lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(C(C)Cn2cnc3sc4c(c3c2=O)CCN(S(=O)(=O)N(C)C)C4)c1
InChIKey: BCABBMIXRDTMRE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 492.62, ALogP 2.44, HBA 8, HBD 0, PSA 93.97, QED 0.5
Compound (SMILES): C[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: MNYBKZJGMJZZGI-VMXHOPILSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Inhibition of human biotinylated VEGF-A165 binding to recombinant human NRP1 receptor after 2 hrs by chemiluminescence analysis
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 624.75, ALogP -3.7, HBA 9, HBD 12, PSA 320.75, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: TTWGDSSADVBNQY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Aβ40 inhibition assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 569.11, ALogP 6.22, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(OC)c(OC)c4)cc3s1)CCNC2
InChIKey: PPQSMPZZQBBYDE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.72, ALogP 4.92, HBA 9, HBD 3, PSA 93.74, QED 0.23
Compound (SMILES): Nc1ccc2cc(OCc3ccccc3)ccc2n1
InChIKey: HPWFHMLGRGUWFF-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 250.3, ALogP 3.4, HBA 3, HBD 1, PSA 48.14, QED 0.77
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCCC2)N(C(=O)C(CC23CCC(CC2)C3)NC(=O)c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: BFRVESKEEJPMMG-YKTWSSPISA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 739.9, ALogP 1.69, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: XOMFDZJQLSPGGV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 551.69, ALogP 4.54, HBA 8, HBD 1, PSA 112.57, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
InChIKey: ZPNTXOKOIHPCLI-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Inhibition of tracer 236 binding to recombinant full length human GST-tagged SLK expressed in baculovirus expression system measured after 60 mins by Lanthascreen assay relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.6, ALogP 6.27, HBA 5, HBD 1, PSA 48.05, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(C(=O)O)cc(S(N)(=O)=O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: CCKFPUDNNBCSBW-DENIHFKCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 563.63, ALogP 1.72, HBA 8, HBD 5, PSA 209.09, QED 0.07
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: JQPKPIVIQMPYRK-HOTGVXAUSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 620.4, ALogP 0.77, HBA 6, HBD 7, PSA 211.23, QED 0.1
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCC2(C)CC2)c(Cl)c1
InChIKey: LYZQTGXFFVJDIS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.91, ALogP 3.28, HBA 6, HBD 1, PSA 94.59, QED 0.73
Compound (SMILES): COc1ncccc1C(=O)Nc1cnc(C#N)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: IAGUZQKXCMWUEQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.46, ALogP 3.94, HBA 7, HBD 1, PSA 100.37, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QRKHVBWKMKBDIS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.57, ALogP 1.82, HBA 8, HBD 1, PSA 125.67, QED 0.39
Compound (SMILES): C=C(Cc1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: YYCBRMOICJLJDK-GKRYNVPLSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human full length LRH1 transfected in human HeLa cells incubated for 24 hrs by renilla luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 400.61, ALogP 7.37, HBA 1, HBD 1, PSA 20.23, QED 0.34
Compound (SMILES): O=C1Nc2[nH]nc(C3CCN(c4cc(C(F)(F)F)ncn4)CC3)c2[C@@H](C(F)(F)F)[C@H]1O
InChIKey: XITPNXBXKQPAMW-DGCLKSJQSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 450.34, ALogP 2.56, HBA 6, HBD 3, PSA 107.03, QED 0.61
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3cccc(C(F)(F)F)c3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: BFZVRUVGCKCFND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human AXL (473 to end amino acids) expressed by baculovirus in Sf9 cells using axltide substrate and ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 531.48, ALogP 5.17, HBA 6, HBD 1, PSA 78.43, QED 0.46
Compound (SMILES): CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4C(=O)c4cccc5c4C(=O)N(Cc4ccccc4)C5)O[C@]3(C)[C@@H]1C2
