lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1
InChIKey: YKUZPPLSIAFQNK-CMDGGOBGSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): O=c1[nH]c2ccc(-c3cccc(P(=O)(O)O)c3)cc2[nH]c1=O
InChIKey: CIJYDEOKXVCADS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13003
Assay: Binding affinity to GluK3 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.23, ALogP 0.69, HBA 3, HBD 4, PSA 123.25, QED 0.41
Compound (SMILES): COc1cc(-c2noc(-c3cc(Cl)ccc3-n3cncn3)n2)cc(F)c1OC
InChIKey: YTOASTSIZJGUOZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.79, ALogP 3.79, HBA 8, HBD 0, PSA 88.09, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(Nc2ncccc2-c2ncnc(Nc3ccc(N4CCC(O)CC4)cc3)n2)c1Cl
InChIKey: ZNIOWBWPMQECHE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 6.05 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.47, ALogP 5.71, HBA 10, HBD 3, PSA 117.55, QED 0.24
Compound (SMILES): O=c1n(CC2CCC(CN3CCN(c4cccc(Cl)c4)CC3)CC2)nc2ccccn12
InChIKey: OBWAPGCVMFPQBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length 5HT6R expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 4581 nM (pChEMBL 5.340000152587891)
Descriptors: MW 439.99, ALogP 3.78, HBA 6, HBD 0, PSA 45.78, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCNCC1
InChIKey: UMAXVLXCXUDIDV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells measured at 24 hrs
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.52, ALogP 1.16, HBA 5, HBD 3, PSA 86.36, QED 0.66
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H]5OC[C@]4(COP(=O)(O)O[C@@H]2C3)O[C@H]5n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: IVEWCWFCZMXCNM-UKUZLCGXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 670.43, ALogP -0.9, HBA 19, HBD 5, PSA 298.42, QED 0.16
Compound (SMILES): NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1)CP(=O)(O)c1ccc(Br)cc1
InChIKey: PTUCPHGSAFOJAU-TWRBBEJXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human MMP-7 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 818.01, ALogP 4.36, HBA 8, HBD 6, PSA 239.22, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: NOBVBYDJFSMLOT-XLZYXGENSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of mouse recombinant PD-1/PD-L1 interaction preincubated with compound for 2 hrs followed by PD-1 protein addition and measured after 1.5 hrs by by inhibitor screening ELISA assay pair kit method
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1640.78
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: IEFMRNLTUCWGOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 = 81980 nM (pChEMBL 4.090000152587891)
Descriptors: MW 461.63, ALogP 4.04, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CNCC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MNRSVIIRRAFASZ-YFPVXSAQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human C-terminal domain DNMT1 catalytic domain (351 to 1600 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIL cells assessed as inhibition of methylated dI-dC formation using 25 ug/ml poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 634.65, ALogP -3.2, HBA 18, HBD 9, PSA 305.26, QED 0.09
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cn(CCNC(=O)C(Cc2ccccc2)C(=O)NO)nn1
InChIKey: OYYCBBBOWFXFHX-UHFFFAOYSA-N
Target: Collagenase ColQ1 (SINGLE PROTEIN), Bacillus cereus
UniProt: B9J3S4
Assay: Inhibition of Bacillus cereus ATCC 14579 collagenase unit of ColQ1 assessed as inhibition constant incubated for 144 seconds by FRET based assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 466.5, ALogP 1.3, HBA 8, HBD 4, PSA 147.47, QED 0.19
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: AKFQMBJQZZAKNP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 transfected in human HEK293T cells assessed as inhibition constant in presence of (+)-pentazocine by radioligand competition binding assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 496.5, ALogP 5.44, HBA 4, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CC(O)CSc1nc(NCc2ccc(-n3cccn3)cc2)c2n[nH]c(C(C)C)c2n1
InChIKey: WXFNPYZGKHGERJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of GST-tagged human CDK12/Cyclin K expressed in Sf9 cells using RBER-IRStide peptide as substrate in presence of ATP and [gamma33-P] ATP by radioisotope filter binding assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 423.55, ALogP 3.75, HBA 8, HBD 3, PSA 104.54, QED 0.29
Compound (SMILES): [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIKey: BYPMJBXPNZMNQD-WHCYFCLHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from recombinant human 5-HT2B receptor measured after 60 mins by scintillation counting analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.93, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=C(NC1CCN(C(=O)C2CCOCC2)CC1)NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2
InChIKey: FZXSDMYEPKMPLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using Arachidonic acid as substrate incubated for 5 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.06, ALogP 4.28, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccccn2)CC(O)=C1Sc1ccccc1Cl
InChIKey: HAKBTZJRYAPJAQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of LDHB (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.89, ALogP 5.49, HBA 5, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21
InChIKey: LXHMLZUEZVWXML-ZFIFVKQDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Antagonist activity at N-terminal His-tagged cIAP2-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 635.69, ALogP 1.11, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(Cl)nc(Br)c3)ccc21
InChIKey: ILZSFWFTBWCREC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.71, ALogP 2.89, HBA 5, HBD 2, PSA 107.08, QED 0.61
Compound (SMILES): C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2cc(F)cc(NC(=O)N3CCN(C)CC3)c2)CC1
InChIKey: ZGUISYSWQQIAHK-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 531.68, ALogP 4.85, HBA 4, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): N[C@@H]1COCC12CCN(c1cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: SIKKESBUGBWVRF-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PTPN11 Enzymatic Assay: Recombinant full-length wild-type and E76K mutant human PTPN11 proteins were cloned, expressed (E. coli system), and isolated via a two-step purification of Ni affinity followed by S75 size exclusion chromatography.Phosphatase activity of full length wild-type PTPN11(PTPN11-WT) or PTPN11-E76K mutant enzyme was measured using the fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate (DiFMUP; Molecular Probes) as the substrate. Enzyme (250 pM) was incubated with or without increasing concentrations of compounds in assay buffer (62.5 mM HEPES, 125 mM NaCl, 1 mM EDTA, 1.25 mM TECP, 0.1% BSA) for 30 min at room temperature. Reaction was initiated by addition of DiFMUP (50 μM) at room temperature in 384-well black plate with a final reaction volume of 20 uL in assay buffer. After 1 hour, DiFMUP fluorescence signal was measured (Ex: 340/Em: 460) using Envision plate reader. Dose-response curves were analyzed using IC50 regression curve fitting (GeneData Screener). Curves were normalized to a high controls without inhibitor, and low controls without enzyme. Results are given below in Table 1. Other compounds disclosed herein are expected to have activity similar to the results below, showing activity as PTPN11 inhibitors.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.32, ALogP 3.27, HBA 6, HBD 2, PSA 92.95, QED 0.66
Compound (SMILES): O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)CC4)n2n1)C1CC1
InChIKey: IBRBLXZHXVFSPN-KRWDZBQOSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 457.53, ALogP 4, HBA 5, HBD 1, PSA 79.6, QED 0.75
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncc2OC)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: JQDANLPONAOSDC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.69, ALogP 5.04, HBA 10, HBD 2, PSA 109.67, QED 0.22
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1nccc(C)c1F
InChIKey: KORWPMHMESLCMI-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Determination of the % Inhibition for FXIa: FXIa inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Sturzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human FXIa (Enzyme Research Laboratories) was incubated at 25° C. with the fluorogenic substrate Z-Gly-Pro-Arg-AFC and 40 μM of the test compound (or alternatively at various concentrations of the test compound in order to determine IC50). Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 475.52, ALogP 3.06, HBA 7, HBD 1, PSA 91.04, QED 0.4
Compound (SMILES): CNCCCc1cc(C)cc(N)n1
InChIKey: MOHLCKRYTZYOGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 1469 nM (pChEMBL 5.829999923706055)
Descriptors: MW 179.27, ALogP 1.12, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CCN1CCN(C(=O)c2ccc3nc(-c4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)[nH]c3c2)CC1
InChIKey: XGKDTJAGVPINNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 488.59, ALogP 3.53, HBA 6, HBD 2, PSA 99.37, QED 0.39
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSc3nnc(nn3)SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZKFHMXVIVJCDFY-KHKKPXNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.04467 nM (pChEMBL 10.350000381469727)
