lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCCCCNc2c3c(nc4c2CCCC4)CCCC3)CC1
InChIKey: BOTHFECTSJELMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.83, ALogP 7.52, HBA 5, HBD 1, PSA 40.63, QED 0.23
Compound (SMILES): CCc1noc(C)c1[C@@H]1C[C@@](C)(c2ccc(F)cc2F)N=C(N)S1
InChIKey: JTOVNNJAPHFIQX-YOEHRIQHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 351.42, ALogP 4.23, HBA 5, HBD 1, PSA 64.41, QED 0.9
Compound (SMILES): CN(C)CC/C=C/C(=O)Nc1cccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: OBLJDNHCDABTPO-KODGKZAJSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 598.53, ALogP 4.81, HBA 6, HBD 4, PSA 122.46, QED 0.25
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(S(=O)(=O)c1ccc(F)cc1)C3
InChIKey: IFSYYEGWQCBGLX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 499.59, ALogP 3.6, HBA 7, HBD 0, PSA 81.5, QED 0.41
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cc(OC)ccc4[nH]3)CC2)cc1
InChIKey: QWRGAWDCPBDPDE-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 409.49, ALogP 3.02, HBA 5, HBD 1, PSA 67.03, QED 0.65
Compound (SMILES): CN1CCOc2c1cnn1c(C(=O)Nc3ccccc3NC3CCNCC3)nnc21
InChIKey: JUXBTXLTMHHDCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.47, ALogP 1.37, HBA 9, HBD 3, PSA 108.71, QED 0.59
Compound (SMILES): CCNCc1cncc(-c2ccc3[nH]nc(-c4nc5c(F)cc(F)cc5[nH]4)c3c2)c1C
InChIKey: MEKASOQEXYKAKM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B (unknown origin) using histone H1 as substrate in presence of gamma[32P] ATP by phosphorimaging analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.45, ALogP 4.86, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(Br)c3c(N)ncnc32)c1
InChIKey: VYFMPYQADWSUHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.21, ALogP 2.34, HBA 6, HBD 2, PSA 98.72, QED 0.68
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(C)C6)C5)cn4)ncc3F)c21
InChIKey: NUQPUUVUEUDBEL-MRXNPFEDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 448.55, ALogP 3.66, HBA 8, HBD 1, PSA 75, QED 0.65
Compound (SMILES): Cc1nn(CCNCc2nc3ccccc3[nH]2)c(C)c1C(=O)NCc1ncccc1F
InChIKey: MRBVSVMDYWBAOK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 39745 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 2.63, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): CC(O)(COc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: LFFKNZYKGQZKAF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.31, ALogP 4.28, HBA 6, HBD 2, PSA 110.93, QED 0.36
Compound (SMILES): COC(=O)c1sc2nc3ccc(F)cc3cc2c1N
InChIKey: GFFAQKFGWNYDCS-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.29, ALogP 2.96, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): O=C1CC(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(=O)N1
InChIKey: AGHOOKDMLASOHW-UHFFFAOYSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.2, ALogP -0.39, HBA 6, HBD 1, PSA 126.69, QED 0.45
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)n2)o1
InChIKey: PGUPGZFVTDHFLO-OAHLLOKOSA-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-E1 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 432.48, ALogP 2.2, HBA 7, HBD 3, PSA 134, QED 0.15
Compound (SMILES): CC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: IUXJZFFXRRIOAN-UEYMUWAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 673.81, ALogP 3.23, HBA 8, HBD 4, PSA 172.03, QED 0.15
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(CCCN2CCOCC2)C2CCCN(S(C)(=O)=O)C2)n1
InChIKey: APJWTVTUWBZTPG-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 665.77, ALogP 1.95, HBA 13, HBD 0, PSA 131.28, QED 0.3
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](OCc2ccc3cccnc3c2)[C@@H](O)[C@H]1O
InChIKey: XXGFRJAJGGZRND-YDZRNGNQSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) as substrate after 1 hr in the presence of S-adenosyl-L-methionine by high throughput mass spectrometry
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 391.43, ALogP 1.81, HBA 8, HBD 3, PSA 119.31, QED 0.49
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1Cn1cc(Cn2c3ccccc3c3ccccc32)nn1
InChIKey: RJNAQNRGFPWUJO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin)
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.4, ALogP 3.35, HBA 8, HBD 0, PSA 96.6, QED 0.34
Compound (SMILES): O=C(O)[C@H]1CNC[C@@H](O)[C@@H]1O
InChIKey: SSMLJUWXZFXWSF-VPENINKCSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methylumbelliferone beta-D-glucuronide substrate addition at pH 5.5
