lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: IYYZTRFPNHSBBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 423.86, ALogP 6.08, HBA 6, HBD 1, PSA 94.62, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: MRVHFSKPZHLABJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 564.48, ALogP 5.11, HBA 4, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4ccccc4[nH]3)C2)o1
InChIKey: FWZJTFLZZMGVJK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): N#CC[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PQCJJRGKGCAZGP-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.35, ALogP 2.34, HBA 5, HBD 1, PSA 91.66, QED 0.9
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3)n2)cn1)NO
InChIKey: YYHKZYUSQGJNLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.33, ALogP 4.53, HBA 8, HBD 4, PSA 116.99, QED 0.2
Compound (SMILES): C[C@@H]1CCOc2ccccc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIKey: JHLDGTLZDAJJHT-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.39, ALogP 3.01, HBA 6, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): COc1ccc(CNc2nnc(N3CCCCC3)c3ccc(C(F)(F)F)cc23)cc1
InChIKey: QQIXLNQFLKSJTN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine aortic smooth muscle PDE5 using cGMP as substrate incubated for 30 mins in presence of EGTA and [3H]cGMP by liquid scintillation counting method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.45, ALogP 5.26, HBA 5, HBD 1, PSA 50.28, QED 0.61
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: LJBFMMFROOECPM-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=C\c6cccc7ccccc67)/C(=N\NC(=N)N)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: CCZRYSDUPQMHKS-XVWBMRRDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dual luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 648.94, ALogP 9.41, HBA 3, HBD 4, PSA 111.56, QED 0.11
Compound (SMILES): O[C@H](CCl)C[SeH]
InChIKey: OIBKMXPTHSQMRR-GSVOUGTGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 173.5
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccccc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: GLYXUKWUMYFPHX-MDEIGKMYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 764.88, ALogP 5.4, HBA 11, HBD 1, PSA 163.84, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCOCC4)cc3)ncc2F)c1
InChIKey: OIKGMLUHROQSOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.67, ALogP 4.96, HBA 9, HBD 3, PSA 100.64, QED 0.18
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2ccccc2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C2CCC2)cc1
InChIKey: HMCIUNLYHJKMCX-AWCRTANDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 727.69, ALogP 3.93, HBA 7, HBD 4, PSA 166.49, QED 0.14
Compound (SMILES): CC[C@@H](C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: ASUNJYYQHDCQSW-LLVKDONJSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GUQWKAAPVZSUBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate incubated for 10 mins by Ellman's reagent based COX-1/COX-2 ELISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.54, ALogP 3.39, HBA 6, HBD 1, PSA 98.29, QED 0.6
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1CC(=O)Nc1cc(C)ccc1F
InChIKey: AEMJOLBEOYJTRV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 445.5, ALogP 4.13, HBA 6, HBD 2, PSA 95.06, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]1CSSCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: WMKAHBUDLDCPEL-SHWSQLPNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 2492.96
Compound (SMILES): CCOC(=O)C(C)(C)Oc1cccc(/C=C/[N+](=O)[O-])c1
InChIKey: RMFJHXUTFVYCAQ-CMDGGOBGSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.29, ALogP 2.65, HBA 5, HBD 0, PSA 78.67, QED 0.45
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCn1cc(CNCc2cn(CCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: QOXJTXGLPUKWGZ-ACHIHNKUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 649.84, ALogP 2.12, HBA 13, HBD 5, PSA 156.43, QED 0.09
Compound (SMILES): Cc1n[nH]c2ccnc(NC(C)C)c12
InChIKey: INXSHVZTUHSSAC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 190.25, ALogP 2.09, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)c([N+](=O)[O-])c3c1[C@H](C2)N(C)CC3
InChIKey: GHNKQXUBBRYYOC-AWEZNQCLSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of sclerostin in human embryonic cells assessed as restoration of Wnt signaling by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.43, ALogP 3.38, HBA 7, HBD 0, PSA 83.3, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1
InChIKey: PWUOLJLDIZJJPB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cccc(COc3ccc(OC4CCNCC4)cc3)c2)ccc1O.Cl
InChIKey: OMNYLUWZVXEKJK-WXIWBVQFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.56, ALogP 4.76, HBA 6, HBD 3, PSA 89.05, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: ANHSTOBLNKFYKO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 10870 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.73, ALogP 4.03, HBA 4, HBD 2, PSA 80.05, QED 0.76
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N1)C(=O)O
InChIKey: DYVWVNCGFIBINN-UVWIYOFSSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to human RANKL by surface plasmon resonance analysis
