lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccc(N3CCOCC3)cn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: GQSCXDOEZOPYDR-DTXPUJKBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 811.2, ALogP 3.8, HBA 9, HBD 4, PSA 168.06, QED 0.12
Compound (SMILES): COCCNc1c(-c2ccco2)nc2ccc(C(=O)OC)cn12
InChIKey: CDXTYDINQHXFNP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 21780 nM (pChEMBL 4.659999847412109)
Descriptors: MW 315.33, ALogP 2.44, HBA 7, HBD 1, PSA 78, QED 0.56
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2c(F)cc(F)cc2F)CC1
InChIKey: NFNDENVYLRBLMY-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 485.47, ALogP 2.69, HBA 8, HBD 1, PSA 99.31, QED 0.57
Compound (SMILES): NCCN[C@H]1CC[C@@H](CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIKey: PFZUWUXKQPRWAL-BJJXKVORSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of bacterial NDM-1
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 389.26
Compound (SMILES): Cc1c(C(=O)N2CC(CNC(=O)OC(C)(C)C)C2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: YAUMRVATHLKQHC-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.52, ALogP 2.08, HBA 8, HBD 2, PSA 122.21, QED 0.64
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(-c4cnn(C)c4)cc3n2C)cc1
InChIKey: KWZGGJASGXKUBZ-QGZVFWFLSA-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 = 1929 nM (pChEMBL 5.710000038146973)
Descriptors: MW 557.07, ALogP 4.45, HBA 8, HBD 1, PSA 112.29, QED 0.32
Compound (SMILES): CN1CCN(CCCOc2ccc3nccc(Oc4ccc(NS(=O)(=O)c5ccccc5C(F)(F)F)cc4F)c3c2)CC1
InChIKey: ORYKUWTYMIBZGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 618.65, ALogP 6, HBA 7, HBD 1, PSA 84, QED 0.17
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc(F)c2c(ccn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)c1C
InChIKey: NLTLIRTVOAXADO-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at full length human recombinant GCGR transfected in HEK293 cells assessed as inhibition of glucagon-stimulated cAMP by by LANCE assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 568.61, ALogP 7.92, HBA 3, HBD 2, PSA 71.33, QED 0.2
Compound (SMILES): O=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)c1ccccn1
InChIKey: CITHENRVKXPDCU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 in human A549 cells incubated for over night by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.43, ALogP 4.14, HBA 3, HBD 3, PSA 66.05, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: OBMAVWKQHQVNAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from recombinant human D2L receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 471.6, ALogP 4.83, HBA 5, HBD 0, PSA 53.09, QED 0.33
Compound (SMILES): O=C(NCc1cccc(F)c1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: KCGGRDYKNXZCNO-SFHVURJKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.34, ALogP 1.61, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)ccc1C(=O)O
InChIKey: CKLFARXNKDBTOE-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 446.5, ALogP 4.51, HBA 4, HBD 2, PSA 99.84, QED 0.6
Compound (SMILES): Cc1c(N2C[C@@H](C)N(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: CKHTVWRHUUKZSV-CALCHBBNSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 573.12, ALogP 3.85, HBA 7, HBD 1, PSA 103.17, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCCCCCCCC(=O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: LAKAHZATDDNMLP-YWVZQWNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by Gly-Pro-7-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 168.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 875.04, ALogP 3.03, HBA 13, HBD 8, PSA 241.63, QED 0.05
Compound (SMILES): CC(C)(C)C(=O)N1CCCC1c1ccccc1
InChIKey: QBQORKAWEPJCSG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 231.34, ALogP 3.4, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: ZWMOHKAOINKCSP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 352.48, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ccnc(N6CCNC(C)C6)n5)CC4)cc3n2)cc1Cl
InChIKey: KAFPPPKYNFSWQQ-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 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 549.08, ALogP 3.59, HBA 10, HBD 1, PSA 83.29, QED 0.39
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccccc3)c3ccc(F)cc23)[nH]1
InChIKey: AGBGFWNSUFXEPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 3.67, HBA 5, HBD 2, PSA 96.85, QED 0.53