InChIKey: APHGNHQPDNKIMX-VUHXKOJWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human POP assessed as affinity constant of second step of inhibition pre-incubated for 2 hrs before addition of ZGP-pNA substrate and measured every 30 secs for first 60 mins followed by every 2 mins for next 5 hrs by dilution assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.43
Compound (SMILES): COc1ccccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc([S+](C)[O-])n1
InChIKey: XKAHTCZRKJCFJE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.55, ALogP 3.89, HBA 7, HBD 0, PSA 87.09, QED 0.3
Compound (SMILES): COCCOc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1
InChIKey: KMZSCDNRMLSZIP-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 1.83, HBA 5, HBD 0, PSA 65.8, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3ccccc3)n[nH]c12
InChIKey: OKALEASRBAPURD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.41, ALogP 4.4, HBA 4, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CC3CC2C[C@H]3C#N)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NSAMVJPNOIJLLJ-HIFPTAJRSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.38, ALogP 0.89, HBA 7, HBD 1, PSA 112.08, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1CC1CCCC1
InChIKey: QDGVMKDAVSEFDZ-CPKBAGSISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat recombinant FTase alpha/beta expressed in Escherichia coli using K-Ras4B as a substrate as and [3H]farnesyl pyrophosphate incubated for 30 mins by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 642.67, ALogP 7.22, HBA 6, HBD 1, PSA 100.98, QED 0.27
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Cl)ccc2n1CC(=O)NC1CC1
InChIKey: QCXKERVTVQMFEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 375.9, ALogP 2.76, HBA 4, HBD 1, PSA 46.5, QED 0.84
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cc(OC)cc(OC)c3)cc21
InChIKey: UYEANJYLSATZQC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 507.59, ALogP 5.61, HBA 6, HBD 2, PSA 85.61, QED 0.29
Compound (SMILES): O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: RDOVCRGSBIJPRK-DEOSSOPVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 543.15
Compound (SMILES): CCCNC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: XZAKEDFNGMTPKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 236.7, ALogP 2.96, HBA 1, HBD 2, PSA 44.89, QED 0.85
Compound (SMILES): NCc1cc2cc(F)ccc2s1
InChIKey: VAFHNDAQEIJQSD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 181.24, ALogP 2.5, HBA 2, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ncccc2F)nc2ccc(CCCO)cc21
InChIKey: XPCJBGYYJHUGSC-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 405.47, ALogP 3.8, HBA 5, HBD 2, PSA 71.17, QED 0.49
Compound (SMILES): Cc1cc(C)c(Cn2cccc2CNC(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: JFNGCAYIFTXSMI-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.5, ALogP 4.55, HBA 4, HBD 2, PSA 64.52, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(C)=O)C[C@]3(C)[C@H]4CC=C5[C@H]6[C@](C(=O)O)(CC[C@@H](C)[C@@]6(C)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)ccc1O
InChIKey: KVCWSRZTJGVXQK-ZNTLCHEGSA-N
Target: Glycogen [starch] synthase, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P54840
Assay: Activation of insulin-stimulated glycogen synthase in human HepG2 cells using [U-14C]UDP glucose as substrate preincubated for 18 hrs followed by insulin stimulation and measured after 15 mins by beta-counting method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 706.92, ALogP 7.72, HBA 8, HBD 3, PSA 139.59, QED 0.15
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(Cl)ccc2n1C
InChIKey: ZDMIHOSYQRRYHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 553.98, ALogP 6.62, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): Nc1ccccc1CC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: CZPYEHGFEGIMRU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 486.39, ALogP 5.57, HBA 3, HBD 3, PSA 75.35, QED 0.33
Compound (SMILES): CC(C)CCCN(CCCC(C)C)CC(O)c1cc2c(c3ccccc13)CCCC2
InChIKey: CMRXWGIWQNOVPL-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using fluorescently labeled peptide substrate by fluorescence method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.66, ALogP 6.93, HBA 2, HBD 1, PSA 23.47, QED 0.43
