lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(OC)cc1
InChIKey: RLVUKDYXCIGJPI-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.6, ALogP 2.92, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: OJOGIPKODKYGNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Antagonist activity at Sprague-Dawley rat striatum membrane D2 receptor assessed as inhibition of dopamine stimulated [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 591.73, ALogP 5.55, HBA 5, HBD 0, PSA 60.93, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(F)cc2)CC1
InChIKey: CDGORPLWQZYBKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cn4)ncc3F)cc2s1
InChIKey: GAUZWGYSMSBRNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Binding affinity to human DYRK2 assessed as dissociation constant by SPR analysis
Measurement: Kd = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.65, ALogP 4.18, HBA 9, HBD 1, PSA 107.45, QED 0.37
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C1CC1)c1ccc(-c2nccs2)cc1
InChIKey: HSPHRWYIILVURC-SVEHJYQDSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 759.79, ALogP 5.26, HBA 8, HBD 3, PSA 160.45, QED 0.17
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1nc(CN)cs1
InChIKey: CJYHZXQSSIVEJM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 372.52, ALogP 3.53, HBA 8, HBD 2, PSA 95.64, QED 0.54
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNc1ccc(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc1)c1nnc(C)n1-2
InChIKey: JCFHQNJZGSNYNS-NWDJCJOJSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in digitonin-permeabilized HEK293 cells incubated for 10 mins by NanoBRET target engagement assay
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 831.44, ALogP 7.33, HBA 10, HBD 3, PSA 150.68, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UDPOYLPOECCAHB-RABCQHRBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Covalent binding affinity to SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells after 30 mins by FRET assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 492.62, ALogP 1.37, HBA 6, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: ZUWNQIXZIXVZHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.66, ALogP 6, HBA 5, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)O[C@]1(CC2=O)CN2CCC1CC2
InChIKey: ZXDAFFAXWTWGST-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCN(c1cc(-c2cccc(N(C)C(=O)c3cc(C(C)C)c(O)cc3O)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HFGQPOCPRWCSRT-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha (unknown origin)
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 680.85, ALogP 6.71, HBA 7, HBD 4, PSA 135.2, QED 0.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCCC3)nc2N1C1CCCC1
InChIKey: RGLDTELFIMHCAY-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 547.7, ALogP 4.11, HBA 8, HBD 1, PSA 94.14, QED 0.55
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccc(CN6CCCC6)c5)cccc34)CC2)s1
InChIKey: IUORYDUFAWWKJU-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JL06
Assay: Antagonist activity at mouse LPA2 receptor expressed in HeLa cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 664.86, ALogP 4.64, HBA 11, HBD 2, PSA 132.89, QED 0.25
Compound (SMILES): C#CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: JBLNWKAMPSRHLK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.47, ALogP 2.37, HBA 5, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3CO)c[nH]c12
InChIKey: BKFOSTZJVNGDOE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP01
Assay: Inhibition of Mycobacterium tuberculosis recombinant PNP incubated for 10 mins
Measurement: IC50 = 4119 nM (pChEMBL 5.380000114440918)
Descriptors: MW 273.32, ALogP 1.89, HBA 4, HBD 3, PSA 81.77, QED 0.68
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1C(F)(F)F)N2
InChIKey: WQXWBNBDLKFNNM-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.39, ALogP 3.92, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccc(Cl)cc3)c(O)ccc12
InChIKey: WMCHJNXKGAIFNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 37260 nM (pChEMBL 4.429999828338623)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): Cc1nn(CC[Se][Se]CCn2nc(C)c3ccccc32)c2ccccc12
InChIKey: PUSMTINPXLXYNU-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.34
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CS[C@H]5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UMSFTDKQSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON (unknown origin) by kinome scan assay
Measurement: IC50 = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(CNc3cnc4[nH]cc(-c5cncc(F)c5)c4c3)cc2)CC1