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: DKLHCGKMWFTIIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 237.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.86, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): COc1ccccc1Cc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
InChIKey: BXKRZXOFFXHLMM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expressed in Baculovirus-infected insect cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.58, ALogP 3.55, HBA 7, HBD 2, PSA 110.64, QED 0.49
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4cccnc4)CC3)n[nH]c2N1
InChIKey: LIXQONFUJBFYGI-UHFFFAOYSA-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.36, ALogP 2.28, HBA 5, HBD 3, PSA 94.14, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: AHWCHVWBLMKRCO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.74, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1cc(OC)c2nnc3c(c(C4CC4)nn3C)c2c1
InChIKey: NMEMPMNASHVNKZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal His-tagged PDE10A2 expressed in HEK293 cells using cAMP as substrate measured after 60 mins
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 284.32, ALogP 2.41, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C
InChIKey: PWYKURSOQPCEIO-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant human full-length GST/His-fused CDK8/CycC expressed in Sf9 insect cells using RBER-IRStide as substrate after 1 hr in presence of [gamma33P-ATP] by microbeta scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 331.42, ALogP 4.93, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(Cn1ccnc1)c1ccc(Cl)c(Cl)c1Cl
InChIKey: GBJGCFUUYUYALL-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 2103 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.55, ALogP 3.73, HBA 3, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: MMHKLMZIAGFWMY-FQKBXTFRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 1814.64
Compound (SMILES): Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Oc4cncc(Cl)c4)cc([N+](=O)[O-])c3)nn12
InChIKey: SJDOFRMVMCMKFP-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 500.9, ALogP 5.71, HBA 8, HBD 1, PSA 124.55, QED 0.23
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCCC(=O)O)c2)ncn1
InChIKey: AVSZURKOLQNLJN-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 330.34, ALogP 1.32, HBA 6, HBD 3, PSA 127.43, QED 0.62
Compound (SMILES): O=C(c1cocn1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: AFMVRVIXWIUOFA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 2.49, HBA 5, HBD 0, PSA 79.01, QED 0.85
Compound (SMILES): c1cncc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)c1
InChIKey: AGASIYCHLOAQQU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli pre-incubated for 5 mins before regenerating cofactor solution addition using Ethoxyresorufin as substrate by fluorescence assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 402.5, ALogP 2.9, HBA 7, HBD 0, PSA 67.27, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)COc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc32)cc1
InChIKey: UUMBEPOHYKDRGD-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 539.97, ALogP 5.41, HBA 6, HBD 1, PSA 97.83, QED 0.33
Compound (SMILES): CC(=O)c1ccc2cncc(N3CCN(c4ccc5cnn(C)c5c4)CC3)c2c1
InChIKey: AWUGYMJLMKPPCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Binding affinity to CDK8 (unknown origin)
Measurement: Kd = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.47, ALogP 3.65, HBA 6, HBD 0, PSA 54.26, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)s1
InChIKey: PLLDNGSQDXHYQI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.47, ALogP 3.47, HBA 6, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LRHXYBOTXQKXCG-VWOPYOETSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3710.2
Compound (SMILES): N#Cc1cccc(-c2cc(NC(=O)C[C@H]3CCN(C#N)C3)no2)c1
InChIKey: BLSBCDNDLMGYHI-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 321.34, ALogP 2.34, HBA 6, HBD 1, PSA 105.95, QED 0.87
Compound (SMILES): CCc1ccc(C(=O)/C=C/C2=Cc3ccccc3OC2)cc1
InChIKey: XEVKFXUYKSVTSI-FMIVXFBMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.36, ALogP 4.46, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIKey: XYNBHIXLWLVKIV-LEAFIULHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 459.59, ALogP 4.43, HBA 5, HBD 2, PSA 86.47, QED 0.57
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3cccnc3)cc2n1