Measurement: Kd = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1698.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cncnc1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIKey: DFKSWVKYZQQDRC-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 697.06, ALogP 3.35, HBA 7, HBD 4, PSA 159.25, QED 0.15
Compound (SMILES): Cn1ccc(Nc2nccc(-c3ccc4c(c3)C(=O)N(C(CO)c3cccc(Cl)c3)C4)n2)n1
InChIKey: ZGCSOBRQZZQKCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 460.93, ALogP 3.96, HBA 7, HBD 2, PSA 96.17, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cc[nH]n1)CCO2
InChIKey: HSQHJTCGHCOOOM-DOPJRALCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 526.52, ALogP 3.98, HBA 7, HBD 2, PSA 113.1, QED 0.48
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: SLKUJWQAPDXITQ-YSPDAVJQSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 2584.96
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3cccc(-c4ccccc4)c3)S2(=O)=O)C1
InChIKey: VQSFZGFBWTZLKS-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.28, HBA 4, HBD 0, PSA 67.65, QED 0.78
Compound (SMILES): O=C([O-])[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](OCCNS(=O)(=O)[O-])O[C@@H]2COS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: HXWCGMVJUYWNLA-GOXHPXGISA-I
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) using biotin-heparan sulfate-Eu cryptate as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3012 nM (pChEMBL 5.519999980926514)
Descriptors: MW 879.78, ALogP -9.44, HBA 22, HBD 14, PSA 476.86, QED 0.04
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3ccncc3)csc12
InChIKey: QRFXNAUXPVUYQP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.35, ALogP 4.08, HBA 8, HBD 2, PSA 111.61, QED 0.4
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)C(=O)N2CCNCC2CO3)nc1NC1CCOCC1
InChIKey: HIYVIQISYHMTOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly (Glu, Tyr) as substrate after 60 mins by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.56, ALogP 1.28, HBA 9, HBD 4, PSA 143.73, QED 0.48
Compound (SMILES): C#CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: CSRNEPFYKMVSPV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin)
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.28, ALogP 1.74, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): COCCCNc1nc(Nc2ccc(OC)cc2)c2cnn(C)c2n1
InChIKey: WLQSEEOOIDJGOQ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 342.4, ALogP 2.56, HBA 8, HBD 2, PSA 86.12, QED 0.61
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5nc6ccccc6s5)cc4)c12)CCC3
InChIKey: NIZNTYUQALXNEG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.53, ALogP 4.28, HBA 7, HBD 2, PSA 98.72, QED 0.43
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccc2o1
InChIKey: IYWSOTKOLZURCA-LOCPCMAASA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.29, ALogP 0.41, HBA 5, HBD 2, PSA 96.77, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1
InChIKey: IXPRRJIADDTLEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 97.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 392.84, ALogP 5.34, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): COc1cc(OC)c2nnc3c(c(-c4ccnc(C)c4)nn3C)c2c1
InChIKey: PJTWMFJUPLYADV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 335.37, ALogP 2.9, HBA 7, HBD 0, PSA 74.95, QED 0.57
Compound (SMILES): CCOC(=O)CNc1c(-c2ccco2)nc2ccc(C(=O)OC)cn12
InChIKey: HFZOCGYNGNCMJO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 343.34, ALogP 2.36, HBA 8, HBD 1, PSA 95.07, QED 0.69
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: FFEPHCHAWQYJQR-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of beta-catenin (unknown origin)/BCL9 (unknown origin) protein-protein interaction assessed as inhibition constant by AlphaScreen assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 623.66, ALogP 5.21, HBA 8, HBD 4, PSA 126.08, QED 0.18
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1O
InChIKey: NWXCBVFDQSJWIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 subtype C recombinant integrase strand transfer activity preincubated for 45 mins with double-stranded biotinylated donor DNA followed by addition of double stranded FITC-labelled target DNA and measured after 60 mins relative to control
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 324.29, ALogP 1.57, HBA 5, HBD 3, PSA 108.64, QED 0.49
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2CCC(F)(F)[C@@H]21
InChIKey: VGNRLIUKCSHVAX-FUHIMQAGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP695 assessed as reduction in amyloidbeta 40 level incubated for 18 to 20 hrs by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.4, ALogP 3.32, HBA 6, HBD 2, PSA 113.39, QED 0.78
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1cc(F)ccc1Cl
InChIKey: OEHXDMPLNWXDFJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 356.78, ALogP 4.71, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OOMBFNDWQIGHEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1
InChIKey: YVSAGWUPSLHVLA-PXNMLYILSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.3, ALogP 4.68, HBA 5, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5sccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl