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 161.16, ALogP -1.99, HBA 4, HBD 4, PSA 89.79, QED 0.36
Compound (SMILES): Nc1nc2ncccc2[nH]1
InChIKey: KXQPVJRJUJJWQJ-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of recombinant His-tagged MTH1 (unknown origin) expressed in Escherichia coli BL21(DE3) cells using dGTP as substrate incubated for 15 mins by malachite green dye based pyrophosphatase coupled colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 134.14, ALogP 0.54, HBA 3, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N)c5F)CC4)cc3n2)cc1Cl
InChIKey: DOTCUBPBCWQBBJ-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 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 482.95, ALogP 4.11, HBA 8, HBD 1, PSA 81.15, QED 0.46
Compound (SMILES): CC(Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12)C1CC1
InChIKey: UCAADRNQVSQFOL-KDFWFHNXSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 448.5, ALogP 0.12, HBA 11, HBD 3, PSA 168.47, QED 0.49
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2cccc(C)c2F)cc(-n2cccn2)c1
InChIKey: ZKJKLIXSBWZAQA-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.42, ALogP 2.25, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): CCCCNc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: BDPFVIMTWXKGQT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in HEK-Blue cells assessed as inhibition of CL075-induced NF-kappaB activation incubated for 1 hr followed by CL075-stimulation and measured after 24 hrs by quanti-blue SEAP assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.34, ALogP 4.44, HBA 4, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): CP(C)(=O)c1ccc2c(c1)[C@@H](O)[C@H]([C@H]1c3ccccc3-c3cncn31)CC2
InChIKey: RJQCTYSBEJJLJK-BWAGFHJFSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells after 24 hrs by NFK green reagent based assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.41, ALogP 4, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GJRWZZORZFKXQE-BIHRQFPBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin assessed as reduction in proteolysis activity in presence of fibrinogen after 90 mins by SDS-PAGE analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 654.79, ALogP -2.08, HBA 10, HBD 9, PSA 275.76, QED 0.03
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCCN3CCCCC3)s2)c1.Cl.Cl
InChIKey: RVRMOISZVRFRRJ-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 465.62, ALogP 5.5, HBA 6, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): Cc1c(C(=O)NCc2ccccn2)cnn1-c1ccc(Cl)cc1
InChIKey: GNXJKPMLNUGODD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 326.79, ALogP 3.16, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C/c2cc(Br)ccc2OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: CWNSIECFTJQYPQ-VTNSRFBWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 918.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 652.53, ALogP 4.46, HBA 10, HBD 1, PSA 151.9, QED 0.12
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cc(C)[nH]n4)ccc3s1)CCNC2
InChIKey: VQZQKAAAFPNYKH-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 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 496.66, ALogP 3.93, HBA 8, HBD 4, PSA 103.96, QED 0.26
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: SABDAURUMYTCEK-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 489.33, ALogP 4.53, HBA 8, HBD 2, PSA 111.22, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)OC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LQPRTGHIGLIEJO-FGZHOGPDSA-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-E1 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 567.58, ALogP 3.43, HBA 8, HBD 4, PSA 167.64, QED 0.06
Compound (SMILES): CCn1nccc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: APVMQSHUJUEZAW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1 cells assessed as stimulation of IRF3 pathway measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.56, ALogP 2.93, HBA 9, HBD 3, PSA 155.39, QED 0.26
Compound (SMILES): CN1CCN(C(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)CC1
InChIKey: MWECGTFNUMQVFN-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 345.83, ALogP 1.94, HBA 4, HBD 0, PSA 45.55, QED 0.85
Compound (SMILES): COc1ccc(-n2nc(C)nc2-c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1
