lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK F1174L mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): O=C(Nc1cc(C2CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
InChIKey: IFWNPAWLKUVJGK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.41, ALogP 3.77, HBA 8, HBD 2, PSA 107.1, QED 0.53
Compound (SMILES): O=C(Nc1nc(C2CC2)cs1)c1cc2ccccc2s1
InChIKey: NAUSWBWHCCDNIU-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of CA200645 from human adenosine A3 receptor expressed in CHO CRE-SPAP cells incubated for 1 hr by fluorescence analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 300.41, ALogP 4.49, HBA 4, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for free enzyme using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analysis
Measurement: Ki = 1484100 nM (pChEMBL 2.8299999237060547)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](C#CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@H]1O
InChIKey: BFGRTJZGAMDLML-LAJRHNKVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR (unknown origin) expressed in HEK293 cells cotransfected with NCoR assessed as decrease in NCoR recruitment by two-hybrid assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 500.72, ALogP 5.71, HBA 3, HBD 3, PSA 60.69, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1
InChIKey: YNNNBSQQVGIBKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 371.87, ALogP 3.7, HBA 5, HBD 3, PSA 74.86, QED 0.64
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation at Tyr589/591 residue in human MOLM14 cells for 4 hrs by immunoblot analysis
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of FGR (unknown origin)
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): C[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: FZSJNSVXJGUNRQ-IZCSWSHDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 460.26 nM (pChEMBL 6.340000152587891)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC(=O)N(CC1CCCCN1Cc1ccc2c(c1)CCC[C@@H]2O)c1ccccc1
InChIKey: MSWKQEUSFJHFAI-YNMFNDETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.57, ALogP 4.85, HBA 3, HBD 1, PSA 43.78, QED 0.75
Compound (SMILES): C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-JKNDIDBPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 349.95 nM (pChEMBL 6.460000038146973)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CN1CCN(c2nc(NCc3ccccc3)nc3c2CCc2ccccc2-3)CC1
InChIKey: XYWXZLNTBBSVNH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine 4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 385.52, ALogP 3.61, HBA 5, HBD 1, PSA 44.29, QED 0.74
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)CC1
InChIKey: NIACEGZKGSHPHM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine 4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 assessed as [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 359.48, ALogP 3.51, HBA 5, HBD 1, PSA 44.29, QED 0.76
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of human mGlu7 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3 using [KGSGSGRPRTSSFAEG] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal 6His-tagged human recombinant full length CDK2 (1 to 304 residues)/Cyclin E1 (1 to 410 residues) expressed in insect cells using FL-Ahx-QSPKKG-CONH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal 6His-tagged human recombinant full length CDK2 (1 to 304 residues)/Cyclin E1 (1 to 410 residues) expressed in insect cells using FL-Ahx-QSPKKG-CONH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal 6His-tagged human recombinant full length CDK2 (1 to 304 residues)/Cyclin E1 (1 to 410 residues) expressed in insect cells using FL-Ahx-QSPKKG-CONH2 as substrate by microfluidic capillary electrophoresis method
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): OC(CC1c2ccccc2-c2cnnn21)C1CCCCC1
InChIKey: HIWSAOOCFITISA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Enzymatic TDO Assay: The IC50 values for each compound were determined by testing the activity of TDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 200 nM purified human TDO protein, 20 μM L-tryptophan, 20 mM ascorbate 0.1% DMSO. Differently from the IDO activity assay, no methylene blue is added to the assay. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 30 μM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 20 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no TDO inhibitor, or with no TDO enzyme were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.18, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in HEK293 cells assessed as transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 10 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1514 nM (pChEMBL 9.819999694824219)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 15 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 20 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human SK-N-MC cells by Scatchard plot analysis
Measurement: Kd = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1202R mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): C[C@H]1Cc2c(ncnc2Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C)CC4)[nH]n3)c2)CN1
InChIKey: WFJQCQNBWDAYSK-AWEZNQCLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.51, ALogP 4.11, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Mixed type inhibition of recombinant cN-II (unknown origin) assessed as inhibitor constant for enzyme substrate complex using varying level of IMP as substrate by HPLC method based Lineweaver-Burk plot analysis
Measurement: Ki = 6272500 nM (pChEMBL 2.200000047683716)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation at Tyr589/591 residue in human MOLM13 cells for 4 hrs by immunoblot analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Positive allosteric modulation of human mGlu8 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK using [KGSGSGRPRTSSFAEG] as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): COc1ccc(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: RAEHGBLXUBDQLP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal 6His-tagged human recombinant Tyk2
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 401.9, ALogP 3.71, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): COc1ccc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)c1
InChIKey: VAHCPZHCLNBIBJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal 6His-tagged human recombinant Tyk2
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 389.86, ALogP 3.84, HBA 5, HBD 3, PSA 74.86, QED 0.62
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal 6His-tagged human recombinant Tyk2
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2ccc[nH]2)cc1
InChIKey: WZCNEQITVVJAKQ-WVORFHHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 253.3, ALogP 3.48, HBA 2, HBD 1, PSA 42.09, QED 0.5