Descriptors: MW 2135.45
Compound (SMILES): CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)n[nH]c3n2)CC1
InChIKey: AMADCPJVPLUGQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG ion channel incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.28, ALogP 3.64, HBA 5, HBD 2, PSA 83.72, QED 0.71
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: AYMIOSAGFUFSMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 64.85 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.54, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.43
Compound (SMILES): C#CCN(C)CCCOc1cc(NCc2ccc(/C=C/C(=O)NO)cc2)ccc1Cl
InChIKey: JWIRZQYHZOIRPQ-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (379 to 382 residues) using RHKKAc fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.93, ALogP 3.8, HBA 5, HBD 3, PSA 73.83, QED 0.17
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: RUZISCYMEUSGBU-HEEDHUMYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 extracted from baculovirus infected Insect cells using Ac-Lys-Tyr-Lys (acetyl)-AMC as substrate incubated for 24 hrs by fluorescence analysis
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 679.68, ALogP 4.68, HBA 11, HBD 3, PSA 173.74, QED 0.1
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1cc(Cl)ccc1N3
InChIKey: MGPYPYFNRVZVRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): NC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: DDHRRRBBKQJRMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human full length 5HT7BR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 22820 nM (pChEMBL 4.639999866485596)
Descriptors: MW 239.71, ALogP 1.54, HBA 2, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O
InChIKey: AEQWUSSTTYLLFR-QQKQFIJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes incubated for 10 mins in the presence of NADPH by high performance liquid chromatography-tandem mass spectrometry
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 486.63, ALogP 4.38, HBA 6, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(Br)c1
InChIKey: MXNHOWULPTWEIK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.36, ALogP 3.72, HBA 5, HBD 0, PSA 41.37, QED 0.58
Compound (SMILES): CC(CN1CCCC2CCCNC21)OCC(=O)N1Nc2cc(O)ccc2C2COc3cc(O)ccc3C21
InChIKey: DIKAQBJCHZVUSN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human MCF7 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 508.62, ALogP 3.31, HBA 8, HBD 4, PSA 106.53, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIKey: QBFBUPPMGQDWQW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.49, ALogP 4.14, HBA 5, HBD 2, PSA 57.26, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)c(OC[C@@H](N)CC(C)C)c(Cl)c2)ccn1
InChIKey: AKUJIVTZSHCXRK-HNNXBMFYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.86, ALogP 4.25, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)N(C1CCOCC1)CC(=O)N2C
InChIKey: MZQKKBHRPQCGSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma by ADP-Glo assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.44, ALogP 1.53, HBA 9, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(F)cc1
InChIKey: BCNMJLRKWYKBBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-alpha-1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.58, ALogP 6.07, HBA 6, HBD 4, PSA 104.1, QED 0.18
Compound (SMILES): COc1ccc(CNC(=O)c2cc(F)ccc2N2CCOCC2)cc1/C=C/C(=O)NO
InChIKey: ICQRPCMAJHVDPX-XVNBXDOJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using BOC-K(Ac)-AMC as substrate measured after 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 429.45, ALogP 2.12, HBA 6, HBD 3, PSA 100.13, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(NC[C@H]3COCCO3)cc2)c1OC
InChIKey: ITHVYCKTQCDGNM-ZNCSYKOHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 JH1 (unknown origin) using ULight -poly GT as substrate in presence of ATP incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.63, ALogP 3.02, HBA 10, HBD 5, PSA 164.83, QED 0.23
Compound (SMILES): O=C(Nc1nc2cccc(C3=CCN(C(=O)C4(F)CC4)C3)n2n1)C1CC1
InChIKey: BVMPVOWKKSXZPH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 using GGMEDIYFEFMGGKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 2873 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.37, ALogP 1.81, HBA 5, HBD 1, PSA 79.6, QED 0.91
Compound (SMILES): CCn1cncc1Cn1c(CN2CCC(c3cccc(OCc4ccc(F)cc4F)n3)CC2)nc2ccc(C(=O)O)cc21
InChIKey: IFXPEJAGKQFBER-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in PathHunter CHO-K1 GLP1R beta-arrestin-2 cell assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by pathHunter assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 586.64, ALogP 5.63, HBA 8, HBD 1, PSA 98.3, QED 0.23