InChIKey: KWXIDOJDCVMSLW-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by NADPH-generating system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 440.55, ALogP 5, HBA 5, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: PCZAPKFXBXOWRY-OITXHHBMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 405.89, ALogP 1.36, HBA 8, HBD 4, PSA 116.32, QED 0.57
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: PLAVSMPTDXATIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.6
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OC)cc(C(=O)NCCN)c2)o1
InChIKey: VTGLVUHAYVNQDP-QGZVFWFLSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 517.58, ALogP 1.49, HBA 8, HBD 5, PSA 176.23, QED 0.07
Compound (SMILES): FC(F)(F)Oc1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AYNXCVSHNGEPCV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 364.41, ALogP 4.34, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O.Cl
InChIKey: BKGLCXGRZULZOA-VZVPTEFRSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 410.64, ALogP 5.72, HBA 3, HBD 3, PSA 92.42, QED 0.17
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)nc2[nH]1)C(C)C
InChIKey: FQEQDYKVBZDKDA-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1b replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N(CC(=O)O)CC(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: HBSZSEDLJNFTLG-NHCUHLMSSA-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-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 588.61, ALogP 2.18, HBA 8, HBD 5, PSA 206.79, QED 0.06
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C4(O)COC4)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: MYHXWDCNPWNGBC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6 tagged BRD4 BD2 (352 to 457) residues expressed in Escherichia coli BL21(DE3) cells after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 505.55, ALogP 4.05, HBA 6, HBD 3, PSA 105.58, QED 0.37
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cnccc21
InChIKey: PEYOBKIXXLPKER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 pre-incubated for 10 mins and later treated with 100 nM CB-receptor agonist, CP55940 by Fluo-4-AM dye based calcium mobilization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc([C@H]3CCCCN3)[nH]c(=O)c2s1.Cl.Cl
InChIKey: KCGPTAZDEINSOJ-YQFADDPSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2 (1 to 298 residues)/Cyclin E (1 to 410 residues) expressed in baculovirus expression system using histone H1 as susbtrate after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.4, ALogP 2.5, HBA 5, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): Cc1c(NC(=O)COc2ccc3c(=O)ccoc3c2)cccc1NC(=O)c1ccc(N(C)C)cc1
InChIKey: NWXVEKCUIVCVHV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 4.44, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): CC(C)(F)CN1[C@@H]2C=CC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: PCKKIHGDLPBTJU-SAEWTEAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.5, ALogP 5.72, HBA 2, HBD 2, PSA 56.33, QED 0.37
Compound (SMILES): CCOc1ccc(CN(C)Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.O=C(O)C(F)(F)F
InChIKey: UVPPWKCLRRDADJ-YCBFMBTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in CHO cell membranes incubated for 1 hr by liquid scintillation counting assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 475.63, ALogP 4.23, HBA 5, HBD 3, PSA 87.82, QED 0.39
Compound (SMILES): C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc(-n5cccc5)c4s3)CC2)O1
InChIKey: ZCLCMIALYJYYNU-ZDUSSCGKSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 C387S mutant using FPR as substrate by Amplex Red dye-based fluorescence assay
Measurement: IC50 < 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 451.47, ALogP 4.2, HBA 7, HBD 0, PSA 56.59, QED 0.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GMCVFRQQOHKQTK-HPMMOBRVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 958.09, ALogP -0.52, HBA 10, HBD 8, PSA 286.99, QED 0.1
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5c(F)cccc5F)cc4F)c3cc2OC)CC1
InChIKey: GZVQZLVAKXRTHU-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin) using FAM-labelled peptide and ATP incubated for 10 mins by mobility shift assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCN(CC(=O)NCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)s2)o1
InChIKey: BXDZOYLPNAIDOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 869.04, ALogP 3.05, HBA 16, HBD 4, PSA 223.63, QED 0.07
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@]5(CCCNC5)C4)cc3)sc2n1