InChIKey: MKMFXQXRCJMEMC-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 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 361.38, ALogP 2.81, HBA 5, HBD 1, PSA 86.17, QED 0.59
Compound (SMILES): CC(C)Cn1cc(NC(=O)NC2CCCCC2)c2ccccc2c1=O
InChIKey: OYQDDACYIULDED-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 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 341.46, ALogP 4.11, HBA 3, HBD 2, PSA 63.13, QED 0.88
Compound (SMILES): Nc1ncnn2ccc(-c3ccnn3C3CCCCC3)c12
InChIKey: PZOSGSMLROCJNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 282.35, ALogP 2.68, HBA 6, HBD 1, PSA 74.03, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(CCNC(=O)CCCNC(=O)c3cccc(C(=O)NCCCC(=O)NCCN([C@H](CCN4C(=O)c5ccccc5C4=O)C(=O)NO)S(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)c3)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)NO)cc2)cc1
InChIKey: DRXVUBODYFAEED-FNSAWIKJSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MT1-MMP catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 min by fluorometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1405.53
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CCO)CC3)cc2O1
InChIKey: PUCGCLGXRSNVHZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant full length His6-tagged IRAK4 expressed in baculovirus expression system using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 90 mins by fluorescence polarisation assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.52, ALogP 1.81, HBA 8, HBD 2, PSA 95.23, QED 0.63
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnnc3)cc2)c1
InChIKey: FCHCWQPKXAUAEQ-CQSZACIVSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-WDBMUBOCSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 3411 nM (pChEMBL 5.46999979019165)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): Cc1c(-c2nnc(SCC(=O)c3ccccc3)[nH]2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HAPZIFGHFJJEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 3198.6 nM (pChEMBL 5.5)
Descriptors: MW 455.53, ALogP 1.98, HBA 9, HBD 2, PSA 149.51, QED 0.32
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@](C)(O)CC3)cnc2c1
InChIKey: SYYSNISMCCWUHQ-PPUGGXLSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 314.39, ALogP 2.67, HBA 4, HBD 2, PSA 71.45, QED 0.91
Compound (SMILES): Cl.Cl.Cl.Cn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: VTVQUKPECRITMQ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.42, ALogP 2.85, HBA 7, HBD 1, PSA 90.87, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)nc1
InChIKey: VUEWGNVFAGRIAI-AWEZNQCLSA-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 328.42, ALogP 1.99, HBA 5, HBD 0, PSA 69.46, QED 0.77
Compound (SMILES): O=C(O)COc1ccc(OCc2ncc(-c3ccccc3)o2)cc1F
InChIKey: WTUXRPBTVNRGHV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.31, ALogP 3.52, HBA 5, HBD 1, PSA 81.79, QED 0.71
Compound (SMILES): COc1cccnc1C1CCN(C2CCCN(c3cncc(C)n3)CC2)CC1
InChIKey: HUWYBEWGYFKEDJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human Muscarinic acetylcholine receptor M4 expressed in HEK cells co-expressing Glosensor construct assessed as decrease in isoproterenol-induced cAMP accumulation incubated for 7 mins in presence of isoproterenol by Glosensor cAMP reagent/plate reader based luminescence assay
Measurement: EC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 381.52, ALogP 3.43, HBA 6, HBD 0, PSA 54.38, QED 0.81
Compound (SMILES): CC(C)CNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: SIOGLHVKIIFXRC-GSDHBNRESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 574.76, ALogP 3.73, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1OC
InChIKey: KSHKNYSFVBTJJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.87, ALogP 5.35, HBA 5, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4cccc(Cl)c4Cl)CC3)C2=O)cc1OC
InChIKey: PSZLBYHCRLTRDX-CYVLTUHYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.43, ALogP 4.12, HBA 6, HBD 1, PSA 74.35, QED 0.42
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: ZVTCZQHVHXXASJ-YUFZHLOYSA-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1575.82
Compound (SMILES): O=C(NCCOc1cccc(Cl)c1)C(F)(F)F
InChIKey: ZNTNKDAIERWYIG-UHFFFAOYSA-N
Target: Phosphopantetheine adenylyltransferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6I6
