lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RRALFQLGJKZGBF-ZAGFFSAWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4067.52
Compound (SMILES): CCc1cc2ncc(CN3CC(Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: YEEMANFJIXWISV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 392.46, ALogP 1.54, HBA 6, HBD 3, PSA 103.01, QED 0.59
Compound (SMILES): C[C@H]1[C@@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: QPJYAXKFQRBVOU-JOYOIKCWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cn1ccnc1SCC1CCC(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: WQTXMYKTSATUOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.55, ALogP 3.48, HBA 6, HBD 0, PSA 61.19, QED 0.73
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIKey: LEAPEVPOKKKURT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of recombinant human MAO-B using kynuramine as substrate assessed as enzyme-inhibitor dissociation constant at varying substrate concentration by Lineweaver-burk plot analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 296.35, ALogP 3.18, HBA 4, HBD 1, PSA 62.12, QED 0.94
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]2[C@@H]3F)c(=O)[nH]1
InChIKey: RCXGYDPPYKVDAP-SALLFFCHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Cc1cccc(F)c1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: HPWNEPMYANAZIO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as substrate in presence of NAD+ measured after 10 mins by HPLC method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-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 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): COc1cc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: VTMHHYZIHFLGHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 373.48, ALogP 2.06, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using GGEEEEYFELVKKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 2548 nM (pChEMBL 5.590000152587891)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): COc1ccccc1COc1ccc(C(N)=O)c(F)c1
InChIKey: AUATYPASZRYFMP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of human PARP14 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: XEFYJHCPILXFKJ-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Leu-Arg-AMC as fluorogenic substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.4, ALogP 4.1, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-WMUVQLMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1
InChIKey: SDVNXUSLFWQHQJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human wild type ALK (1058 to 1620 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 556.05, ALogP 4.25, HBA 8, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cccnc12
InChIKey: IXUDNUSDCOWUEY-SNVBAGLBSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at CCR7 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)NO)cc2)c(O)cc1O
InChIKey: PDCLLGDACURYDE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.39, ALogP 2.61, HBA 5, HBD 4, PSA 110.1, QED 0.49
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: URNMLEUXJIBQEI-JSHGGYKJSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of NNMT in HEK293 cells measured after 20 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1192.41
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)OC(C)(C)C)c(OC)c3)on2)ccc1OCC(=O)OC(C)(C)C
InChIKey: SQSQWPOUJSFMCF-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 593.67, ALogP 6.47, HBA 10, HBD 0, PSA 115.55, QED 0.22
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1
InChIKey: AKGOFLVEVUSUIH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (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 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.5, ALogP 4.74, HBA 4, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): O=C(CCCCC/C=C/c1csc(Br)n1)NO
InChIKey: WLRUIAIHXAKVSH-GQCTYLIASA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length C-terminal FLAG-tagged human recombinant HDAC6 expressed inSf9 insect cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.22, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Cn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Br)c3)ccc21
InChIKey: XGVHTLPPMCXPGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 409.26, ALogP 2.24, HBA 5, HBD 2, PSA 107.08, QED 0.65
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)n1
InChIKey: SJVAITNWGSDKNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Plasma kallikrein assay: Plasma kallikrein 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; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human plasma kallikrein (Protogen) was incubated at 37° C. with the fluorogenic substrate H-DPro-Phe-Arg-AFC and various concentrations of the test compound. 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 430.58, ALogP 4.67, HBA 5, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: QDFRLPNRNYUOHR-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING HAQ variant in human THP1 cell assessed as increase in human INF-beta production incubated for 5 hrs by mesoscale assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: CVQCXZLBLLNPCB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.51, ALogP 2.93, HBA 6, HBD 2, PSA 105.62, QED 0.65
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1n[nH]c2ncccc12
InChIKey: ALQDGYVZZVYOGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.43, ALogP 1.71, HBA 5, HBD 2, PSA 77.15, QED 0.73
Compound (SMILES): CCc1c(-c2ccnc(C)c2)[nH]c2cc(F)c(C3CCNCC3)c(F)c12