InChIKey: UBGTYXOXAHVQFB-VWLOTQADSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.62, ALogP 3.74, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)N1CCc2ccccc2C1
InChIKey: MXIQMKMLRNPBGN-CHQNGUEUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 purified from human HCT116 cells using Boc-LRR-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 634.82, ALogP 4.54, HBA 6, HBD 3, PSA 133.91, QED 0.25
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC(C)(C)CO)nc34)[nH]c21
InChIKey: DHZAZLLWSFQYML-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reduction in phosphorylation of biotinylated-BAD peptide at Serine 112 residue preincubated for 30 mins followed by substrate addition for 1 hr by HTRF assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 381.44, ALogP 1.92, HBA 6, HBD 4, PSA 112.04, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: WYTWNUZRDIDXCJ-CQJMVLFOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 651.77, ALogP -0.57, HBA 7, HBD 10, PSA 265.86, QED 0.05
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(F)ccc1N1CCCCC1
InChIKey: UBKLNIFGBDJHPL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 408.45, ALogP 3.32, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: VILBOPLLOHPBBF-AUEPDCJTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.93, ALogP 2.11, HBA 5, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)COc3ccc(-c4cnc5ccccc5c4)cc32)cc1
InChIKey: JEFAOAVTAGGVFO-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 PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 5.27, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C(C)(C)C(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: XBBXXDBMEOBASV-CYBMUJFWSA-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 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.43, ALogP 4.92, HBA 5, HBD 2, PSA 105.47, QED 0.49
Compound (SMILES): O=C(Cc1ccc(O)cc1)Oc1c(OC(=O)Cc2ccc(O)cc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIKey: SDIGVFNWRNLMNX-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human 6His-tagged SENP1 catalytic domain expressed in Escherichia coli preincubated for 15 mins followed by addition of SUMO1-AMC as substrate measured after 1 hr by fluorescence analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 594.57, ALogP 5.55, HBA 10, HBD 6, PSA 173.98, QED 0.08
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: USGQJDUNUQATFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.59, ALogP 4.91, HBA 4, HBD 2, PSA 81.43, QED 0.35
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: NIXDZSNCCISJBK-GRTSSRMGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): CC(=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)CCCCC2)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: SZIZFJSWMXQQKZ-PNJQHUDNSA-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 1674.86
Compound (SMILES): C/C(=C/C#N)c1ccc(Cl)cc1Cl
InChIKey: UNHBZLNCSUCMET-DAXSKMNVSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABA-A alpha1beta2gamma2S receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as increase in GABA-induced chloride current after 15 mins at -70 mV holding potential by two-microelectrode voltage clamp method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 212.08, ALogP 3.92, HBA 1, HBD 0, PSA 23.79, QED 0.65
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)NC3CCNCC3)cc2s1
InChIKey: MMCZPBUBUPXIQM-VNNZRSTGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase preincubated for 30 mins followed by Boc-QLR-AMC substrate addition by fluorescence assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 771.99, ALogP 0.38, HBA 11, HBD 10, PSA 275.41, QED 0.04
Compound (SMILES): COc1ccc(Oc2ccc(-c3cnc(-c4cc(O)c(O)c(Br)c4Br)o3)cc2)cc1
InChIKey: JDTJCJFAEBSGOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 > 37700 nM (pChEMBL 4.423999786376953)
Descriptors: MW 533.17, ALogP 6.75, HBA 6, HBD 2, PSA 84.95, QED 0.28
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)o2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: OXQTXJIDMWRZLX-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.85, ALogP 3.89, HBA 5, HBD 2, PSA 94.22, QED 0.66
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2ccc3c(c2)CCN3c2nccc(C3CC3)n2)C1
InChIKey: UUUIGNXIXREHHC-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 2.33, HBA 6, HBD 1, PSA 85.15, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SC[C@@H]1C1CCOCC1