InChIKey: HUYFQJWMCOBPQL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 5965 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.5, ALogP 4.13, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)Cc3ccccc3)cc1)n2CCC(C)C
InChIKey: HQVRKEQGOOXDCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.71, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCC)c3CN1CC2
InChIKey: JHLIBYXPSIHAKP-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant
Measurement: Ki = 1852 nM (pChEMBL 5.730000019073486)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(/C=C/c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: CFRQBHZOCGBWDS-RMKNXTFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.6, ALogP 2.41, HBA 6, HBD 3, PSA 152.66, QED 0.44
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNCC1
InChIKey: QAXJJBDQLDTBPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 1H- NMR analysis
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 301.41, ALogP 3.27, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
InChIKey: ZIOHMKWARLLSFY-VWVWLQDFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1009.24
Compound (SMILES): Cn1ncc2c(Nc3cccc(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: MXVWKBRZMWUWLF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.82, ALogP 2.66, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(Br)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IFXNRYOGPUIRES-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7516.23 nM (pChEMBL 5.119999885559082)
Descriptors: MW 525.43, ALogP 2.9, HBA 8, HBD 5, PSA 137.5, QED 0.16
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LWYHQAQEEJWYRM-DBGWXCEJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1295.31
Compound (SMILES): CC(C)=C[C@@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1
InChIKey: SLGYTUAMAYATHT-SETACZCPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta transfected in HEK293T cells co-expressing ABCA1 assessed as increase in luciferase activity measured after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.7, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)c1ccccc1)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: OEOCOYGMMCQQSA-OTURBBJLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 803.26, ALogP 2.24, HBA 8, HBD 6, PSA 234.17, QED 0.15
Compound (SMILES): CCN(c1ccc2c(C(F)(F)F)cc(=O)n(CC(C)C)c2c1)c1ccc(C(=O)O)cn1
InChIKey: UAQFYZKWYQRQSW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha-LBP (unknown origin) assessed as dissociation constant by FRET assay
Measurement: Kd = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 433.43, ALogP 4.93, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn([C@H](CC#N)C2CCCC2)c1
InChIKey: FEQOESZUGZISHK-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 376.47, ALogP 3.77, HBA 8, HBD 1, PSA 97.24, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3o2)cn1
InChIKey: AHRLMVZLPWBZEY-WIOPSUGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 NL4-3 reverse transcriptase by RT-PCR analysis
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 583.66, ALogP 3.3, HBA 9, HBD 4, PSA 162.43, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)n[nH]3)cc2)CC1
InChIKey: OYUAMDGBOAEJOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in CHO cells using acetylthiocholine as substrate incubated for 30 mins by DTNB reagent based method
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 401.47, ALogP 2.96, HBA 5, HBD 3, PSA 92.94, QED 0.49
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c([C@@H]2CCCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: ASLVPINRVZODSB-MRXNPFEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): Cc1ccc2c(C3=C(c4ccccc4[N+](=O)[O-])C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: BCCZMMRTMFKVTL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 69130 nM (pChEMBL 4.159999847412109)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ccncn3)nn2)ccc1Cl
InChIKey: SPDPFUVSKRIMJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of human GluN1A/GluN2B receptor expressed in T-REX-CHO cells preincubated for 5 mins followed by glutamate and glycine addition and measured after 5 mins by FLIPR assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIKey: UVMSWNKXHCSARG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: SHP2 Allosteric Inhibition Assay: SHP2 is allosterically activated through binding of bis-tyrosyl-phorphorylated peptides to its Src Homology 2 (SH2) domains. The latter activation step leads to the release of the auto-inhibitory interface of SHP2, which in turn renders the SHP2 protein tyrosine phosphatase (PIT) active and available for substrate recognition and reaction catalysis. The catalytic activity of SHP2 was monitored using the surrogate substrate DiFMUP in a prompt fluorescence assay format.</p><p id="p-0381" num="0414">More specifically, the phosphatase reactions were performed at room temperature in 96-well black polystyrene plate, flat bottom, low flange, non-binding surface (Corning, Cat #3575) using a final reaction volume of 50 μl and the following assay buffer conditions: 60 mM HEPES, pH 7.2, 75 mM NaCl, 75 mM KCl, 1 mM EDTA 0.005% Brij-35, 5 mM DTT. The inhibition of SHP2 by compounds of the invention (concentrations varying from 0.003-100 μM) was monitored using an assay in which 0.25 nM of SHP2 was incubated with of 0.5 μM of peptide IRSI_psf 1172(dPEG8)pY1222 (sequence: H2N LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQK-amide). After 30-60 minutes incubation at 25° C., the surrogate substrate DiFMUP (Invitrogen, cat #D6567, 100 μM final) was added to the reaction and the conversion of DiFMUP to 6,8-difluoro-7-hydroxyl-4-methylcoumarin (DiFMU) was monitored continuously for 10 minutes with excitation at 355 nm and emission at 460 nm using a microplate reader (PolarStar, BMG). The inhibitor dose response curves were analyzed using normalized IC50 regression curve fitting with control based normalization.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 374.9, ALogP 3.48, HBA 6, HBD 2, PSA 83.72, QED 0.73
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(Br)cc2o1
InChIKey: VUPOVEFYHCERDZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 35720 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.39, ALogP 4.58, HBA 5, HBD 1, PSA 54.71, QED 0.39
Compound (SMILES): COc1ccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(C)=O)cc1C(N)=O
InChIKey: KCSHJBQBKQGMNZ-OJWCNPDFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 511.97, ALogP 1.38, HBA 8, HBD 3, PSA 143.8, QED 0.33
Compound (SMILES): N#CC(C#N)=C/C=C/c1cn(Cc2cccnc2)c2ccccc12
InChIKey: VIKJQTTZBYWMNX-XVNBXDOJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 310.36, ALogP 4.07, HBA 4, HBD 0, PSA 65.4, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Cn2ccc3cc(NC(=O)NCC45C[C@H]6C[C@@H](C4)C[C@@H](C5)C6)ccc32)cc1
InChIKey: MFUMGTUKAQSVKG-GZVDNEBNSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 471.6, ALogP 5.81, HBA 4, HBD 2, PSA 72.36, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: RIGQOFDZINNSON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 15.31 nM (pChEMBL 7.820000171661377)
Descriptors: MW 360.44, ALogP 1.79, HBA 5, HBD 3, PSA 106.77, QED 0.66
Compound (SMILES): Cn1ncc2c(NCc3cccc(Br)c3)nc(NCC3(N)CC3)nc21
InChIKey: CPMRZZAKAMYNCH-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.3, ALogP 2.64, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(O)c2)c1
InChIKey: CSCWEEIJBZSOPY-DMHOEKEMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 4.46, HBA 5, HBD 4, PSA 103.59, QED 0.31
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2ccc(Cl)c3cccnc23)cn1
InChIKey: KRUQRZWHJYOOJH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.98, ALogP 4.85, HBA 6, HBD 2, PSA 83.04, QED 0.47
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(F)c1
InChIKey: QTFXTJXFJCIYHZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.29, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: RKWFHTMXSAKCDK-NGSIPNKDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate by LC-MS/MS analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 648.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N[C@@H]4CCCNC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: HJXJQDDRWMMLCV-FIBZFJQZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.48, ALogP -1.1, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CC[C@H](N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: DMOSFNSALMRPDN-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.89, ALogP 3.09, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): OC[C@H]1CCN1c1nc(-c2cnn(C3CCNCC3)c2)cc(C(F)(F)F)n1
InChIKey: KXGFTHNEKPQMOG-CYBMUJFWSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 382.39, ALogP 1.85, HBA 7, HBD 2, PSA 79.1, QED 0.84
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)n(C)c2c1)CC3
InChIKey: RTKQEPYQSOGOII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.52, ALogP 4.51, HBA 6, HBD 0, PSA 56.84, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCc1cccc(B(O)O)c1
