lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC1=O
InChIKey: DEXSITGZLIXSTK-DGYQUFSYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1006.17
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc4[nH]cnc4c3)cc1)CC2
InChIKey: ZBPZMLAHGQWUOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 399.49, ALogP 4.81, HBA 4, HBD 1, PSA 50.38, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CC3(C2)CC(F)(F)C3)cnn1-c1nc2c(c(=O)[nH]1)CC(C)(C)C2
InChIKey: YECYHZNURYLXNB-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.43, ALogP 2.26, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/COC(=O)/C=C/c1c(OC)cc(OC)c(OC)c1OC
InChIKey: RWDZDGXEIUOARC-BNFZFUHLSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at GABA alpha1beta2gamma2 receptor in human HEK293T at -50 mV holding potential by whole cell voltage clamp assay
Measurement: EC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.51, ALogP 4.02, HBA 9, HBD 0, PSA 90.91, QED 0.33
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-GSEXTUOBSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(Sc1cccc(F)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
InChIKey: OTIUXZZVMBQXEK-DFANHVJVSA-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 474.47, ALogP 0.52, HBA 11, HBD 3, PSA 168.47, QED 0.46
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2cccc(O)c2)c1
InChIKey: VMGKJSSPDGSNLN-CMDGGOBGSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 282.3, ALogP 3.07, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): NS(=O)(=O)NCCOc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WGSXVCLSVMYHFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.22, ALogP 0.39, HBA 8, HBD 4, PSA 164.96, QED 0.16
Compound (SMILES): CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JFKXPYCYZANQTG-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 262.33, ALogP -1.15, HBA 7, HBD 3, PSA 85.52, QED 0.58
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4C[C@H]5CC[C@@H](C4)N5C(=O)c4ccccc4)cc3n2)cc1Cl
InChIKey: LEBUEJCJKCPGQV-KOUNCHBCSA-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 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 517.03, ALogP 5.92, HBA 6, HBD 1, PSA 68.1, QED 0.34
Compound (SMILES): CN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WFHUGYPJIZZZIQ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Inhibition of Escherichia coli C-terminal His6-tagged ClpP expressed Escherichia coli SG1146a using Suc-LY-AMC as substrate preincubated for 10 mins followed by substrate addition and measured over 1 hr by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 516.53, ALogP 7.03, HBA 6, HBD 1, PSA 77.1, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)cc3)c3ccccc32)CC1
InChIKey: QCSSRHWUDKXXMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of His-tagged/GST-tagged CSK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.68, ALogP 5.33, HBA 7, HBD 3, PSA 125.66, QED 0.26
Compound (SMILES): Nc1nonc1/C(=N/O)NC1CCCc2ccccc21
InChIKey: REYXPMSLAPYHAV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant His-tagged IDO1 (unknown origin) expressed in Escherichia coli preincubated for 30 mins followed by substrate tryptophan addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2748 nM (pChEMBL 5.559999942779541)
Descriptors: MW 273.3, ALogP 1.45, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AZCMXIRLGHHFQM-QMOZSOIISA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 795.17, ALogP 4.56, HBA 7, HBD 7, PSA 221.81, QED 0.07
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIKey: IELIPILAHREMSR-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 = 7413 nM (pChEMBL 5.130000114440918)
Descriptors: MW 408.48, ALogP 3.93, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Nc2ccc(N3CCN(C)CC3)cc2)c1C
InChIKey: MNVOCQBFFDAKNT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.07, ALogP 5.18, HBA 8, HBD 1, PSA 61.59, QED 0.37
Compound (SMILES): CCCCCCCCCCCCC/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIKey: WYKKFMPLRHZNAQ-HFYVVNBOSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human KLK5 assessed as reduction in enzyme activity
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 499.69, ALogP 7.46, HBA 5, HBD 1, PSA 83.91, QED 0.12
Compound (SMILES): CN(CCCOc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: KVKCYJQCCLIGJK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 370.46, ALogP 4.6, HBA 5, HBD 0, PSA 51.14, QED 0.45
Compound (SMILES): O=C(CCNCc1cc(Cl)c2cccnc2c1O)Nc1ccccc1
InChIKey: QNRGVIJIAIVIHJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.82, ALogP 3.71, HBA 4, HBD 3, PSA 74.25, QED 0.59
Compound (SMILES): CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: DXDGGLYIMKLRQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 421.41, ALogP 3.12, HBA 8, HBD 1, PSA 94.54, QED 0.47
Compound (SMILES): O=C(CCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: VAAMBJHJULQTIA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of full length human ERalpha expressed in human HEC1 cells in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 490.55, ALogP 4.6, HBA 5, HBD 1, PSA 61.34, QED 0.41
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: BARUNRZBIYLENF-JWQCQUIFSA-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 541.65, ALogP 4.01, HBA 6, HBD 4, PSA 145.27, QED 0.08
