lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnc2c(=O)[nH]c(N)nc2n1)C(=O)O
InChIKey: MHYPVWJJBIITGJ-LURJTMIESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of recombinant human ALR2 using D,L-glyceraldehyde and NADPH as substrate preincubated for 3 mins followed by substrate addition and measured for 3 mins by spectrophotometric analysis
Measurement: IC50 = 83400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 306.28, ALogP -0.87, HBA 7, HBD 4, PSA 163.95, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: WWJKKCHDUVOAOP-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1225.52
Compound (SMILES): c1ccc2c(c1)OCO2
InChIKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in human HEK293 cells mediated mitoxantrone efflux assessed as intracellular mitoxantrone level and measured after 30 mins by FACSflow cytometry analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 122.12, ALogP 1.42, HBA 2, HBD 0, PSA 18.46, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWMIGKGSYRTUHQ-DMETYHBNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1329.63
Compound (SMILES): Nc1ncc(-c2ccc(C(=O)O)cc2)cc1-c1ccc(F)cc1
InChIKey: XGTIBSVSXRGZAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 308.31, ALogP 3.84, HBA 3, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(Cl)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: NTISWKDMSLDNQU-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.49, ALogP 6.71, HBA 4, HBD 1, PSA 47.94, QED 0.41
Compound (SMILES): CC1CCCN(CCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)C1
InChIKey: SSEQRAVSHBBQRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2c(C)cccc2-c2nnn[nH]2)cc1
InChIKey: XTMGXPCNMGCNIB-LJQANCHMSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 452.56, ALogP 6.35, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1OCC1CCCCC1
InChIKey: OYBRWTJDDPPHCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin) by alphascreen assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 355.49, ALogP 3.41, HBA 6, HBD 2, PSA 77.99, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3)s2)cc1
InChIKey: UEVKJYBSYSNIQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: ZYNSPVDHQWDCDI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 453.51, ALogP 5.56, HBA 4, HBD 1, PSA 57.61, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)NC1CCOCC1)C1CCCC1
InChIKey: KNHAAAJNQIHUDY-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.34, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CC(C3CCCCC3=O)C2=O)cc1
InChIKey: KYKULIADGHPMDB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 350.4, ALogP 0.97, HBA 5, HBD 1, PSA 114.61, QED 0.82
Compound (SMILES): Oc1ccc(/N=N/c2ccccc2)c2cccnc12
InChIKey: NZQIIFNACVSQRR-ISLYRVAYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1ccc2c(c1)CCn1c-2cc(OCc2ncccc2F)nc1=O
InChIKey: KHKZSYUBQXTNKR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.35, ALogP 2.59, HBA 6, HBD 0, PSA 66.24, QED 0.72
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(S(N)(=O)=O)c2)sc2nc3ccccc3n12
InChIKey: LNLJFGRILDCQEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: PAQULTPIKMYIGM-UNOMPAQXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 2461 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.37, ALogP 3.29, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): COc1ccncc1-c1ccc2cnn(-c3ccnc(N4CCOCC4)c3)c2c1
InChIKey: JBEFOEVPCXACOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.44, ALogP 3.33, HBA 7, HBD 0, PSA 65.3, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(O)cc1)C(N)=O
InChIKey: OTJOBCMTWIFWOC-UFYCRDLUSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 532.65, ALogP -1.23, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)cc1
InChIKey: GTBVEXGIMBFCEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 744.1 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.42, ALogP 2.5, HBA 7, HBD 1, PSA 116.15, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: ZBTKUCKWUZDEHZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 589.61, ALogP 5.57, HBA 5, HBD 2, PSA 99.6, QED 0.38
Compound (SMILES): c1cc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2c(N2CCCCC2)n1
InChIKey: FZEFDGCWRNKUHS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 491.64, ALogP 6.14, HBA 5, HBD 2, PSA 76.73, QED 0.31
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4cccc(NC(=O)CCl)c4)n[nH]c3c2)c1
InChIKey: RGTPQWZZUGUUOY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 464.91, ALogP 4.68, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): Cc1ccc(-c2cn(C)c(=O)c3[nH]c(C(=O)NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc23)cc1
InChIKey: PUVZCXWHNDJBCX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 505.58, ALogP 4.61, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(-n2cccn2)n1