Compound (SMILES): COC(=O)[C@H](CC(C)C)Nc1nc(Cl)nc(N[C@H]2CC[C@H](Nc3nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC)n3)CC2)n1
InChIKey: JRJMSGATOBMXAC-XSLAGTTESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Agonist activity at NPRC in wild type mouse mesenteric arteries assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 627.58, ALogP 4.2, HBA 14, HBD 4, PSA 178.06, QED 0.22
Compound (SMILES): Clc1ccccc1Cc1nnc(CCc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: OGBRZLZIMYQONO-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST1 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): Nc1nc(N)nc(NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)n1
InChIKey: CYVSYTNDELGUJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 425.37, ALogP 2.75, HBA 8, HBD 3, PSA 109.22, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCCC3CCNCC3)ccc21
InChIKey: BPIMLOAOSZMOIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate incubated for 1 hr by luciferin-based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.6, ALogP 3.27, HBA 4, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CCNS(=O)(=O)c1ccc(OCCNCC2COc3ccccc3O2)cc1.Cl
InChIKey: QPGIWEPLOILZSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.48, ALogP 1.79, HBA 6, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): C=CC(=O)Nc1nc(NC2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: JBMUWBUCVSKHLE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to human G9a (913 to 1193 residues) assessed as dissociation constant by isothermal titration calorimetry method
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.66, ALogP 3.91, HBA 8, HBD 2, PSA 91.85, QED 0.36
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCOC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: BKRXMWPXDQLCFW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 422.45, ALogP 2.66, HBA 8, HBD 2, PSA 120.26, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)COc1ccc(O)cc1
InChIKey: WXYVFLSKRTUFAE-VZVHPENPSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in ovalbumin expressing wild type HEK293S cells assessed as decrease in antigen-mediated IL-2 production increase in B3Z T cells pretreated with compound for 1 hr followed by washout and incubated with compound for overnight prior to B3Z T cell addition and measured after 24 hrs by sandwich ELISA assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 540.62, ALogP 1.37, HBA 8, HBD 6, PSA 176, QED 0.18
Compound (SMILES): Cc1ccc(O)c(Cl)c1-n1c(N)c(C(N)=O)c2nc3ccccc3nc21
InChIKey: XSNFPLSUBIEKQI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of full length Nano-luc fused EPHB3 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.8, ALogP 2.92, HBA 6, HBD 3, PSA 120.05, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: FHFQXWQTCMHWQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 430.51, ALogP 4.82, HBA 5, HBD 3, PSA 92.35, QED 0.52
Compound (SMILES): CC#Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C
InChIKey: VRECINGNBPANGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.39, ALogP 2.69, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): O=c1[nH]cc(CSc2ccc(C(F)F)cc2)[nH]c1=O
InChIKey: DLHGRKAZQBZUNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.29, ALogP 2.29, HBA 3, HBD 2, PSA 65.72, QED 0.67
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3c1ccccc1Cl
InChIKey: YGQHDZIFDFUZRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 300.76, ALogP 4.2, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: RSEVUFDNBHHQMG-UDCKCYQBSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 by FRET assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 600.12, ALogP 2.12, HBA 11, HBD 3, PSA 124.55, QED 0.39
Compound (SMILES): COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2c1
InChIKey: DMXKZVDCWGJXLG-VBHAUSMQSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human full length recombinant FLAG-tagged PRMT5 (2 to 637 residues) using histone H2A as substrate incubated for 20 mins in presence of [3H]-SAM by radioisotope-based filter assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 650.7, ALogP 1.17, HBA 13, HBD 9, PSA 254.88, QED 0.05
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-HLYSKSGUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING HAQ variant in mouse BMDC cells assessed as increase in mouse INF-beta production incubated for 5 hrs by ELISA
Measurement: EC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(Nc4ccc(C5CC5)nc4)c3Cl)CC2=O)CCO1