Compound (SMILES): COc1cc(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)[C@H](N)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: XVXHNDCLUVFPKC-HIXSZLLXSA-N
Target: Protein Rev (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04618
Assay: Inhibition of [3H]Rev response element binding to HIV1 biotinylated-Rev protein expressed in Escherichia coli after 15 mins by scintillation proximity assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 458.51, ALogP -3.57, HBA 12, HBD 9, PSA 218.93, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SXMNPXXADZSPLT-HBNGYLIGSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2668.04
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)NC3CCS(=O)(=O)CC3)c(Cl)c2)n2cncc2c1=O
InChIKey: GGGDELFJRLGZRA-NSCUHMNNSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 474.97, ALogP 2.7, HBA 7, HBD 1, PSA 102.54, QED 0.57
Compound (SMILES): CCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: IFQPBOOTNHRBQE-AWEZNQCLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 396.5, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): C#CCOc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: AJGZONJONHVMBC-SDQBBNPISA-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 6.300000190734863)
Descriptors: MW 368.21, ALogP 2.83, HBA 5, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): Clc1ccc(-c2cccnc2)s1
InChIKey: ICAMVATULJAWLY-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduction in enzyme-mediated coumarin 7-hydroxylation
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 195.67, ALogP 3.46, HBA 2, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Cc1cc(Cc2noc3c2CCOc2cc(Br)ccc2-3)cc(C)c1OC(C)(C)C(=O)O
InChIKey: DCTJIDOURAJMSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 8974 nM (pChEMBL 5.050000190734863)
Descriptors: MW 486.36, ALogP 5.49, HBA 5, HBD 1, PSA 81.79, QED 0.51
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1
InChIKey: IYWSOTKOLZURCA-JZKFLRDJSA-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 in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 306.29, ALogP 0.41, HBA 5, HBD 2, PSA 96.77, QED 0.84
Compound (SMILES): Cc1[nH]ncc1-c1nc(N[C@H](C)c2ccccc2)c2ccncc2n1
InChIKey: OLESVIISSSWSSI-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.4, ALogP 3.9, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCC2)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIKey: AHBAOVHPRFFERA-NHKHRBQYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 685.83, ALogP 3.05, HBA 9, HBD 4, PSA 189.61, QED 0.22
Compound (SMILES): NCc1cnccn1
InChIKey: HQIBSDCOMQYSPF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 109.13, ALogP -0.06, HBA 3, HBD 1, PSA 51.8, QED 0.55
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)c1
InChIKey: OOMFMAUDWWBORL-OEMFJLHTSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 521.52, ALogP 5.52, HBA 5, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C)(O)C(F)(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WYPLLTFXVFUKFT-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.44, ALogP 1.92, HBA 6, HBD 2, PSA 104.11, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3c(C)cccc3C)cn(C)c(=O)c2[nH]1
InChIKey: MYOFYUNIPWRAOL-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 493.59, ALogP 4.1, HBA 6, HBD 2, PSA 110.26, QED 0.42
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NS(=O)(=O)c5cccc(Cl)c5)ccc4n3CCOC)ccc21
InChIKey: PNXYQMGEPAVSCI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 587.1, ALogP 6.25, HBA 7, HBD 1, PSA 95.22, QED 0.23
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccnc4)cc3s1)CCNC2
InChIKey: CYQIEZORYYYAGB-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 477.66, ALogP 5.06, HBA 7, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2occc2c1
InChIKey: DPRLTOZUKCUZBD-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 417.47, ALogP 6.08, HBA 4, HBD 1, PSA 63.3, QED 0.38
Compound (SMILES): O=[N+]([O-])CC(c1ccc(F)cc1)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12
InChIKey: WYUBIKKWGGXYPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1
InChIKey: HRQCIFQHCZNSOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.77, ALogP 4.33, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCCCC1
InChIKey: MYQBJFOHGUHFHE-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 529.8, ALogP 4.74, HBA 6, HBD 4, PSA 147.72, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: NNQJQSMDPAXAOX-HQDZOIGNSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Non-competitive inhibition of C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) using Bz-Nle-Lys-Lys-Arg-AMC as substrate after 30 mins by Cornish-Bowden plot analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1596.92
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: UHGARPFLDTVCMI-GLRZTSSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 446.48, ALogP 5.24, HBA 5, HBD 2, PSA 100.99, QED 0.42
Compound (SMILES): N#CN1C[C@H](NC(=O)c2ccc(N3CCOCC3)c(F)c2)[C@H](C2CC2)C1
InChIKey: YOZJJHHPAJTBER-RDJZCZTQSA-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 358.42, ALogP 1.58, HBA 5, HBD 1, PSA 68.6, QED 0.83