InChIKey: MLFYWPAMXKECJA-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.46, ALogP 2.48, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(C(F)(F)F)c4)c3)ccc12
InChIKey: HUFOBMZPSQAJRA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 384.36, ALogP 4.04, HBA 4, HBD 2, PSA 76.7, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OYHLDSHLDVTDMB-MUGJNUQGSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35240
Assay: Modulation of rat ASIC3 expressed in Xenopus laevis oocytes at -70 mV holding potential by two-electrode voltage clamp method
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.69, ALogP -1.87, HBA 7, HBD 10, PSA 265.63, QED 0.06
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: NACJXPBPXDVAEF-XRCHNQPISA-N
Target: Interleukin-1 receptor-associated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y616
Assay: Inhibition of kinase tracer 236 binding to recombinant human full-length GST-tagged IRAK3 expressed in insect cells by Lanthascreen Eu kinase binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 873.02, ALogP 2.18, HBA 15, HBD 4, PSA 218.14, QED 0.09
Compound (SMILES): CC1(c2onc(-c3onc4c3CCc3cc(CN5CC(C(=O)O)C5)ccc3-4)c2C(F)(F)F)CC1
InChIKey: PWUVGQMWKBLQKR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.45, ALogP 4.68, HBA 6, HBD 1, PSA 92.6, QED 0.58
Compound (SMILES): CN(C)CCCNC(=O)CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: KBOFBNLZWGMLHR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.58, ALogP 3.17, HBA 10, HBD 1, PSA 140.7, QED 0.12
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2nc(C)nc2n1
InChIKey: FHNNVDXNLOGZGH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 395.53, ALogP 3.7, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)ccnc5[nH]4)c3n2)c1
InChIKey: HGCUJVRYFCOGNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.96, HBA 7, HBD 2, PSA 108.5, QED 0.45
Compound (SMILES): CN1CCN(Cc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl.Cl
InChIKey: FOXQGLIMYUTPFQ-NTDCDQSISA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 442.6, ALogP 4.87, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
InChIKey: MTTICWAYROVIKZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 671.21, ALogP 7.54, HBA 8, HBD 3, PSA 111.3, QED 0.13
Compound (SMILES): Cc1nc2ccc(-c3cc(F)c4nc(C5CCNCC5)sc4c3)cc2o1
InChIKey: PYNBBVBQRJHREH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 367.45, ALogP 5.02, HBA 5, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](N)CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(C(F)(F)F)cc23)C1=O
InChIKey: VLRDSZCQUGDLOB-RNJTYBCJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 in human PBMC measured after 30 mins by Microscintillation counting analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 450.47, ALogP 2.05, HBA 6, HBD 3, PSA 113.24, QED 0.66
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: JJCQJVNYQIBWFY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.43, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: JZDXGDIYKDOSQY-DZKVJBEISA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2260.69
Compound (SMILES): CN(CCc1ccccc1)c1nc(-c2ncc(C3CC3)[nH]2)cc(N2CCOCC2)n1
InChIKey: BKXZGTGIELCGMW-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 404.52, ALogP 3.26, HBA 6, HBD 1, PSA 70.17, QED 0.65
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCCCNC(=O)C1CCCCNC(=O)CCN2C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc3c[nH]cn3)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(N)=O)CSC3CC(=O)N(CCC(=O)N1)C3=O)C2=O
InChIKey: WLHDTFYAHRSEIU-UIBOBZCFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 5039.77
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)C(c3ccc(Cl)cc3)N2)c1O
InChIKey: VGDCZUAPSONWSZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.32, ALogP 3.52, HBA 6, HBD 3, PSA 107.86, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@H](NCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YVIWVBIKSGCPNJ-RERAUARKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.7
Compound (SMILES): N#Cc1cc(C(=O)N2CCc3ccccc32)cc(C#N)c1O
InChIKey: REVSZQNBTNQVEC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 289.29, ALogP 2.34, HBA 4, HBD 1, PSA 88.12, QED 0.87
Compound (SMILES): O=C(CCN1CCC2c3ccccc3NC2C1)Nc1ccc(/C=C2\CCn3c2nc2ccccc2c3=O)cc1
InChIKey: ARMJZDJUAIIGAI-ZBJSNUHESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE by Ellman's method
Measurement: IC50 = 9.75 nM (pChEMBL 8.010000228881836)
Descriptors: MW 517.63, ALogP 4.95, HBA 6, HBD 2, PSA 79.26, QED 0.39
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@@]4(CCCN4C(=O)C4CC4)C(=O)N5)ncnc3n2C)cn1
InChIKey: YTVZJQCTBUIDMC-SANMLTNESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 480.53, ALogP 2.98, HBA 8, HBD 1, PSA 118.79, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)C1CCCc2ccccc21.O=C(O)C(F)(F)F