InChIKey: NRQARCCHBBGTDO-LCAJTWGOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 468, ALogP 4.9, HBA 5, HBD 3, PSA 90.34, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(C6CCOCC6)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: VVGBSNRZVJGQFL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 602.62, ALogP 5.29, HBA 8, HBD 1, PSA 103.93, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1coc2c(Cl)cccc12)B(O)O
InChIKey: LVRYKEGBEKKPBZ-INIZCTEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.6
Compound (SMILES): O=C(O)Cc1ccc(O)cc1Oc1ccccc1Cl
InChIKey: AMHXRNDEHCSZKC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.69, ALogP 3.47, HBA 3, HBD 2, PSA 66.76, QED 0.9
Compound (SMILES): COCC(=O)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(C)c3)c2)c(C)n1
InChIKey: DKYGJMWGBWWOMN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-tagged PDGFRbeta (unknown origin) (557 to 1106 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 396.41, ALogP 2.27, HBA 8, HBD 2, PSA 120.26, QED 0.66
Compound (SMILES): COCCC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: DQERLKUHEUIJOF-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta-5i subunit in human PBMC using Ac-ANW-luciferin substrate preincubated for 2 hrs followed by substrate addition and measured after 30 mins by luminometric analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 291.11
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(OC(F)F)nc4)CC3)cc2[nH]c1=O
InChIKey: QAYXPOVVNWSHEE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 6303 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.44, ALogP 2.8, HBA 6, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc(O)c(O)c1
InChIKey: GXOIDNQUVCIRHX-WQLSENKSSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.3, ALogP 2.04, HBA 5, HBD 4, PSA 93.95, QED 0.5
Compound (SMILES): COCCN(Cc1ccc(C(=O)NO)cc1)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: HUKCKPJZSKUEPW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.38, ALogP 2.2, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): [N-]=[N+]=NC(CCOc1ccc(S(N)(=O)=O)cc1)C1COc2ccccc2O1
InChIKey: PDRSXISLBNGOBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 658.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 390.42, ALogP 2.62, HBA 6, HBD 1, PSA 136.61, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1CCc2c(ccc3c2C(=O)C(=O)c2c(CO)coc2-3)C1(C)C
InChIKey: IIKBEPVPOUPRPM-HNNXBMFYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human HEK293 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 368.39, ALogP 2.97, HBA 6, HBD 1, PSA 93.81, QED 0.65
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(Cl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: QHCCYMQVQIXGMM-SLHDEKGNSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CSc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JUBMILSSQMNPKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 336.48, ALogP 2.39, HBA 4, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOCCOc1c(Cl)cccc1N3
InChIKey: YTWXNJUDCABXGZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) L858R/T790M mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 431.88, ALogP 3.84, HBA 8, HBD 1, PSA 83.96, QED 0.62
Compound (SMILES): COc1ccccc1NCCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: CSDBSZTUUSMSCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 418.51, ALogP 3.12, HBA 8, HBD 5, PSA 125.8, QED 0.25
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIKey: ASGMFNBUXDJWJJ-JLCFBVMHSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 527.45, ALogP 4.12, HBA 9, HBD 2, PSA 110.51, QED 0.4
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HICQRDPLMADMBD-RJVDFBNNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK2936E cells assessed as cAMP production in presence of IBMX by time resolved fluorescence assay
Measurement: EC50 = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 2111.46
Compound (SMILES): O=C(Cc1ncccn1)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: CVSVLKJLLAPSRC-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Determination of Beta5 Activity: Measurement of Beta5 inhibition is performed in 384 well format based on fluorescence intensity assay.Purified human constitutive proteasome (1.25 nM) and serial diluted compounds in DMSO (range of concentrations from 30 μM to 15 μM) or controls are incubated for 20 minutes at 25° C. in assay buffer containing 50 mM Tris pH 7.4, 0.03% SDS, 1 mM EDTA and 1% DMSO. The reaction is initiated by the addition of the fluorogenic peptide substrate, Suc-LLVY-AMC (Bachem 1-1395), at a concentration of 40 μM. After 60 minutes of incubation at 37° C., fluorescence intensity is measured at λex=350 nm and λem=450 nm with a fluorescence reader (Perkin Elmer Envision reader or equivalent).