Assay: Inhibition of Escherichia coli PPAT after 5 mins by reverse ATP-generating-luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.63, ALogP 2.4, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: ANGOSJOVUWXMQO-HSZRJFAPSA-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 448.52, ALogP 3.07, HBA 5, HBD 3, PSA 122.53, QED 0.22
Compound (SMILES): Cc1cccc2c1C(=O)[C@@H]1[C@H]3CCC(=O)N3CC[C@H]1O2
InChIKey: OOLVDTFZFJPPGR-IXPVHAAZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human erythrocyte BuChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 271.32, ALogP 1.95, HBA 3, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): NC(=O)c1cnc2c(F)cc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: BUAKQGPABFPJOT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.4, ALogP 3.13, HBA 5, HBD 2, PSA 90.13, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2cccnc2SC3)cc(OC)c1OC
InChIKey: KFZWIXQYULNELN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human KDR incubated for 1 hr using Tyr1 substrate by fluorimetry based Z'-LYTE-Tyr1 Peptide assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.45, ALogP 3.91, HBA 8, HBD 1, PSA 78.39, QED 0.71
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)ccc2n1
InChIKey: DBIVQAKEOICKHV-GFCCVEGCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.53, ALogP 5.14, HBA 6, HBD 2, PSA 97.97, QED 0.38
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(NCc5ncc[nH]5)cc4)cc3n2)cc1Cl
InChIKey: GDOCJIFZWFCVBW-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.94, ALogP 5.67, HBA 6, HBD 2, PSA 76.47, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c2cccc(Oc3ccnc(C#N)c3)c21
InChIKey: OPLYKCXJZZNTQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 reverse transcriptase in HIV1 infected HEK293T cells harboring luciferase gene assessed as reduction in viral infection after 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 280.29, ALogP 2.41, HBA 5, HBD 1, PSA 83.7, QED 0.8
Compound (SMILES): Cc1cc(OC2CCSC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: VTQDYTOSHZFXSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 335.45, ALogP 3.29, HBA 6, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: QGZDOZMVSFIRFV-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 760.54, ALogP 4.62, HBA 7, HBD 4, PSA 155.59, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1cc2c(cc1F)N(C)C(=O)[C@@H](C)N2C1CCCC1
InChIKey: APAQHFNUDRAUJT-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 510.61, ALogP 4.29, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NCc1cncc(-c2ccc[nH]2)c1
InChIKey: YEPVECGOLOSJGA-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of kinase tracer 178 binding to recombinant human His-tagged DDR1 expressed in baculovirus infected Sf9 cells incubated for 1 hr by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 450.46, ALogP 6.27, HBA 3, HBD 3, PSA 69.81, QED 0.32
Compound (SMILES): Cn1c(=O)n(CCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: ZHOKGRSOBIVAGC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat brain membranes after 120 mins in presence of (+)-pentazocine by radioligand binding assay
Measurement: Ki = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 382.48, ALogP 3.08, HBA 5, HBD 0, PSA 33.41, QED 0.61
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4cnnc4C3)cc1)C2=O
InChIKey: ADPSUSDFXYSLEX-YVLHZVERSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 415.41, ALogP 1.65, HBA 7, HBD 1, PSA 120.41, QED 0.65
Compound (SMILES): COc1ccc(-c2c(C)[nH]c3c(N4CCC(F)(F)C4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: KHOUYJXZKHLWIN-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 436.46, ALogP 4.52, HBA 5, HBD 1, PSA 62.63, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)c(F)c3)nccc21
InChIKey: HTZHPXKKPOLGTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of purified recombinant VEGFR2 kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 22910 nM (pChEMBL 4.639999866485596)
Descriptors: MW 539.54, ALogP 6.16, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)Nc3cc(C#N)ccc3N3CCC(Oc4ccc(F)cc4F)CC3)cnc12
InChIKey: HWFDWYNUWIFBTL-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.52, ALogP 4.45, HBA 7, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)cc1
InChIKey: UYUSCGXXXJALOP-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N4CCCCC4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: MSVUEWKJQGSLKC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 395.42, ALogP 1.5, HBA 5, HBD 4, PSA 145.17, QED 0.53
Compound (SMILES): C=C1CC[C@H]2/C(C)=C\C[C@@H]3[C@H](C(C)C)CC(=O)[C@@]3(C)C[C@@H]12