InChIKey: AFETVRWREHOYTD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or TLR9 receptors were used for screening inhibitors of these receptors using an inducible SEAP (secreted embryonic alkaline phosphatase) reporter gene under the control of the IFN-β minimal promoter fused to five NF-κB and AP-1-binding sites. Briefly, cells are seeded into Greiner 384 well plates (15000 cells per well for TLR7, 20,000 for TLR8 and 25,000 for TLR9) and then treated with test compounds in DMSO to yield a final dose response concentration range of 0.05 nM-50 μM. After a 30 minute compound pre-treatment at room temperature, the cells are then stimulated with a TLR7 ligand (gardiquimod at a final concentration of 7.5 μM), TLR8 ligand (R848 at a final concentration of 15.9 μM) or TLR9 ligand (ODN2006 at a final concentration of 5 nM) to activate NF-κB and AP-1 which induce the production of SEAP. After a 22 hour incubation at 37° C., 5% CO2, SEAP levels are determined with the addition of HEK-Blue Detection reagent (Invivogen), a cell culture medium that allows for detection of SEAP, according to manufacturer's specifications.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.43, ALogP 4.85, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c([C@@H]4C[C@@H]5CCC[C@@H](C5)C4)nc23)cc1Cl
InChIKey: NGJLIUAVUBZXSF-MUJYYYPQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.4, ALogP 7.85, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): O=C(O)C1CN(Cc2ccc(C3=NOC(c4cccc(Br)c4)C3)cc2)C1
InChIKey: FWEPPWMSKQUMQB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.29, ALogP 3.83, HBA 4, HBD 1, PSA 62.13, QED 0.81
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N(C)CCN(C)C
InChIKey: PGIZGLPYTTWZCW-UGESXGAOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infection system by FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 519, ALogP 1.9, HBA 10, HBD 3, PSA 121.31, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccsc4)cn3)ncc2-c2ccncc2)c1
InChIKey: QHTQRAWEYOBHEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 490.51, ALogP 7.17, HBA 7, HBD 2, PSA 75.62, QED 0.26
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncc2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: TWTOVZQZCNMAGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 550.67, ALogP 5.03, HBA 9, HBD 2, PSA 100.44, QED 0.25
Compound (SMILES): O=[N+]([O-])c1ccc2nc3c(c(Nc4[nH]nc5ncccc45)c2c1)CCCC3
InChIKey: CEOCITIVLDEXBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.38, ALogP 4.04, HBA 6, HBD 2, PSA 109.63, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIKey: USTBPBLWWNOSID-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity to GluK2 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.28, ALogP 1.89, HBA 3, HBD 3, PSA 103.02, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)CCCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(N)=O
InChIKey: UTRPJZSEFDCNJC-VSGBNLITSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Irreversible inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 22 hrs followed by probe addition at 20 nM and further incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 798.01, ALogP 0, HBA 10, HBD 11, PSA 319.31, QED 0.03
Compound (SMILES): Nc1nc(C(=O)NCc2ccncc2)cn2c1nc1ccccc12
InChIKey: DBHBCVCCWMOUKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at A2AAR in human HEK293 cells assessed as inhibition of CGS21680-induced cAMP production preincubated for 15 mins followed by CGS21680 addition and measured after 15 mins by HTRF assay
Measurement: IC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 2, PSA 98.2, QED 0.6
Compound (SMILES): Cc1nc(N)sc1-c1cccc(N/C(N)=N/C(=O)NCCCCCCNC(=O)/N=C(\N)Nc2cccc(-c3sc(N)nc3C)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XJYJHSHOVQOBFW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 662.85, ALogP 4.85, HBA 8, HBD 8, PSA 236.84, QED 0.06
Compound (SMILES): CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: NZHANKJSPAJGFW-AWEZNQCLSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61851
Assay: Inhibition of TEL-FGFR3 in mouse BaF3 cells incubated for 125 mins by plate reader analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.44, ALogP 2.6, HBA 8, HBD 1, PSA 95.57, QED 0.5
Compound (SMILES): CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3cc(OC)c(OC)cc23)c1
InChIKey: VAGASTYGBBQOMO-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: HTRF Displacement Assay: Table 21: This Example illustrates that exemplary compounds of the present invention bind to SOS1 and prevent a labeled tracer ligand from occupying the SOS1 binding site. The ability of a compound of Formula (I) to bind to SOS1 was measured using a HTRF displacement assay. A recombinant human SOS1 polypeptide (corresponding to amino acids 564-1049, expressed in E. Coli with N-terminal StrepII-TEV, C-terminal His-tag. MW=60.59 kDa) was incubated with an exemplary compound of Formula (I) (in a DMSO stock solution) in buffer (25 mM HEPES pH 7.5, 25 mM NaCl, 1 mM DTT, 0.01% Brij 35, 0.02% BSA, 0.1% DMSO). After a 15-minute incubation at room temperature, a solution comprised of a custom-made Cy5 labelled tracer and MAb Anti-6HIS Tb cryptate Gold (Cisbio 61HI2TLA) in buffer was added to the solution containing the SOS1 polypeptide and exemplary compound of Formula (I). After a 1-hour incubation at room temperature, the HTRF signal was measured using Envision plate reader (Perkin Elmer) according to the manufacturer's instructions. Excitation was from over a range of 245-395 nm, and emission 1 was detected at (657.5-672.5) nm and emission 2 detected at (606.5-623.5) nm. The HTRF ratio was calculated using the formula: [emission 1/emission 2]*10000.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.57, ALogP 5.27, HBA 7, HBD 2, PSA 68.3, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: HBOIMROWLLXYOH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells assessed as reduction in BzATP-induced activity incubated for 5 to 10 mins by EtBr staining based fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 407.47, ALogP 0.91, HBA 6, HBD 3, PSA 119.75, QED 0.63
Compound (SMILES): Cn1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1
InChIKey: CUFQQVSCNCLUFL-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.25, ALogP 2.75, HBA 4, HBD 2, PSA 74.15, QED 0.72