InChIKey: REAOYPSGPRSXTC-IMFLJNHTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 567.76, ALogP 4.28, HBA 5, HBD 4, PSA 131.46, QED 0.28
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCC#Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: ZTXXJDLWWAKLLK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 656.68, ALogP 1.76, HBA 11, HBD 3, PSA 185.99, QED 0.16
Compound (SMILES): O=C(Nc1ccc(N2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)cc1)c1ccccn1
InChIKey: CXQVAVZDFUGKNI-NLKGSNSHSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.39, ALogP 2.65, HBA 4, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1Nc1cc2c(cn1)N(C)C(=O)c1ccccc1N2C
InChIKey: CBWCJYFVVHOTAZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 554.7, ALogP 5.28, HBA 7, HBD 1, PSA 81.25, QED 0.44
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(C3CC3)n2)CC1
InChIKey: SZIMQJITBSGPDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 392.55, ALogP 3.01, HBA 6, HBD 0, PSA 48.39, QED 0.78
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(C2CC2)c(F)c1
InChIKey: ANYSBBRPHMOGCR-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 355.37, ALogP 1.78, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): COc1ccc(-c2cnc3c4ncccc4nn3c2)cc1
InChIKey: JRZBIXAPMAWODK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.3, ALogP 2.95, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)nc45)nc23)CC1
InChIKey: BLRZRTTYTOVFAF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 426.49, ALogP 2.29, HBA 8, HBD 3, PSA 128.53, QED 0.4
Compound (SMILES): Cc1cc(N)ncc1-c1nc(Oc2ccc(C(=O)N(C)C)cc2)nc(N2CCOCC2)n1
InChIKey: IXXSWTDHHKIXLK-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 2.15, HBA 9, HBD 1, PSA 119.59, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(F)cc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: GIIQJQXIDJSXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 450.53, ALogP 5.6, HBA 3, HBD 1, PSA 51.1, QED 0.51
Compound (SMILES): CCN(CC)c1cc(C)c2cc(N(C)C(=O)/C=C/c3ccco3)ccc2n1
InChIKey: ZBUHKLKEVAEMGM-ZRDIBKRKSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 17840 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 4.66, HBA 4, HBD 0, PSA 49.58, QED 0.6
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIKey: CKYTWLMASLDNBK-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 410.83, ALogP 2.95, HBA 5, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)NCc1ccccc1Cl
InChIKey: VUGZZPSHDUUUGJ-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 719.29, ALogP 3.85, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): O=C(Cc1cccc(F)c1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: MFZIKBQATZKNJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.45, ALogP 2.73, HBA 6, HBD 2, PSA 84.19, QED 0.36
Compound (SMILES): CCCCC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OORMCHUAEAWOFC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 311.38, ALogP 3.86, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: YLNCGECITFTQJJ-ZGAFKIMGSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 3263.89
Compound (SMILES): CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
InChIKey: ZNBIDBZCIOXZIT-DHKWPOFJSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.61, ALogP 5.99, HBA 4, HBD 2, PSA 52.93, QED 0.37
Compound (SMILES): CCN(CC)Cc1ccc(Cn2c(=O)c(OCc3ccc(C(=O)NO)cc3)c(-c3ccccc3)c3ccccc32)cc1
InChIKey: DDBRHLGFUOFBFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 561.68, ALogP 6.26, HBA 6, HBD 2, PSA 83.8, QED 0.15
Compound (SMILES): O=C(c1ccccc1)N1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CEHLZWQQNGVVIG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 482.6, ALogP 4.7, HBA 3, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): CC(C(=O)N[C@@H](C)c1ccc(Cl)c(F)c1)n1nc2ncccn2c1=O
InChIKey: YITOIFIMSCSPAE-RGURZIINSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@H](C(=O)O)C2)cc1
InChIKey: PCXMPDYZYREYPV-UOFFNIIQSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 38570 nM (pChEMBL 4.409999847412109)
Descriptors: MW 533.62, ALogP 5.38, HBA 7, HBD 1, PSA 86.69, QED 0.31
Compound (SMILES): CC1CCN(c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)CC1
InChIKey: CQWGZOFFRMGEOZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 310.36, ALogP 2.68, HBA 5, HBD 1, PSA 82.15, QED 0.94
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2cn(CCN3CCOC3=O)nc2c1
InChIKey: LYJSWTWLSPWSOE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.85, ALogP 3.07, HBA 5, HBD 1, PSA 76.46, QED 0.69