InChIKey: CJYSHXOWQJASKY-OPZMZFLOSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90 alpha by Surface plasmon resonance analysis
Measurement: Kd = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.46, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: GTTCVTBMWRLFQC-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 536.1, ALogP 3.47, HBA 8, HBD 0, PSA 79.62, QED 0.39
Compound (SMILES): Cc1cc2c(NC(=O)/C=C/c3ccccc3)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: QXJKIOPHSCQUNP-FOCLMDBBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 447.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 515.62, ALogP 6.07, HBA 6, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(OCCCCCF)cc2)cc1
InChIKey: LXWCLFCLBYYKME-GMAHTHKFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.5, ALogP 2.69, HBA 5, HBD 3, PSA 99.1, QED 0.25
Compound (SMILES): Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIKey: CRVFTNJJDRGAJH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.58, ALogP 5.87, HBA 4, HBD 0, PSA 41.37, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3C)[nH]2)cc1
InChIKey: ZXFVFHTWNPGBRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 3066.1 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.55, ALogP 2.29, HBA 9, HBD 2, PSA 149.51, QED 0.31
Compound (SMILES): O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(C3=CCCC3)ccc12
InChIKey: LJKPLYHODNXCAL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced YO PRO dye uptake preincubated for 20 mins followed by YO PRO dye and BzATP addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 404.89, ALogP 6.01, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(C(F)F)ccc23)c1
InChIKey: XKYPMQBBVOICOB-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 380.41, ALogP 5.54, HBA 2, HBD 1, PSA 30.95, QED 0.45
Compound (SMILES): CO[C@@H](C)c1c(Nc2ccc([C@@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2cc(Cl)nn12
InChIKey: NVGROBHDOYRPAN-RCDICMHDSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Human biochemical (TR-FRET) assay (high salt)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.03, ALogP 4.72, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccc2[nH]ccc2c1
InChIKey: AVJMRAJJKOSYMS-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant human full length Avi-tagged p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2(DE3) using 20 uM ATP as substrate incubated for 90 mins by ADP-glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.27, ALogP 1.79, HBA 4, HBD 3, PSA 96.69, QED 0.65
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIKey: PZRIKWNOAQZQDI-XNTDXEJSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 424.57, ALogP 5.05, HBA 4, HBD 0, PSA 78.24, QED 0.37
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccncc3)ccc12
InChIKey: JKMUQIDYQCRGCG-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.35, ALogP 3.01, HBA 5, HBD 1, PSA 89.63, QED 0.72
Compound (SMILES): COCCOP(=O)(Nc1cc(-c2ccc(Cl)cc2)sc1C(=O)O)c1ccc(C)cc1C
InChIKey: XZDUKZWMKICVTQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 479.92, ALogP 5.98, HBA 5, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): Cc1nc(C2CC2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: VTNRITAUTGDPOX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 282.35, ALogP 3.01, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): CCCCCCC(=O)c1cc(-c2ccc(CC(=O)O)cc2)c2nccn2c1
InChIKey: MMYRYMMKMUTPBB-UHFFFAOYSA-N
Target: Serine palmitoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15269
Assay: Inhibition of human SPT1 expressed in microsomes of HEK293 cells incubated for 1hr by LC/MS analysis
Measurement: IC50 = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 364.45, ALogP 4.78, HBA 4, HBD 1, PSA 71.67, QED 0.44
Compound (SMILES): c1ccc(C2CC2)c(-c2nn3cnnc3s2)c1
InChIKey: LICZJGKDJPTHHB-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 242.31, ALogP 2.73, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)C(=O)NCc1ccccc1
InChIKey: VUTSLBAEQXZJQU-ZLBDCPSSSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 547.65, ALogP 3.44, HBA 6, HBD 5, PSA 136.99, QED 0.22
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(=O)[nH]cnc21
InChIKey: WXUZDBRGJSWGID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 30 mins by TR-FRET assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 2.09, HBA 7, HBD 2, PSA 115.62, QED 0.59