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CN(C)C4)c4ncnc(N)c34)ccc2c1
InChIKey: CKYNPCZFTLCFLX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 388.48, ALogP 3.19, HBA 7, HBD 1, PSA 82.09, QED 0.57
Compound (SMILES): O=C(c1cn(-c2nn3cccc3c(=O)[nH]2)nn1)N1CCC(C2CC2)CC1
InChIKey: UFBSEMMASNXRTG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.39, ALogP 0.87, HBA 7, HBD 1, PSA 101.18, QED 0.75
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(F)cccc3c(=O)[nH]2)cc1
InChIKey: CDDNTCUZCTVFFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 298.32, ALogP 2.96, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): NC(=S)c1cccc(-c2cccc3[nH]ncc23)n1
InChIKey: YAJYXXQOUVJZRQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HJUDTVJJLKPYDZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.56, ALogP 5.79, HBA 6, HBD 3, PSA 100.1, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCN4CCOCC4)c3c2)cc1OC
InChIKey: LXUUOTNZDNGCQU-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 3.71, HBA 9, HBD 1, PSA 94.77, QED 0.42
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)c(C(OC(C)(C)C)C(=O)O)c3ccccc23)c1
InChIKey: SRHRYEHCDLVWME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 441.53, ALogP 6.52, HBA 4, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): Cn1ccc(-c2cncc(-c3ccc(C(N)=O)cc3)c2)n1
InChIKey: XBIZZCKEMRXBBW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.31, ALogP 2.25, HBA 4, HBD 1, PSA 73.8, QED 0.8
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCC(N)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: RBOTVDKIUGVRNY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 535.05, ALogP 3.33, HBA 10, HBD 1, PSA 97.28, QED 0.4
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(C4CCNCC4)cc3F)sc2n1
InChIKey: MMQXSMKKWGIFOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 430.52, ALogP 3.9, HBA 5, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): CN1CCC(S(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: DOMSNVMWXMGHSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.51, ALogP 1.17, HBA 6, HBD 1, PSA 95.75, QED 0.8
Compound (SMILES): COc1cccc(S(=O)(=O)n2c3ccc(-c4cccc(C#N)c4)cc3c3cc(-c4cccc(C(=N)N)c4)ccc32)c1
InChIKey: DYGWBAALVQXDCX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal unlinked Zika virus NS2B (45 to 96 residues) - NS3 (1 to 177 residues) protease domain expressed in Escherichia coli Bl21(DE3) using Bz-nKRR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured by fluorescence based assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 556.65, ALogP 6.53, HBA 6, HBD 2, PSA 121.96, QED 0.18
Compound (SMILES): CCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: JASFXXAARYQCHV-LDCGRGHCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using AAPV-pNA as substrate preincubated for 15 mins followed by substrate addition and measured every 15 secs for 5 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 615.71, ALogP 6.37, HBA 7, HBD 2, PSA 123.27, QED 0.27
Compound (SMILES): Nc1c(C(=O)N[C@H]2CC[C@@H](c3ccc(OCc4ccccc4)cc3)CC2)[nH]c(=O)[nH]c1=O
InChIKey: CQHWUAQKVYEULV-MAEOIBBWSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.5, ALogP 2.68, HBA 5, HBD 4, PSA 130.07, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: HCUDIDGNSWYWHQ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2[nH]1)C(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: YJODOMNPYLHYJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in CHO cells assessed as 2-fold increase in dopamine-induced cAMP accumulation preincubated for 10 mins followed by dopamine addition and measured after 20 mins by fluorescence assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.79, ALogP 3.8, HBA 5, HBD 1, PSA 84.13, QED 0.52
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCOc3ccc4c(c3)NC(=O)CC4)CC2)CC1
InChIKey: VGGYTNPNHQBLKG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 14587 nM (pChEMBL 4.840000152587891)
Descriptors: MW 463.62, ALogP 4.73, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): O=C(CO)N1CCC(Cn2c(-c3ccc(=O)[nH]c3)nc3ccccc32)CC1