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Cl)s1
InChIKey: JFKYTYFNNSAHCH-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.25, ALogP 4.77, HBA 2, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](COC)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)OC)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: GPZRXYYUFJICHR-PTZOYWKSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3353.79
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)Nc2ccc(-c3sc(N)nc3C)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SDMHKVKMURLVQH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RG-Salpha S incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 436.59, ALogP 4.32, HBA 4, HBD 4, PSA 118.42, QED 0.34
Compound (SMILES): CCCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
InChIKey: JDNMAGZNSICFGF-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincubated for 5 mins followed by substrate addition and measured in the absence of UV irradiation by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 752.69, ALogP 6.77, HBA 8, HBD 6, PSA 208.12, QED 0.06
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(OCC(=O)N3N=C(c4ccc(F)cc4)CC3c3ccco3)cc2)S1
InChIKey: KXAPDKXGXJJUQC-WSDLNYQXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal His6-FLAG-tagged HDAC1 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(acetyl)-AMC as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.5, ALogP 4.5, HBA 7, HBD 1, PSA 101.21, QED 0.51
Compound (SMILES): CCCCOc1cc2c3c(c1OC)-c1cc(OC)c(OC)cc1C[C@@H]3N(C)CC2
InChIKey: YRZXQMPPNXAWPW-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]Mesulergine from 5-HT2C receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 397.52, ALogP 4.64, HBA 5, HBD 0, PSA 40.16, QED 0.64
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C2CC2)c1
InChIKey: SRXZEAZXVNKPBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 430.53, ALogP 4.64, HBA 4, HBD 2, PSA 101.73, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: JKGWGMHMKRQONI-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.48, ALogP 3.61, HBA 8, HBD 1, PSA 114.62, QED 0.24
Compound (SMILES): CCCC(=O)N(Cc1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: AXXWJGVWCSPDTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 45 mins by cAMP HTRF assay
Measurement: EC50 = 121.8 nM (pChEMBL 6.909999847412109)
Descriptors: MW 382.52, ALogP 4.66, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC1(C)C(=N)N[C@](C)(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS1(=O)=O
InChIKey: LTYYZTCFGRCEBL-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells by voltage clamp assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.47, ALogP 1.73, HBA 7, HBD 3, PSA 148.69, QED 0.67
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: YUPAFWDHCZWXIL-YJJYDOSJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 345.35, ALogP 2.99, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): COc1ccc2nc(-c3ccccc3OC)cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c2c1
InChIKey: DXOCRQAITAKLJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 assay
Measurement: Ki = 38870 nM (pChEMBL 4.409999847412109)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIKey: ZABBRQASQVBFDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 708.65, ALogP 5.7, HBA 11, HBD 2, PSA 111.64, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KDVVGWMFXLSEQE-SLHDEKGNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 502.96, ALogP 1.65, HBA 10, HBD 4, PSA 143.65, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: LGDDFUNEDXKVFM-MPAYVIJZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3251.66
Compound (SMILES): Cc1ccc(F)c2[nH]c(-c3cncc(-c4cc(F)cc(C#N)c4)c3N3CC[C@H](N)C3)nc12
InChIKey: UJNUFHFWKHCQNO-KRWDZBQOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human SST1
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.46, ALogP 4.29, HBA 5, HBD 2, PSA 94.62, QED 0.51
Compound (SMILES): O=C(O)CC1CCC2(CC1)CCC(c1ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc1)CC2
InChIKey: OQWPAKFHAYCXAX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in Sf9 cell membrane assessed as inhibition of triglyceride synthesis incubated for 1 hrs by LC-MS-based mass spectrophotometric analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.57, ALogP 6.65, HBA 6, HBD 3, PSA 117.35, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UAVGSHVHWKPCPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 366.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 672.64, ALogP 5.91, HBA 5, HBD 3, PSA 127.5, QED 0.19
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]1CCc2ccccc21
InChIKey: NUAUWPVMCPSATJ-JDGBCZCZSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Antagonist activity at N-terminal His-tagged cIAP1-BIR3 domain (unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 617.7, ALogP 0.97, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): Cn1ccnc1C#CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: TZWOBICLIJJMKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by by Fluo-4AM staining based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.46, ALogP 1.81, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: IZNYDXUZSMWXNF-MAXOQOPMSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3387.03
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCC1.[I-]
InChIKey: KRRAWALNDVAFCJ-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 294.42, ALogP 4.09, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): Cc1cnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)cc1C(=O)NC(C)(C)C
InChIKey: MGUOEMOYOJLRIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1
InChIKey: AOSQGSGJTZNGRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) in presence of [33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 517.55, ALogP 2.66, HBA 11, HBD 2, PSA 138.97, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: HQOMCABHWHMMRA-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Mus musculus