Compound (SMILES): CCC[C@@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIKey: ZVGRJZNOZHYTFO-MRXNPFEDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 564.67, ALogP 3.69, HBA 12, HBD 1, PSA 154.74, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-n2nccn2)nc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: VULJMQFOVWXGLK-VXKWHMMOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 1733 nM (pChEMBL 5.760000228881836)
Descriptors: MW 530.03, ALogP 5.09, HBA 7, HBD 1, PSA 88.41, QED 0.37
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: FJLSVPKDQYFPRZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.53, ALogP 6.04, HBA 4, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): COc1ccc(CNC(=O)CCl)c2c1C(=O)C(O)(O)C2=O
InChIKey: NSDKREDPVCOGGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.69, ALogP -0.39, HBA 6, HBD 3, PSA 112.93, QED 0.4
Compound (SMILES): CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIKey: LKEXPVMSHBWSQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 345.43, ALogP 2.01, HBA 6, HBD 2, PSA 84.19, QED 0.69
Compound (SMILES): N#Cc1cccc(Oc2ccc(Nc3ncnc4cc(OCCCN5CCOCC5)c(NC(=O)c5cc([N+](=O)[O-])ccc5F)cc34)cc2Cl)c1
InChIKey: NESHQVCFRMHBDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 698.11, ALogP 7.09, HBA 11, HBD 2, PSA 164.77, QED 0.08
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIKey: LHXPWOYQRNXOAU-TXINQBHHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS/IFN-gamma induced NO-dependent iNOS activity in mouse RAW 264.7 cells incubated for 16 hrs by Griess reagent based assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 554.59, ALogP 2.56, HBA 11, HBD 3, PSA 191.73, QED 0.07
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C(C)(C)C)c6)cc45)cc23)CC1
InChIKey: WCZIQPXKHUMUTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.62, ALogP 4.3, HBA 7, HBD 3, PSA 118.72, QED 0.33
Compound (SMILES): O=C(Cn1cnc2c(Cl)ncnc21)c1ccc(Cl)cc1
InChIKey: RRIRJKXNTPRPTC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 3.02, HBA 5, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): O=C(O)c1cc2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2s1
InChIKey: HOFDMQIKSHQHNN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 575.49, ALogP 7.96, HBA 6, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): C=C[C@H]1[C@@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2
InChIKey: IZGRHSRWTILCID-JRPNMDOOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 242.32, ALogP 1.85, HBA 2, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3N)CC2)cc1
InChIKey: KEZVVOIPHBUSPV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 3.83, HBA 4, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2cccs2)n1
InChIKey: KFDVTNUPRALPHQ-RNIPGJKVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 423.5, ALogP 2.97, HBA 7, HBD 3, PSA 97.4, QED 0.58
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(CCCN(C)C)CC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: MPUZHXLKCBEGNC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.64, ALogP 2.12, HBA 9, HBD 2, PSA 98.63, QED 0.6
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4cnc(N5CCC6(CCCN6)C5)c(C)c4)ccn23)c2ccccc2n1
InChIKey: IPEFWZSKBRMPLL-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.61, ALogP 5.56, HBA 6, HBD 1, PSA 58.35, QED 0.37
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCC1CCCCC1
InChIKey: YXTDDPFFMIAOBD-DITSJAMCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 549.84, ALogP 9.28, HBA 3, HBD 2, PSA 58.56, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CNC(=O)CCNC(=O)CCNC(=O)CC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: UXQPIWICIRYJEP-ZQSRHCQJSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Displacement of fluorescent pTyr from recombinant His6-tagged human STAT3 (codons 127-711) expressed in Escherichia coli BL21 Rosetta after 45 mins by competitive fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2225.49
Compound (SMILES): COC(=O)C(Cc1cccc(O)c1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: MOQFTXYOFWPWEA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.68
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: LDPQIPRGIMBNLE-KCHLEUMXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.7, ALogP 3.56, HBA 8, HBD 3, PSA 152.52, QED 0.17
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1coc2cc(Br)ccc2c1=O
InChIKey: SWALMABHEZMNIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 6 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 441.33, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): CCc1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: RCDNQEHKDVYJAB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 190.2, ALogP 1.59, HBA 3, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): C[Si](C)(CN1C[C@H]2CNC[C@H]2C1)c1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl
InChIKey: GEFXZEXYHRCZCG-GKRNLYOHSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 512.77