InChIKey: FYLHHKFYQITRPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.42, ALogP 1.62, HBA 5, HBD 2, PSA 91.22, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc3nc(C(=O)N[C@@H]4CCN(C#N)C4)c(F)n3c2)cn1
InChIKey: MUTOEPQXYPYQIO-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.36, ALogP 1.16, HBA 7, HBD 1, PSA 91.25, QED 0.71
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc3ccccc23)ccc1Br
InChIKey: ICRIKLVUKBMQOC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 406.28, ALogP 5.81, HBA 4, HBD 1, PSA 47.04, QED 0.46
Compound (SMILES): COc1cc2nc(NCc3ccc(F)cc3)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: GKSSCIXMPFNZDV-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of recombinant human DNMT1 using biotinylated DNA duplex as substrate measured after 2 hrs in presence of Adomet/[methyl-3H]Adomet by topcount method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.6, ALogP 5.21, HBA 8, HBD 2, PSA 97.84, QED 0.45
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C(C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XHLZTHZKZFWKBK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
InChIKey: WCLUQDIEECAJLM-LMRHVHIWSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 399.34, ALogP 2.51, HBA 5, HBD 2, PSA 88.68, QED 0.77
Compound (SMILES): Nc1ccccc1-c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: AQICJEOHUOAJBG-XUTJKUGGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.64, ALogP 5.62, HBA 8, HBD 4, PSA 119.7, QED 0.26
Compound (SMILES): Cc1nnc2sc3c(NCc4ccc(S(C)(=O)=O)c(F)c4)nn(C)c3c2c1C
InChIKey: WZDVXIQBWKXPFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.51, ALogP 3.35, HBA 8, HBD 1, PSA 89.77, QED 0.55
Compound (SMILES): CN1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIKey: BJKAJKRLDPXUPE-FVQBIDKESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human A172 cells after 24 hrs in presence of IFNgamma by NFK green reagent based assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.35, ALogP 1.77, HBA 4, HBD 1, PSA 41.29, QED 0.86
Compound (SMILES): CC1CC1CSc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: RUUVWRCQGIZHDL-YMRXHTBVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.5, ALogP -0.03, HBA 11, HBD 3, PSA 168.47, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)(C)CC(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ROHOCLUWIBXYDH-JXPIHERNSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 2903 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1913.22
Compound (SMILES): COc1cc(NCc2cc3cc(Cl)ccc3[nH]c2=O)ccc1-n1cnnn1
InChIKey: NITCQMNPAJNNEX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 382.81, ALogP 2.78, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)nc1
InChIKey: DVNOJKRLTJORFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): CNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: APQJMFQVGOJLPM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.54, ALogP 4.68, HBA 4, HBD 2, PSA 62.83, QED 0.59
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cccc(-c6cncnc6)c5)CC4)cn3)nccc12
InChIKey: CYMWJZQYPTVZRX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Inhibition of N-terminal GST-tagged recombinant human KDM4B (1 to 500 residues) expressed in baculovirus infected Sf9 insect cells assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 478.56, ALogP 3.38, HBA 8, HBD 1, PSA 105.48, QED 0.4
Compound (SMILES): O=C1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc2cccnc2)N1
InChIKey: BAKSHQLWRZFNIF-KCHLEUMXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 536.72, ALogP 3.62, HBA 5, HBD 4, PSA 120.42, QED 0.48
Compound (SMILES): CNc1ccc2ncc(-c3ccc(OC)nc3)n2n1
InChIKey: DVFQBUNOQRPPRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 4462 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.28, ALogP 1.84, HBA 6, HBD 1, PSA 64.34, QED 0.77
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C(=O)NC[C@@H](C)O)cc21
InChIKey: QWLCENLLYOMFSG-QGZVFWFLSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.59, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccc(Cl)cc2)nc2ccc(C#N)cc21
InChIKey: VHFCADKLFGVFNN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.84, ALogP 4.38, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)C(C)C
