lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KWPIUUZKSFAMEN-WTDIWOMPSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 911.08, ALogP 2.61, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): O=S(=O)(Cc1cc(Cl)cc(Cl)c1)Nc1cncc(Br)c1O
InChIKey: SPJMEPGTPRTUNX-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 412.09, ALogP 3.8, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): N#CCC(=O)N1CCC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)C1
InChIKey: UMELHOMADMVMKP-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 394.4, ALogP 0.63, HBA 8, HBD 3, PSA 152.56, QED 0.59
Compound (SMILES): Nc1cc(OCc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: JXLDAJVJFJSORE-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 284.75, ALogP 4.05, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2c(C(C)(C)C)[nH]c3c(C(C)(C)C)cc(C(C)(C)C)cc23)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: IFYJMVOUVMBXJJ-AKHMGVOZSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1763.1
Compound (SMILES): CC(O)C(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: DIENBOUAPGFURA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 295.35, ALogP 2.27, HBA 6, HBD 2, PSA 83.82, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HZMZHJITSBANPP-PTQLHCGHSA-N
Target: C5a anaphylatoxin chemotactic receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P296
Assay: Displacement of [125I]-C5a from C5a2 receptor (unknown origin) expressed in Flp-In CHO cell membranes incubated for 1 hr by microbeta scintillation counting assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 898.12, ALogP 0.39, HBA 9, HBD 14, PSA 351.49, QED 0.03
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(F)cc2)cc1
InChIKey: OOFKDDOURVXYKY-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 498.58, ALogP 3.28, HBA 5, HBD 3, PSA 117.26, QED 0.44
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CCC(=O)NC)cc21
InChIKey: PITXRPCQRXBOCN-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 7.300000190734863)
Descriptors: MW 413.52, ALogP 4.02, HBA 4, HBD 2, PSA 67.15, QED 0.48
Compound (SMILES): C=Cc1ccncc1
InChIKey: KFDVPJUYSDEJTH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 105.14, ALogP 1.72, HBA 1, HBD 0, PSA 12.89, QED 0.53
Compound (SMILES): CC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3cnc4ccccc4c3)ccc21.O=C(O)C(F)(F)F
InChIKey: VLZAXVJRRJTXMP-VYVVXECBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 522.65, ALogP 4.63, HBA 5, HBD 3, PSA 108.55, QED 0.34
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCc1cc(Cl)ccc1Cl
InChIKey: GZPJLYAOAJINOY-JFIZPMTGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 9253 nM (pChEMBL 5.03000020980835)
Descriptors: MW 520.54, ALogP 8.23, HBA 4, HBD 0, PSA 47.89, QED 0.29
Compound (SMILES): CC(Oc1cc(-c2cn[nH]c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: VPUZUVOAKUROBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human recombinant N-terminal hexahistidine tagged JAK1 JH1 catalytic domain (854 to 1154 residues) expressed in baculovirus infected Sf9 cells using Tyr6 peptide as substrate incubated for 30 secs under shaking condition measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.77, ALogP 3.99, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): CC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: OPUSYVWGYWIQQV-AZUAARDMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 479.94, ALogP 1.76, HBA 6, HBD 2, PSA 135.87, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1OC
InChIKey: DFHSEXDIDQFXEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 51240 nM (pChEMBL 4.289999961853027)
Descriptors: MW 502.55, ALogP 3.92, HBA 7, HBD 2, PSA 115.31, QED 0.38
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1cccc(OCCCF)c1-3.Cl
InChIKey: GVZLWKFRXXBATQ-VEIFNGETSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.48, ALogP 4.97, HBA 3, HBD 0, PSA 21.7, QED 0.64
Compound (SMILES): CCN(CC)CCOc1ccc(C(C)=O)c(O)c1
InChIKey: GSEKSMQEVWHIIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 251.33, ALogP 2.32, HBA 4, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CCC(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: LODQKWRODROUNB-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 372.43, ALogP 3.27, HBA 5, HBD 2, PSA 97.97, QED 0.69