InChIKey: PZCOYONDHXLHIX-OPAMFIHVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 477.54, ALogP 3.49, HBA 8, HBD 2, PSA 111.72, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)c1
InChIKey: WAFVXFIYLRQEBZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.73, ALogP 6.76, HBA 4, HBD 3, PSA 104.53, QED 0.15
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)cc1
InChIKey: HLGVBUMXLSDTEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.91, ALogP 3.67, HBA 4, HBD 1, PSA 57.8, QED 0.67
Compound (SMILES): CC(C)(O)C#Cc1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1[C@H]1CCCNC1
InChIKey: BAOKFBOYECPWHF-JTQLQIEISA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 395.29, ALogP 2.49, HBA 5, HBD 3, PSA 93.17, QED 0.68
Compound (SMILES): CS(=O)(=O)c1nccc(-n2cnnn2)n1
InChIKey: TWOJIRCYAGVSBO-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa PqsD
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 226.22, ALogP -1.14, HBA 8, HBD 0, PSA 103.52, QED 0.6
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)c3ccccc3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: HBBLHYDKBZWMMM-MKJFQXDLSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.64, ALogP 6.54, HBA 3, HBD 1, PSA 59.22, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: GMZLHKSEGJIFAH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: GCWDIQDHALXALA-RTBURBONSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using fluorescence labeled peptide as substrate and using 1 mM ATP by microfluidic based mobility shift assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.52, ALogP 2.56, HBA 6, HBD 2, PSA 90.46, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC(C(O)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: VKHDUEPMTXIRLG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.41, ALogP 1.53, HBA 6, HBD 2, PSA 104.11, QED 0.78
Compound (SMILES): CC(C)=CCc1cc(/C=C/C(=O)O)ccc1OC(=O)CCCc1ccccc1
InChIKey: GHNNGIVFHRQWEI-DTQAZKPQSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 378.47, ALogP 5.22, HBA 3, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)c2ccc(OCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: KCWJROIGSAMCNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of 3[H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 491.59, ALogP 6.85, HBA 5, HBD 0, PSA 51.91, QED 0.2
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCC[C@H](C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: SXEARXGUIYUIFF-BBQAJUCSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 502.57, ALogP 4.84, HBA 8, HBD 2, PSA 125.72, QED 0.33
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H]8C[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: TYKRKURWQMJOHX-FPDDLLIVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 881, ALogP 7.34, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): COc1cc(OC)cc(-c2cccc(C(=O)NCNC(=O)[C@H](CC3CCCC3)CN(O)C=O)c2)c1
InChIKey: BXDFQQDPFAUOGS-JOCHJYFZSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.57, ALogP 3.22, HBA 6, HBD 3, PSA 117.2, QED 0.18
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3C3CCCCC3)cc2)cc1CC(=O)O
InChIKey: DCYYUFVXDNUMPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 607.67, ALogP 7.43, HBA 6, HBD 1, PSA 86.35, QED 0.19
Compound (SMILES): CC(C)COc1ncc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc23)cc1Cl
InChIKey: GGGNZWFRACLHHE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.96, ALogP 3.55, HBA 7, HBD 1, PSA 103.18, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1C(N)=O
InChIKey: YXYNMHMVPRQKBT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.34, ALogP 1.81, HBA 6, HBD 2, PSA 119.67, QED 0.74
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: SHNOGRNWVUNUKY-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of hepatic lipase (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 390.47, ALogP 2.97, HBA 5, HBD 2, PSA 94.88, QED 0.68
Compound (SMILES): COCCSc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: FMYIVIQKKBMEAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.58, ALogP 2.24, HBA 9, HBD 1, PSA 137.75, QED 0.32
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(Cl)c(F)c1
InChIKey: GEAUCNNPRRTTJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.74, ALogP 0.93, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)c(Cl)c(C)nc3n2C)cc1
InChIKey: SHOMNNHRTLLPNW-LLVKDONJSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.39, ALogP 3.63, HBA 7, HBD 1, PSA 107.36, QED 0.52