InChIKey: IZDVAEWMMXRQML-SFHVURJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20s immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.29
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(c3cccc([N+](=O)[O-])n3)C2)cc1
InChIKey: TZQMARCGMVCRDN-LBPRGKRZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 406.42, ALogP 1.04, HBA 7, HBD 3, PSA 160.56, QED 0.49
Compound (SMILES): CC(=O)N(CC#Cc1cccc2ccccc12)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MVOMESNGLMDBFO-HVHOJJEHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.98, ALogP 3.42, HBA 6, HBD 2, PSA 91.48, QED 0.34
Compound (SMILES): COc1ccc(-c2cnc(C(=O)NCCCCCC(=O)NO)o2)cc1
InChIKey: FOEOGDDWIWAHOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 21.02 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.37, ALogP 2.15, HBA 6, HBD 3, PSA 113.69, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc4c(c3)OC(C)(C)CC4=O)cc2)cc1
InChIKey: RUDCEFNJOFNWFH-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 554.67, ALogP 3.81, HBA 8, HBD 3, PSA 123.19, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccc4c(c3)CCCC4)cc2)[C@H]1NC(C)=O
InChIKey: AOJGOHXQTIVAOQ-FRXPANAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 504.67, ALogP 5.18, HBA 4, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1C
InChIKey: NQAZTCASDHUAIR-MHECFPHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 554.65, ALogP 5.71, HBA 8, HBD 3, PSA 125.55, QED 0.29
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)c(F)c3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VWXCRYRQIUVDKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.43, ALogP 4.67, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): Cc1ccc(O)c(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: OEBROKXGEWKVMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 374.44, ALogP 3.77, HBA 5, HBD 3, PSA 85.27, QED 0.5
Compound (SMILES): Cn1ncc2c(NC3CC4(CC4)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: GCDVNCUJUFKUDY-INIZCTEOSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 363.47, ALogP 2.83, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(C(F)(F)F)c3)nc2c1F
InChIKey: IADDYWCURKVQJN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.52, ALogP 4.69, HBA 8, HBD 2, PSA 96.78, QED 0.28
Compound (SMILES): CC(C)N1CCN(c2ccc3c(c2)C(N(C)C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: IRHFZBPWDOBVQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain assessed as inhibition constant by competition binding assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 421.59, ALogP 4.86, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(-c3ccc4nc5c(c(N6CC[C@H](N)C6)c4c3)CCCCC5)ccn2)cc1.Cl
InChIKey: QZWBKNBOYFGYLJ-FTBISJDPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyl thiocholine iodine as substrate for 20 mins by Ellman's method
Measurement: IC50 = 3052 nM (pChEMBL 5.510000228881836)
Descriptors: MW 527.69, ALogP 5.25, HBA 7, HBD 2, PSA 101.21, QED 0.34
Compound (SMILES): CN(C)/C=C/C(=O)c1cc2ccc(OCc3cn(Cc4ccc(F)c(F)c4)nn3)cc2oc1=O
InChIKey: YTJZWLBHUIONEM-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate pre-incubated for 15 mins followed by substrate addition measured for 30 min s by DTNB reagent based Ellman's method
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.44, ALogP 3.55, HBA 8, HBD 0, PSA 90.46, QED 0.22
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN3CCS(=O)(=O)CC3)CC4)nc2N1C1CCCC1
InChIKey: BEILSCWVGFIDJL-JOCHJYFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 292.7 nM (pChEMBL 6.53000020980835)
Descriptors: MW 597.74, ALogP 2.35, HBA 10, HBD 1, PSA 128.28, QED 0.51
Compound (SMILES): O=C1NC2(CC(c3ccccc3Cl)C2)C(=O)N1c1cncc2ccccc12
InChIKey: XQFMLNUPNCXPRN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.83, ALogP 4.26, HBA 3, HBD 1, PSA 62.3, QED 0.68
Compound (SMILES): Cc1ccc(OCc2ccc(C(=O)O)cc2)c2c1CCC2
InChIKey: UTWONMBDFCIWRU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.34, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2Cc1ccccc1
InChIKey: PNOPLSUWJWBDPM-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, Mass., USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.47, ALogP 2.25, HBA 8, HBD 1, PSA 89.98, QED 0.48
Compound (SMILES): O=C(NCc1cccnc1)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(F)cc1
InChIKey: FCUDWGSHVIZNIL-UIOOFZCWSA-N
Target: Macrophage infectivity potentiator (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q09734