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccnc5[nH]ccc45)cc3s1)CCNC2
InChIKey: RJJPZKPJJXFMBJ-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 532.7, ALogP 4.78, HBA 8, HBD 4, PSA 103.96, QED 0.2
Compound (SMILES): COC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CCC3)nc1
InChIKey: PUKLALZPIDZYIS-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 271.28, ALogP 1.11, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1F
InChIKey: HYCUROJFMCMJHX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.44, ALogP 3.36, HBA 7, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OC4COC4)cc3)n(C)c2c1
InChIKey: KHZZDAYBMJWIJT-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 504.99, ALogP 3.35, HBA 7, HBD 1, PSA 103.7, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=C[C@H](O)[C@H]4O)nc2c1
InChIKey: NYOSMIIPIQXLMM-WMZOPIPTSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Activation of human utrophin-1 in mouse mdx myoblasts by H2K-mdx utrnA-luc assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 371.41, ALogP 2.71, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1
InChIKey: YMFBHEDACJJXCU-GKTLAHRSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.52, ALogP 7.3, HBA 4, HBD 2, PSA 48.78, QED 0.23
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)cc1F)c(C)n2C
InChIKey: YRRKKLZILKWROK-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 547.59, ALogP 6.53, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: GACHCUZXVHXXQE-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 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.4, ALogP 6.38, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4c4ccccc4c3c2)[nH]1)C(C)C
InChIKey: FNIDLYWHLYWABH-YKKXUYLKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a H77 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 812.97, ALogP 8.01, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(CO)ccc4c23)cccc1-n1cnc2ccccc2c1=O
InChIKey: BLCYNCYEVKSIKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.52, ALogP 4.59, HBA 5, HBD 3, PSA 114, QED 0.35
Compound (SMILES): O=C(c1ccccc1)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(C(F)(F)F)cc2)nc2ccccc21
InChIKey: UZCXALMLWYOKCO-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 25650 nM (pChEMBL 4.590000152587891)
Descriptors: MW 508.5, ALogP 7.26, HBA 5, HBD 0, PSA 52.71, QED 0.25
Compound (SMILES): Cn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CCO)c3c2)n1
InChIKey: MRBACDWURJHZSS-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 7.300000190734863)
Descriptors: MW 467.53, ALogP 3.3, HBA 7, HBD 3, PSA 105.2, QED 0.34
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: NFTUGDGISMGINY-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 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 472.97, ALogP 3.75, HBA 8, HBD 0, PSA 68.54, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cccc(COc2cc(CN)ncn2)c1.O=C(O)C(F)(F)F
InChIKey: AWISIENMOOIAOO-UHFFFAOYSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 286.33, ALogP 1.22, HBA 5, HBD 1, PSA 81.34, QED 0.89
Compound (SMILES): CN1CCN(c2sc(NC(=O)c3ccc(-c4ccccc4)o3)nc2C2CCC2)CC1
InChIKey: OYNOJBZFSIUFAL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 422.55, ALogP 4.67, HBA 6, HBD 1, PSA 61.61, QED 0.65
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CC[C@H](c3cc(Cl)ccc3C(F)(F)F)OC1=O)c1nc-2c(Cl)[nH]1
InChIKey: DGKOYNLOZRECKC-GJPQJNHISA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 652.46, ALogP 7.88, HBA 6, HBD 3, PSA 125.65, QED 0.25
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc([N+](=O)[O-])c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: ZEGUPMVODKEERK-OUUBHVDSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.4, ALogP 0.58, HBA 8, HBD 4, PSA 151.39, QED 0.39
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC)nc(OC(C)C)c2)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1
InChIKey: YRQDDNXIWWPEKJ-ZQWAWDFXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 601.7, ALogP 4.69, HBA 11, HBD 1, PSA 132.08, QED 0.23