UniProt: P18894
Assay: Inhibition of full length mouse DAO transfected with CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.38, ALogP 0.69, HBA 6, HBD 2, PSA 109.09, QED 0.78
Compound (SMILES): CCc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: HACQCZAUTIOAKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 583.71, ALogP 5.56, HBA 6, HBD 2, PSA 118.37, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LDJAILYVFVKDFA-DNZIZEQUSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Inhibition of recombinant IRAP (unknown origin) expressed in HEK293S cells using L-AMC as substrate by flourescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 538.65, ALogP 1.54, HBA 7, HBD 6, PSA 166.77, QED 0.17
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2cc(F)cnc2OC)nc1
InChIKey: NJHSEIYEXVXCPJ-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 = 4571 nM (pChEMBL 5.340000152587891)
Descriptors: MW 433.44, ALogP 4.69, HBA 7, HBD 0, PSA 83.43, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF
InChIKey: TZRLLCDNKOSPGK-BTRGJUCVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Irreversible inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 22 hrs followed by probe addition at 20 nM and further incubated for 1 hr by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1099.33
Compound (SMILES): Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: AUJMMKVJUKYWCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type pcDNA5FRT-TO-GFP fused - LRRK2 (unknown origin) transfected in HEK293 cells incubated for 24 hrs by ELISA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2c(Cl)cccc2Cl)cc1
InChIKey: BHKDGLGFTAHYTQ-NVMNQCDNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Non-competitive inhibition of FAAH (unknown origin) using arachidonoyl as substrate by Dixon plot analysis
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DFOFKLSGYBTRDH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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 349.5, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cn1nc(NC(=O)Nc2ccccc2)c2ccnc(NC3CCCCC3)c21
InChIKey: XXOSYNDAOHAYJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in CHO-K1 cells assessed as equilibrium binding affinity constant by nanoBRET assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.45, ALogP 4.36, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1
InChIKey: DUYFMLONWKDSAB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 433.55, ALogP 4.1, HBA 4, HBD 1, PSA 67.45, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCCC4CCCCC4)nc31)[C@H](O)[C@@H]2O
InChIKey: VXZWWKSQYWINGU-VGGQNZTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as mini G-alpha recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 594.71, ALogP 2.96, HBA 11, HBD 5, PSA 163.88, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(F)ccc3F)nc3ccccc23)n[nH]1
InChIKey: WRZKZMHISIDZRI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ANFJDKCNBVZRHS-MFKUBSTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA 9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 474.55, ALogP 3.76, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): CC(C)c1cnc(N2CC[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-ZCPGDWHISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells preincubated for 4 to 5 hrs followed by EGF stimulation for 10 mins by AlphaLISA method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): COc1ccccc1CCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: QKSQQPDOYVQCNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 403.49, ALogP 3.25, HBA 7, HBD 4, PSA 113.77, QED 0.34
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: UEKJKZCGDQUUPW-UHFFFAOYSA-N
Target: P2X purinoceptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93086
Assay: Antagonist activity at human P2X5 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 12339 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.34, ALogP 4.73, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: ZRQRSRLEWGEPTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A 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 341.5, ALogP 2.82, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c2=O)cc1
InChIKey: FYSJQZBWJLACDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.12, ALogP 2.64, HBA 6, HBD 2, PSA 132.09, QED 0.43
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: DVSVSACTSIIEOY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 537.52, ALogP 2.15, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): Cc1cc(-c2cnc(N3CCCC3)[nH]c2=O)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: YWTXHHRPNVQPIM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 residues) measured by spectrophotometric analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1ccc(OC)cc1O
InChIKey: LGYPFYLGAJMCPY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate incubated for 10 mins
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 288.34, ALogP 3.66, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): NC(=O)c1ccc(N)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YLGJLTSNMKQDSU-OZMHHCNCSA-O
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05370
Assay: Inhibition of rat G6PD by spectrophotometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 759.43, ALogP -3.32, HBA 19, HBD 10, PSA 390.81, QED 0.06
Compound (SMILES): CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIKey: BJNWUKRWOQERPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.62, ALogP 4.3, HBA 7, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CCl)coc2-1
InChIKey: SVUZMUTZBMXXAM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.76, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.58