Assay: Inhibition of Ulp1 cleavable N-terminal His6/SUMO-tagged Trypanosoma cruzi MIP expressed in Escherichia coli BL21 gold (DE3) cells using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate by chymotrypsin based coupled assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 556.64, ALogP 3.09, HBA 5, HBD 2, PSA 108.47, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(F)c3)nc2C)ccc1OC
InChIKey: LMZDBBJEIANLLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of human recombinant GST tagged P14KIII beta incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 491.61, ALogP 4.48, HBA 6, HBD 1, PSA 88.6, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccccc4C(=O)NN)n3)cc2)CC1
InChIKey: MGPNQCUHKOUGKG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 40 mins by radiometric kinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 436.5, ALogP 2.46, HBA 8, HBD 4, PSA 111.44, QED 0.26
Compound (SMILES): Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: XQYXAGOVMRYFIS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa cells nuclear extract incubated for 30 mins by multiplate reader analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 588.71, ALogP 5.32, HBA 9, HBD 5, PSA 154.57, QED 0.1
Compound (SMILES): Cc1ccc2cnn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n12
InChIKey: JLMPCYAXPIEYPK-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c(C2CCN(CC(=O)N3CCC4(CCOC4)CC3)CC2)n1
InChIKey: FKJYCCSJJBXQNM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.59, ALogP 3.21, HBA 7, HBD 0, PSA 84.59, QED 0.69
Compound (SMILES): Cl.Clc1cccc(CNc2cc(N3CCNCC3)nc3ccccc23)c1
InChIKey: ZAXHBLNPGSMCDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 352.87, ALogP 3.91, HBA 4, HBD 2, PSA 40.19, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C1CCCN(c2ncnc3nn(-c4ccc(Br)cc4)cc23)C1
InChIKey: ZOYOSXSKEOBXQK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 570.29, ALogP 4.87, HBA 6, HBD 1, PSA 75.94, QED 0.37
Compound (SMILES): COC(=O)Cn1cc(COC[C@@H](C#N)NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)c2ccc(F)cc2)nn1
InChIKey: YVXJGGRCDIEJGL-GGAORHGYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-VVR-AMC as substrate preincubated for 20 mins followed by pre-activated enzyme addition and measured after 15 mins by fluorescence based microplate reader analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.54, ALogP 1.46, HBA 9, HBD 2, PSA 148.23, QED 0.34
Compound (SMILES): CN(C)C(=O)C(CCN1C[C@H](F)C[C@H]1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZKRZZKIVIDSCSL-VTIYRKAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 670.9, ALogP 5.19, HBA 7, HBD 1, PSA 72.02, QED 0.2
Compound (SMILES): Cn1ncc2c(Nc3ccc(OC(F)F)nc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIKey: FMKODSDKUDWVOI-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP 3.39, HBA 9, HBD 3, PSA 115.8, QED 0.38
Compound (SMILES): O=C(NCC(O)CNCc1cccc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
InChIKey: ZBDLPSZZKVJYPT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 442.48, ALogP 4.1, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc4c(c2F)OCO4)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: FMMMXDSGQZLEJD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhibition of channel current by automated patch clamp assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 653.64, ALogP 4.82, HBA 10, HBD 2, PSA 116.06, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NCc4ccc(C#N)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: GUDCGYXTFRTWMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 587.08, ALogP 6.14, HBA 8, HBD 2, PSA 121.63, QED 0.2
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNC)cc1
InChIKey: YIJGQOWOSSOLSW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 379.53, ALogP 4.34, HBA 6, HBD 2, PSA 68.76, QED 0.5
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)Nc1cccc2ccccc12
InChIKey: WWHBEMLAYWLQRZ-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.65, ALogP 4.45, HBA 8, HBD 4, PSA 158.19, QED 0.18
Compound (SMILES): COc1cccc(C(c2ccc(F)c(F)c2)N2CCN(c3cnccn3)CC2)c1O
InChIKey: CTIXWOQWTVBBJP-UHFFFAOYSA-N
Target: Falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IIL0
Assay: Inhibition of Plasmodium falciparum FP3 using Z-Leu-Arg-AMC as substrate incubated for 30 mins by spectrofluorometry analysis
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 412.44, ALogP 3.38, HBA 6, HBD 1, PSA 61.72, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1-c1noc(C2CCCN(c3ccc(F)cc3)C(=O)C2)n1
InChIKey: MLBQKMFJEBSJNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 4.62, HBA 4, HBD 0, PSA 59.23, QED 0.66