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(Cl)cc2)n2cc[nH]c(=O)c12
InChIKey: SRBAXTZVZNTPTI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 443.91, ALogP 4.42, HBA 5, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): NC(=S)c1cccc(-c2ccc(OCCOCCNC(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)c3[nH]ccc23)c1
InChIKey: OHRRTPGBVVMXQZ-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 826.93, ALogP 6.95, HBA 10, HBD 6, PSA 194.46, QED 0.03
Compound (SMILES): COc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: DWZQZUULIDASJG-NXMUYZBISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 445.56, ALogP 4.26, HBA 5, HBD 1, PSA 77.68, QED 0.53
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CC[C@H](N)C4)cc3n2)cc1Cl
InChIKey: SGJRNXFWXKGOOW-INIZCTEOSA-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 = 31.8 nM (pChEMBL 7.5)
Descriptors: MW 443.98, ALogP 3.53, HBA 7, HBD 1, PSA 68.26, QED 0.54
Compound (SMILES): COc1cc(C)c(-c2cn3ccc(N4CCN(S(=O)(=O)C5CC5)C(CO)C4)cc3n2)cc1Cl
InChIKey: MONGSPGJDQISFL-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 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 491.01, ALogP 2.95, HBA 7, HBD 1, PSA 87.38, QED 0.57
Compound (SMILES): O=S(=O)(NCc1ccc(-c2ccc(F)cc2F)cn1)c1cc2cc(Br)ccc2[nH]1
InChIKey: IWEKNTSZHORYLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.32, ALogP 4.75, HBA 3, HBD 2, PSA 74.85, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: NNLBQKKBBLNWHG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.48, ALogP 2.74, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): Cn1cc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)c(F)c2)cn1
InChIKey: UMCQIHGZCKELTJ-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 313.34, ALogP 1.51, HBA 5, HBD 1, PSA 73.95, QED 0.87
Compound (SMILES): Oc1nc(-c2ccccn2)nc(O)c1Cc1ccccc1
InChIKey: YVNATZNDIHZEFR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 2.54, HBA 5, HBD 2, PSA 79.13, QED 0.77
Compound (SMILES): O=C1Nc2c(Cl)cccc2S(=O)(=O)N1
InChIKey: LHWAXFMPTHUVQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 930.2 nM (pChEMBL 6.03000020980835)
Descriptors: MW 232.65, ALogP 1.16, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(C)(C)c1nn(-c2ccc3ccccc3c2)c(N)c1C(N)=O
InChIKey: BCNGQUPLECUVCC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.39, ALogP 3, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): Cl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCCCC3)ccc21
InChIKey: XWGUEQLJYRJVFA-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.49, ALogP 4.17, HBA 5, HBD 1, PSA 67.48, QED 0.64
Compound (SMILES): O=C(NCC1CCCCC1)Nc1ncc([N+](=O)[O-])s1
InChIKey: VBKKNDVFPAIPBD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 284.34, ALogP 2.75, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C(OC3=O)C2=O
InChIKey: WXHCWOOFKNPNJE-IZVBFETMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 342.39, ALogP 2.34, HBA 5, HBD 0, PSA 77.51, QED 0.42
Compound (SMILES): Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(I)cc1
InChIKey: RNNFPEPWLCUGPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.31, ALogP 5.49, HBA 3, HBD 2, PSA 58.56, QED 0.45
Compound (SMILES): CCC(O)(C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1)C(F)(F)F
InChIKey: MFFFQNABZRGATB-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 452.44, ALogP 2.07, HBA 7, HBD 2, PSA 108.52, QED 0.63
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccc(F)cc2F)CC1
InChIKey: FJXRHQMYUOVNNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 7.4 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 390.45, ALogP 4.88, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
InChIKey: LCAKZDTYAJEGJC-QPYQJHIMSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 channel expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 348.48, ALogP 3.85, HBA 3, HBD 2, PSA 74.6, QED 0.74
Compound (SMILES): N#CN1CCOC(C(=O)Nc2ccc(-c3ccccc3)cc2)C1
InChIKey: BVHBQNYXBZCWFG-UHFFFAOYSA-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 307.35, ALogP 2.47, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): COc1cnc(C(=O)Nc2cnc(C)cc2N2CCC(Oc3ccc(F)cc3F)CC2)cn1