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant His-tagged human FXR ligand binding domain assessed as SRC-1 coactivator recruitment after 4 hrs by luminescence analysis
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 15 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 30 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VQHNWOOVOKYJNL-MKLILLOJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity to NPY1R in human MCF7-Y1 cells by Scatchard plot analysis
Measurement: Kd = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK G1269A mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): O=C(Nc1ncnc2[nH]cnc12)c1cccc(-c2ccccc2)c1
InChIKey: ATPBILKKUGKQLK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Competitive inhibition of 5'-nucleotidase (unknown origin) using varying level of IMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 950000 nM (pChEMBL 3.0199999809265137)
Descriptors: MW 315.34, ALogP 3.27, HBA 4, HBD 2, PSA 83.56, QED 0.61
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 mediated Stat5 phosphorylation in human MV4-11 cells for 4 hrs by immunoblot analysis
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: MZSDTUIZKGUVHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in HEK293 cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using poly[Glu:Tyr] (4:1) as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): COc1cc(F)c(-c2nc3c(NCC4CCNCC4)c(Cl)cnc3[nH]2)cc1OC
InChIKey: IRGAIDAWHGYOKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.89, ALogP 3.85, HBA 6, HBD 3, PSA 84.09, QED 0.56
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cn[nH]c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BUHLWVQDHMLTPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at NPY1R in human HEL cells assessed as inhibition of 10 nM pNPY-induced Ca+2 response preincubated for 20 mins by Fura-2 dye based spectrofluorimetric analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(C)(C)C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: DTPFWVRGMSGVPT-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.61, ALogP 5.16, HBA 5, HBD 1, PSA 94.78, QED 0.42
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FXUVMEINVSOBBC-UHFFFAOYSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of EML4-ALK S1206Y mutant (unknown origin) expressed in mouse Ba/F3 cells assessed as cell viability after 72 hrs by MTS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.53, ALogP 4.87, HBA 5, HBD 1, PSA 94.78, QED 0.47
Compound (SMILES): CN(C)CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: IZNAFSDUTMZGSF-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 mediated Stat5 phosphorylation in human MOLM14 cells for 4 hrs by immunoblot analysis
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 471.57, ALogP 3.59, HBA 8, HBD 1, PSA 102.4, QED 0.46
Compound (SMILES): O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in L929sA cells assessed as calcium mobilization by fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccc4[nH]ccc4c3)nc21
InChIKey: ZEHBZHZMQSHZFI-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.46, ALogP 3.66, HBA 7, HBD 2, PSA 109.74, QED 0.39
Compound (SMILES): Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: RDALZZCKQFLGJP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Covalent inhibition of p97 (unknown origin) ATPase activity incubated for 60 mins in presence of ATP by Biomol Green Reagent based microplate reader analysis
Measurement: IC50 = 81.08 nM (pChEMBL 7.090000152587891)
Descriptors: MW 413.48, ALogP 3.51, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: RPVDFHPBGBMWID-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in HEK293 cells assessed as transcriptional activation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.45, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): CCc1cc2c(cc1-c1cnn(C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QXAZYKBUUHKHCE-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.48, ALogP 4.87, HBA 4, HBD 1, PSA 74.47, QED 0.53
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: JINIKYUAUCGQAS-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 380.45, ALogP 4.86, HBA 3, HBD 2, PSA 85.33, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnoc1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: BMWIOANJDKPITJ-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 381.44, ALogP 5.13, HBA 4, HBD 1, PSA 82.68, QED 0.52
Compound (SMILES): CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: QKYONSSKLFQUAK-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 0.884 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.44, ALogP 4.26, HBA 4, HBD 2, PSA 98.22, QED 0.54
Compound (SMILES): CCc1cc2c(cc1N1CCC(N(C)C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: LSTKGNJVVPYVIX-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 > 103 nM (pChEMBL 6.986999988555908)
Descriptors: MW 440.59, ALogP 5, HBA 4, HBD 1, PSA 63.13, QED 0.62
Compound (SMILES): CCc1cc2c(cc1N1CCN(C)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: VYUPBBUIPPRDHY-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 412.54, ALogP 4.22, HBA 4, HBD 1, PSA 63.13, QED 0.68
Compound (SMILES): CCOC(=O)CCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: VXOSHKVRVDJROE-HHHXNRCGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK136 from NPY1R in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 616.72, ALogP 2.67, HBA 6, HBD 6, PSA 184.24, QED 0.07
Compound (SMILES): Cn1cc(CNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)NCc2ccc(O)cc2)nn1.O=C(O)C(F)(F)F
InChIKey: SSJHOWOSZWKADG-HZPIKELBSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of Cy5-pNPY from human NPY2R expressed in CHO cells by flow cytometric analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.71, ALogP 2.05, HBA 7, HBD 6, PSA 188.65, QED 0.08
Compound (SMILES): CCC(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XIMBZVXBNYSXHR-KFSCGDPASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]propionyl-pNPY from NPY1R in human HEL cells preincubated for 30 mins followed by radioligand addition at 60 to 90 mins by flow cytometric analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 615.74, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: XHGQFRKDGWOOTC-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition Assay: SRPK1 Inhibitory Activities of the Compounds.
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 451.57, ALogP 4.9, HBA 5, HBD 1, PSA 77.71, QED 0.47
Compound (SMILES): CCc1cc2c(cc1-c1cnn(CCCN(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: YLJPQGVBJWZONC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 465.6, ALogP 5.29, HBA 5, HBD 1, PSA 77.71, QED 0.42