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.13
Compound (SMILES): Cn1cc(-c2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ccn2)cn1
InChIKey: XOCLVVBZUKTGHF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 463.44, ALogP 4.44, HBA 6, HBD 2, PSA 98.14, QED 0.44
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: KGICPKKIUBLFER-VQTJNVASSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP-8 expressed in Escherichia coli BL21(DE3) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by susbstrate addition by photon-counter spectrophotometer analysis
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 483.52, ALogP 1.47, HBA 5, HBD 5, PSA 175.89, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(CCc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: QSBZUGMJVVHFGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 540.76, ALogP 5.78, HBA 6, HBD 1, PSA 80.47, QED 0.22
Compound (SMILES): Clc1ccc2c(c1)C1CC2CCCN1CCc1ccccc1
InChIKey: DNKOFAGMIMGCMM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 311.86, ALogP 5.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(O)c1ccc2noc(-c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: FGCSKRKOSIKUGT-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inhibition of [3H]-InsP6 phosphorylation measured after 180 mins by HPLC analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 315.33, ALogP 4.86, HBA 3, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): NC(=O)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZJDSHDUROJZOKV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from Dunkin-Hartley guinea pig brain membrane kappa opioid receptor incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 2, PSA 75.43, QED 0.88
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCC=CCC4)nc23)cc1Cl
InChIKey: WLCJNPFHCIGKND-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver Microsome using omeprazole as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.35, ALogP 7.38, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): N#CCCN(CCc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(-c2cssc2=S)cc1
InChIKey: GXKNLZFRRKFQCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 489.67, ALogP 4.45, HBA 7, HBD 1, PSA 104.26, QED 0.37
Compound (SMILES): Cc1nc(-c2cnc(NC3CCOCC3)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: MUDZWVCKAOGYGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 459.51, ALogP 3.32, HBA 9, HBD 2, PSA 119.84, QED 0.45
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4cccc(Br)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: RDBYFPGWORQRTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-Tyr-SRIF 14 from SST3 receptor (unknown origin) expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 2733 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.38, ALogP 5.2, HBA 4, HBD 2, PSA 75.18, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1ccc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: FQIILLCMQDMGGP-SCLBCKFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.45, ALogP 3, HBA 5, HBD 2, PSA 98.12, QED 0.85
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: LOMBGAMTXFPUEJ-CIHAWVRQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 595.08, ALogP 2.34, HBA 11, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3nc(C)nc3C)[C@H](C)C2)cn1
InChIKey: NCYGASZSBZTJJB-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by manual patch clamp method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 510.55, ALogP 2.96, HBA 10, HBD 0, PSA 102.16, QED 0.5
Compound (SMILES): C#CCNCc1ccc(-c2ccc(O)c(C(=O)O)c2)o1.N
InChIKey: MAERRSOCYPNKIO-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Non-competitive mixed inhibition of N-terminal His-tagged human recombinant glycolate oxidase expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition constant using varying concentration of glycolate as substrate measured every 60 sec for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: Ki = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 271.27, ALogP 2.07, HBA 4, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: NMMRTJBOGUWCEQ-HDCKLXEVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 3073.65
Compound (SMILES): C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
InChIKey: AWSRDDSRQUJMAJ-LCAJTWGOSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of PMX in Plasmodium falciparum 3D7 HA epitope
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.97, ALogP 4, HBA 5, HBD 3, PSA 118.31, QED 0.61