin)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki > 11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of tissue kallikrein (unknown origin)
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of tissue kallikrein (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibition of human pepsin C
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation at mGluR7 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation at mGluR1 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(N)=O)cc3)c2)CC1
InChIKey: XWGOCGLJLLJAOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47752
Assay: Antagonist activity at rat S1P2 expressed in CHO cells assessed as Ca2+ level by FURA-2AM dye based fluorescence assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 549.64, ALogP 6.69, HBA 5, HBD 3, PSA 114.12, QED 0.26
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]-S1P from human S1P3 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in HEK293 cells pre-incubated for 10 mins before 2-AG substrate addition by HPLC method
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO cells assessed as inhibition of DAMGO-induced increase in intracellular Ca2+ level incubated for 15 mins prior to DAMGO addition by microplate reader analysis
Measurement: IC50 = 2728 nM (pChEMBL 5.559999942779541)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1
InChIKey: GLCBWRQIUCCILC-PZVJUEDKSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-(D)-Pro-Phe-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 603.47, ALogP 5.65, HBA 8, HBD 3, PSA 139.71, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n2)cc1
InChIKey: BQHFFACTAJVDNI-WXQAMHPUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 569.03, ALogP 5, HBA 8, HBD 3, PSA 139.71, QED 0.21
Compound (SMILES): Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
InChIKey: ATVFYMVTZBUXET-NDEHPHGNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin)
Measurement: Ki > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 585.46, ALogP 4.93, HBA 8, HBD 4, PSA 156.08, QED 0.18
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: XZJFCCNTHXFRPO-WUFINQPMSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition of human pepsin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.49, HBA 6, HBD 2, PSA 72.06, QED 0.32
Compound (SMILES): O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12
InChIKey: SCXUQPKHWUFDNI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation at mGluR8 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.34, ALogP 3.2, HBA 5, HBD 0, PSA 48.53, QED 0.58
Compound (SMILES): O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21
InChIKey: NLNMCEXQEHYXBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation at mGluR2 (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N5CCN(CC(=O)Nc6nccs6)CC5)c(Cl)cnc4[nH]3)cc2)CC1
InChIKey: OHQOURUADKYVHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.11, ALogP 3.25, HBA 9, HBD 2, PSA 96.52, QED 0.38
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: BGDQNJZBOQYYEC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]-S1P from human S1P4 receptor expressed in CHOK1 cells after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.99, HBA 5, HBD 2, PSA 83.92, QED 0.33
Compound (SMILES): O=C(N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1)n1cncn1
InChIKey: GAVZCGTYRWKKDV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cell membranes pre-incubated for 10 mins before [3H]-AEA substrate addition by liquid scintillation counting
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.89, ALogP 3.99, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1
InChIKey: OBGKRTYDTRUMGO-RFNYNIMXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of human mu opioid receptor
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of GST-tagged recombinant human PDE7A1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl-XL (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43