InChIKey: NFSPFWOJOPZLOD-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 455.47, ALogP 3.77, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(OC(F)F)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: MMXDILQQJLNYAP-PLWWYIFASA-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 414.32, ALogP -1.17, HBA 11, HBD 3, PSA 177.7, QED 0.52
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)CCOc3ccc(-c4ccc5[nH]ccc5c4)cc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: XEXBKAGCBJCKDO-PZRLIMIGSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 749.85, ALogP 5.94, HBA 12, HBD 3, PSA 179.91, QED 0.1
Compound (SMILES): CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@H](O)C(C)(C)O)CC[C@]3(C)C[C@H]12
InChIKey: ZCYAUPOUCSSQGA-WBBAMFPJSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.56, ALogP 4.02, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): Cc1sc(C(=O)N[C@@H]2CCCC[C@@H]2N)cc1-c1cnn2cc(-c3cnn(C)c3)cnc12
InChIKey: HZYWBSPIPUYOAD-RBUKOAKNSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of full-length recombinant human GST-tagged MARK3 expressed in baculovirus expression system using biotinylated-Cdc25C peptide substrate measured after 2 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.56, ALogP 3.17, HBA 8, HBD 2, PSA 103.13, QED 0.51
Compound (SMILES): O=c1cc(OCCCCN2CCN(c3ccccc3)CC2)c2ccccc2o1
InChIKey: ZVEYIWLSHXCZGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 378.47, ALogP 3.77, HBA 5, HBD 0, PSA 45.92, QED 0.46
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc(C(C)NC(=O)c2cc3c(Cl)cc(I)cc3n2C)cc1
InChIKey: YWYQXNJTVIAHEM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 574.82, ALogP 3.87, HBA 6, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: PLIFCUKBYLYPTP-JUNIVEESSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1612.77
Compound (SMILES): COc1c(-c2ccc(Cl)c(Cl)c2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: WYGKWLHNSMGEAG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 520.37, ALogP 6.46, HBA 4, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1
InChIKey: LOMLRBVYEJFUID-BSJXLVFVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta2 nAChR expressed in Xenopus laevis oocytes after 4 to 5 days at -60 mV holding potential by patch clamp assay
Measurement: EC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.27, ALogP 1.92, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4cccc(F)c4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: ASWGUDOBPNZODI-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli BL21 (DE3) pre-incubated for 10 mins before addition of GPP and [14C]-IPP by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.44, ALogP 4.96, HBA 5, HBD 3, PSA 95.34, QED 0.36
Compound (SMILES): CCONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: PRTLJYLUVDJKCL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (40 to end residues) (unknown origin) using alpha-KG as substrate after 120 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 445.33, ALogP 4.47, HBA 8, HBD 2, PSA 97.74, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)[O-])c2noc(-c3cc(CCC(C)C)on3)c2C2CC2)c(Cl)c1.[Na+]
InChIKey: NIOYFZSNTLILBM-FERBBOLQSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgamma LBD transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.02, ALogP 6.73, HBA 6, HBD 2, PSA 118.46, QED 0.28
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cncc(F)c3)CC2)ccc1C(=O)O
InChIKey: WKQLAQKNCSFEFA-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 450.47, ALogP 2.92, HBA 5, HBD 1, PSA 95.74, QED 0.66
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: VMFMCDJLBJWACL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 serine protease using Bz-Nle-Lys-Arg-Arg-AMC as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 406.46, ALogP 3.85, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): N#CN1CCC(NC(=O)C2CC(=O)N(Cc3ccc(F)cc3F)C2)C1
InChIKey: ASCMMZDWRGMGAZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity 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 0.001 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 Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. 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 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.35, ALogP 0.98, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cn3)C[C@@]2(O)CN)cc1F