InChIKey: XHVNSQNQZGAFGQ-ZWKOTPCHSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.06, ALogP 4.73, HBA 8, HBD 1, PSA 96.94, QED 0.5
Compound (SMILES): COc1cc2c(cc1Cl)cc(C(=O)NC(CN)c1ccc(C(=O)O)cc1)n2C
InChIKey: DHWYTTBKYYASIA-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 401.85, ALogP 2.97, HBA 5, HBD 3, PSA 106.58, QED 0.59
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AOGIAVUDBQEOEY-CYBMUJFWSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.48, ALogP 2.41, HBA 9, HBD 3, PSA 162.97, QED 0.29
Compound (SMILES): C#Cc1cccc(NC(=O)c2cccc(Oc3cc(CN)cc(C(F)(F)F)n3)c2)c1.Cl
InChIKey: MSDHRYPFSZCQEP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 411.38, ALogP 4.59, HBA 4, HBD 2, PSA 77.24, QED 0.6
Compound (SMILES): Cl.Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCCOc2cccc(OCCCC(=O)O)c2)n1
InChIKey: GIJIXUSQXSCXQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolate as substrate in presence of NADPH by UV-vis spectrophotometry analysis
Measurement: Ki = 21.72 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.96, ALogP 4.61, HBA 7, HBD 3, PSA 133.58, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: BVHVFRDCKXHPCS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 435.94, ALogP 5.89, HBA 4, HBD 2, PSA 67.16, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ROVULHSXPAAGRB-IXKZDAGASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1073.31
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: JJICHOVZOJORFF-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 455.88, ALogP 3.33, HBA 8, HBD 2, PSA 136.08, QED 0.56
Compound (SMILES): NCCNc1ccc(N2C(=O)CN(C3CCCCC3)Cc3ccc(Cl)cc32)cc1
InChIKey: WZTGBTZLIFUZLM-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human PTHR1 expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.97, ALogP 4.52, HBA 4, HBD 2, PSA 61.6, QED 0.76
Compound (SMILES): Cn1cc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)ncc3c2)cn1
InChIKey: RGOQYMPJSKAKLW-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.37, ALogP 1.02, HBA 7, HBD 1, PSA 91.25, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(CCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIKey: YKIJLFCIZYZJJZ-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Activation of mushroom tyrosinase using L-tyrosine as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by ELISA
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 411.48, ALogP 5.15, HBA 4, HBD 0, PSA 47.78, QED 0.3
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCC3CCCC3)ccc12
InChIKey: CEAROQBCSSSFBI-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 330.38, ALogP 3.61, HBA 4, HBD 1, PSA 76.74, QED 0.85
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cnccn1)CCO2
InChIKey: AANWKMDSCBVLTD-ZOCIIQOWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.53, ALogP 4.05, HBA 8, HBD 1, PSA 110.2, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: WKKOVXPDHYKSKI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 374.82, ALogP 2.77, HBA 4, HBD 1, PSA 70.08, QED 0.87
Compound (SMILES): COc1ncnc2c1c1ccn(C)c1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CSTTVPYRVAYZIS-ORXWAGORSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP -0.46, HBA 9, HBD 3, PSA 114.79, QED 0.59
Compound (SMILES): O=C(CC1CCCCC1)Nc1nn2cccnc2c1-c1ccccc1
InChIKey: PMRYWWPMSHYSCZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 expressed in HEK293 cells by FLIPR based thallium influx assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 334.42, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)C(c1ccc(-c2cccc(Cl)c2)cc1)C1CCCC1
InChIKey: JBIVVUOBAHPSMQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 476.02, ALogP 7.25, HBA 2, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1CCC[C@H]1[C@](C#N)(c1ccccc1)C1CCN(CC2CN(c3ccc(C#N)cc3)C2)CC1
InChIKey: VJIXVSWXFJDMJM-JFHPUIQFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 496.66, ALogP 4.9, HBA 6, HBD 0, PSA 80.36, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)NCc1cccnc1N(C)Cc1ccccc1
InChIKey: YPJRMXOVRBZFLQ-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.68, HBA 4, HBD 2, PSA 71.25, QED 0.85
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1
InChIKey: LBVYWOXEMKKJMA-BQYQJAHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 331.38, ALogP 3.72, HBA 4, HBD 3, PSA 91.73, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1
InChIKey: PDLIJHFHGCXNOG-NRFANRHFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 492.58, ALogP 2.95, HBA 7, HBD 3, PSA 138.87, QED 0.39
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc(C)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DIORHFJJXLEXNB-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.6, ALogP 1.99, HBA 7, HBD 3, PSA 124.16, QED 0.49
Compound (SMILES): Cc1ccc(Sc2nn([C@H]3C[C@H](O)[C@H](COS(N)(=O)=O)O3)c3ncnc(N)c23)cc1
InChIKey: FOLVWTRUBGSTBX-RWMBFGLXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.52, ALogP 0.74, HBA 11, HBD 3, PSA 168.47, QED 0.48
Compound (SMILES): CN(C)C(=O)C(C)(O)C#Cc1cccc(-c2c[nH]c3cnc(N)nc23)c1
InChIKey: UVFRTCWEBTUKIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 1.4, HBA 5, HBD 3, PSA 108.13, QED 0.61
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCN=C21
InChIKey: JCHNUJLNFOMCKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3[nH]ncc3c2C[C@H]1C
InChIKey: ORHPBGPDQGRLKQ-KVMPIEMASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 425.48, ALogP 4.93, HBA 3, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C34CCC(c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5)(CC3)CC4)cc2)[nH]1)C(C)C
InChIKey: AUDPFJILBFBVDV-NPRYNKIYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.312 nM (pChEMBL 9.510000228881836)
Descriptors: MW 847.07, ALogP 8.1, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): O=C(CCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: QCLKADUVPRHWRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by spectrophotometry analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 546.13, ALogP 7.77, HBA 3, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): CCCCCCCCNc1[nH]c(=O)[nH]c(=O)c1N=O
InChIKey: YDRCUCXLWRJFJU-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 268.32, ALogP 2.23, HBA 5, HBD 3, PSA 107.18, QED 0.47
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)no2)C1
InChIKey: VBQNSOUPOJHGMR-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.3, ALogP 2.65, HBA 5, HBD 1, PSA 82.16, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1OC(F)(F)C(=O)N/N=C/c1ccccc1OC(F)(F)F
InChIKey: HWTGSBKAKAOBNQ-PGGKNCGUSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.74, ALogP 4.67, HBA 4, HBD 1, PSA 59.92, QED 0.42
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cc(Cl)ccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LYFMYYULEQNCIZ-QKDODKLFSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 794, ALogP 5.88, HBA 6, HBD 4, PSA 142.7, QED 0.11
Compound (SMILES): CC(C)(C)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1
InChIKey: RRNGYBIHFROIBV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 480.61, ALogP 6.06, HBA 5, HBD 2, PSA 80.04, QED 0.36
Compound (SMILES): CCN(C)C(=O)[C@H]1CC[C@H](c2ccc3nc(C)nc(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)c3c2)CC1
InChIKey: HFIGCWCLTSHBNF-BHIYHBOVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.61, ALogP 6.46, HBA 5, HBD 2, PSA 84.14, QED 0.37
Compound (SMILES): Cc1cccnc1N1CCC(c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)CC1
InChIKey: KPCPDTPBYLXHFD-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.39, ALogP 2.59, HBA 5, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): CC(C)(Nc1ccc2[nH]nc(-c3ccc(N4CCNCC4)nc3)c2c1)c1ccccc1
InChIKey: VHVIVUASFBWYAZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.54, ALogP 4.38, HBA 5, HBD 3, PSA 68.87, QED 0.45
Compound (SMILES): O=C(CCCCCCNCc1ccc(O)c2ncccc12)Nc1ccccc1
InChIKey: NTWWCSOOGZIOKF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.62, HBA 4, HBD 3, PSA 74.25, QED 0.45
Compound (SMILES): COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: PVTQCCFMFWASHK-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to human wild type partial length GAK (G13 to Y338 residues) expressed in bacterial expression system by KinomeScan method
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 392.38, ALogP 5.05, HBA 5, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: JOEVJWTXYHJISV-VUHONCBCSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP map linker-BIR2-BIR3 domain (124 to 356 residues) expressed in Escherichia coli BL21 using SMAC-1F incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 595.74, ALogP 3.31, HBA 5, HBD 4, PSA 133.63, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(OC(F)(F)F)ccc1O)c1cc(Br)ccc1O
InChIKey: HNNNOZOIFLCBOK-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.18, ALogP 3.56, HBA 5, HBD 3, PSA 95.86, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3scnc3c2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIKey: BPBUDVIJYFCWSO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of full length recombinant human FASN using acetyl-CoA/malonyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins in presence of NADPH
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 407.5, ALogP 2.77, HBA 5, HBD 1, PSA 73.74, QED 0.72
Compound (SMILES): CC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: AZROEFQJTPGYDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.35
Compound (SMILES): CNC(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIKey: GKEREJRLWZZFEX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.41, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3cn4c(n3)C(c3ccc(F)cc3C)CCC4)cc12
InChIKey: UWBHYFPDKTVLBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 400.46, ALogP 5.28, HBA 4, HBD 1, PSA 66.63, QED 0.51
Compound (SMILES): CCCCOS(=O)(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: QYGCADKYWFBYQC-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/WSN/1933(H1N1)) neuraminidase using MUNANA as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by fluorometric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 418.56, ALogP 1.35, HBA 6, HBD 4, PSA 143.6, QED 0.17