InChIKey: FMSBTPMUJIXSQT-HUVWPPAFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 2629.16
Compound (SMILES): NCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: VKVMTYXWJNHUGN-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF from recombinant human SST2A receptor expressed in CHOK1 cell membranes after 90 mins by gamma counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.37, ALogP 4.79, HBA 4, HBD 2, PSA 72.52, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)cc1C
InChIKey: XCECKKMYMWJNJN-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): N#CN1CCO[C@@H](C(=O)Nc2cc(-c3ccccc3)ccn2)C1
InChIKey: QAFBIEQHAMSQBB-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.34, ALogP 1.87, HBA 5, HBD 1, PSA 78.25, QED 0.88
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)N/N=C2\CCc3cccc(O)c32)c1
InChIKey: CBTUWQLNHVDSSD-XMHGGMMESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 1.38, HBA 5, HBD 3, PSA 107.86, QED 0.72
Compound (SMILES): Cc1nc2ccc(F)cc2c(N2CC[C@H](C(=O)N3CCn4c(nnc4C(F)(F)F)C3)[C@H](C)C2)c1C
InChIKey: RPIXMAROLKBRSG-DYVFJYSZSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 490.51, ALogP 4.11, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: VLPGAOXBMXGNGM-VWLOTQADSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of nanoluciferase-tagged AIMP2 DX2 isoform (unknown origin) expressed in human A549 cells measured after 4 hrs by luminescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.67, ALogP 5.14, HBA 6, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBIUADIJQPJQEZ-VIDOSBHOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 12173 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.5, ALogP 3.37, HBA 3, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2C3CC2CN(CC(F)(F)F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FVRYMEKSQUFZBC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.38, ALogP 0.98, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3cc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21
InChIKey: NCMOOMDVVQBDER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 452.56, ALogP 4.59, HBA 5, HBD 2, PSA 101.03, QED 0.61
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)(F)F)c3cc(N)ccc23)c1
InChIKey: ITTWPRPFFUCCJR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.41, ALogP 4.48, HBA 3, HBD 2, PSA 56.97, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: HNGBGJXSGVRPPS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54735
Assay: Inhibition of rat lung PDE5 using [3H]cGMP as substrate measured after 10 mins by scintillation counting method
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 405.48, ALogP 3.63, HBA 6, HBD 3, PSA 110, QED 0.45
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ncccc3F)n(C)c2c1
InChIKey: MBNCMOGJNSUGPR-GZAIGYLVSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.47, ALogP 2.5, HBA 6, HBD 3, PSA 100.27, QED 0.43
Compound (SMILES): COc1ccc(-c2c(Nc3cccc(C(N)=O)n3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: LHKWEPKIVTZYMR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 528.57, ALogP 5.27, HBA 7, HBD 3, PSA 127.4, QED 0.26
Compound (SMILES): Fc1cccc(N2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: MRUQKJACXWGSTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.57, ALogP 4.2, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): Nc1ccc2oc(N3CCOCC3)nc2c1
InChIKey: QOLUHUNFWRRDQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 7031 nM (pChEMBL 5.150000095367432)
Descriptors: MW 219.24, ALogP 1.25, HBA 5, HBD 1, PSA 64.52, QED 0.73
Compound (SMILES): COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1cc(O)c(O)c(O)c1
InChIKey: XPQSKXFEXSSBBY-ZDUSSCGKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 50210 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.41, ALogP 2.15, HBA 7, HBD 4, PSA 116.09, QED 0.42
Compound (SMILES): CC(NC/N=C/c1cnn(C)c1)c1ccc2ncccc2c1
InChIKey: BJQQULXKQNBAGE-GIJQJNRQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 55.1, QED 0.74
Compound (SMILES): N#Cc1ccc(C(=O)CSc2nccc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIKey: MRTAWDRTQCYMNF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 390.42, ALogP 3.77, HBA 7, HBD 2, PSA 115.97, QED 0.36