InChIKey: IQEGRQYYSXOUJI-RDJZCZTQSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.86, ALogP 0.89, HBA 7, HBD 2, PSA 129.54, QED 0.73
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCCC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JBYAQPNKTKJVCP-DPODCYPTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat MOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 165.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 526.72, ALogP 5.69, HBA 5, HBD 0, PSA 34.17, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccnc(C)c4)nn23)c(F)c1
InChIKey: MPWWLQIIISGPIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 407.41, ALogP 2.93, HBA 7, HBD 1, PSA 104.63, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Cc2cccc3ccccc23)cn1)NO
InChIKey: DTNVLAIWDVXDJR-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHK-K(Ac) as substrate by homogeneous fluorescence release assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.37, ALogP 2.93, HBA 4, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: FXKMDFMOXSKKIB-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 4, PSA 129.65, QED 0.25
Compound (SMILES): CN(c1cccc2c1CN(c1nc(Nc3cc(Cl)cc(C(F)(F)F)c3)ncc1C(F)(F)F)C2)S(C)(=O)=O
InChIKey: ORYXVECZPVQHSH-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.93, ALogP 5.83, HBA 6, HBD 1, PSA 78.43, QED 0.39
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NC[C@H](NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: UKWMEQZENRUSPF-QWRGUYRKSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.24, ALogP 0.09, HBA 5, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): COc1cc(C(N)=O)cc2nc(NC(=O)c3cc4ccccc4n3C)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: JCMZLTFRQLZPKM-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.61, ALogP 4.2, HBA 8, HBD 3, PSA 142.5, QED 0.22
Compound (SMILES): COc1ccccc1-c1ccc2sc(-c3c(NC(=O)CCNC(C)C)sc4c3CCNC4)nc2c1
InChIKey: XOQHDNFSUAKQOW-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 506.7, ALogP 5.67, HBA 7, HBD 3, PSA 75.28, QED 0.29
Compound (SMILES): O=C(c1c2c(nn1-c1ccc(O)cc1)CCC(NCCc1ccccc1)C2)N1CCCCC1
InChIKey: NKJRGQRURURYMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 444.58, ALogP 3.89, HBA 5, HBD 2, PSA 70.39, QED 0.61
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc3[nH]ccc3c2)CC1
InChIKey: NYYVPFBZAVQNMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 388.47, ALogP 3.49, HBA 3, HBD 2, PSA 64.36, QED 0.55
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCOCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MHKBFTGGAOGBOW-WACDCVNISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 1833.02
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ncccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: WITKOOSDPDRQHM-NXCFDTQHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 654.75, ALogP 2.16, HBA 10, HBD 4, PSA 189.15, QED 0.2
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(CN)CC4)nc3n2)cc1Cl.Cl.Cl
InChIKey: SHAQBXADYZCNEK-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 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 401.9, ALogP 3.24, HBA 7, HBD 1, PSA 77.91, QED 0.71
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)C(=O)N(CC1=CC=CC1)C(=S)C2
InChIKey: WSHGYSCRZLGAQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.53, ALogP 3.47, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN(C)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1F
InChIKey: RKJHFHALRYZXCS-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 545.66, ALogP 3.88, HBA 7, HBD 0, PSA 77.81, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(Sc2ncc(-c3ccccc3)s2)cc1
InChIKey: SZHNJTRYMUPMCD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.42, ALogP 4.08, HBA 5, HBD 2, PSA 62.22, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@H]2CCCC3CCCCC32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-PBTHZLADSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): c1ccc(CNc2nnc(CCSCCc3nnc(NCc4ccccc4)[se]3)[se]2)cc1
InChIKey: DHKRHCXXURTCNO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 562.46