Compound (SMILES): Cc1c(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)cc(N(C)C(=O)CF)c2ccc(C#N)cc12
InChIKey: FGIZVIJZVLIADM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 K103N/Y181C mutant infected in human MT2 cells assessed as reduction in viral infection incubated for 5 days
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 502.5, ALogP 3.67, HBA 7, HBD 1, PSA 117.42, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: IZPDDTSYXUPGRW-OTKXJWIYSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1544.74
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CC)c2cn[nH]c2c1
InChIKey: JCTMSESLEAUMIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.41, ALogP 3.4, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc5ccccc5[nH]4)cc3s1)CCNC2
InChIKey: ROPKQVKLLDQJES-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.71, ALogP 5.38, HBA 7, HBD 4, PSA 91.07, QED 0.19
Compound (SMILES): CCn1ncc(-c2nc3c(NC4CN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: CDHAOCUUOAMMOI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.51, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: BASKPVDQLOHKMM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.3, ALogP 1.23, HBA 8, HBD 1, PSA 111.89, QED 0.57
Compound (SMILES): CC(C)c1ccccc1Oc1cnc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: JNZCSNNDLQONSU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 477.54, ALogP 4.12, HBA 7, HBD 1, PSA 86.35, QED 0.41
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(Cl)c(Cl)c3)c(=O)n2n1
InChIKey: BXZCHELXYNXCDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 350.21, ALogP 2.77, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): O=c1cc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc3ccccc3c2o1
InChIKey: NAZFVCNKZLOPIH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of fluormone-AL Green from His-tagged/GST-fused recombinant rat androgen receptor LBD expressed in insect cells measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.53, ALogP 6.14, HBA 4, HBD 0, PSA 36.69, QED 0.23
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NCc3cccc(Cl)c3)cc2s1)C(=O)O
InChIKey: FUXLANMZGULXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.04, ALogP 7.08, HBA 5, HBD 2, PSA 62.22, QED 0.24
Compound (SMILES): O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
InChIKey: ASYUOBCZEDPJCB-XKVFNRALSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat C-terminal His-tagged soluble form of CD73 expressed in baculovirus infected Sf9 insect cells using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 505.31, ALogP -0.55, HBA 10, HBD 6, PSA 217.74, QED 0.25
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3ccc([N+](=O)[O-])nc3)c(O)cc2Br)C1=O
InChIKey: BKVJUPXHBGIJED-ACAGNQJTSA-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 452.24, ALogP 3.92, HBA 8, HBD 1, PSA 122.87, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1ccccc1
InChIKey: VYSUSLXZOLRSEX-UVTDQMKNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant human full-length JNK3 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.28, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)c1ccc(CN)s1
InChIKey: VSHBLDCOFVOONN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc(OC)c1OC
InChIKey: HUUAUHIARRYJMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.44, ALogP 3.52, HBA 7, HBD 0, PSA 90.57, QED 0.58
Compound (SMILES): CCc1noc2ccc(Nc3n[nH]c4ncccc34)cc12
InChIKey: JNDYYKZWKURPCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.41, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](OP(=O)(O)O)[C@@H](O)CCCO
InChIKey: PVLYGYSHWHOEFU-RBUKOAKNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B catalytic domain expressed in Escherichia coli strain BL21(DE3) using pNNP as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 396.5, ALogP 4.69, HBA 4, HBD 4, PSA 107.22, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccc(Cl)c4)n2)C3)n(C)c1=O
InChIKey: JFIAUWNUIUKPBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): CCOC(=O)C1(C(=O)OCC)Cc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C=N1
InChIKey: JRHVQQCFGAZSLR-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoumarin as substrate incubated for 60 mins measured every 3 mins by fluorescence assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 487.55, ALogP 4.68, HBA 7, HBD 0, PSA 83.42, QED 0.3
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UZKHRIVNRMFBKH-SRQYXVOBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2873.44
Compound (SMILES): CC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1
InChIKey: IAOOIOSKSIPSBX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.4, ALogP 0.67, HBA 7, HBD 4, PSA 138.09, QED 0.56
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-n1c(=O)[nH]c(=O)n(-c2ccccc2)c1=O
InChIKey: SSEZYKSNHVBYTC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Agonist activity at IGF1R (unknown origin) in expressed in HEK293 cells incubated for 3 hrs and measured after 60 hrs in presence of IGF-1 by fluorescence complementation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.39, ALogP 2.48, HBA 7, HBD 1, PSA 95.32, QED 0.55
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCNCc3cnn(C)c3)c2-c2nc3ccccc3s2)C1
InChIKey: DYLDXNZGUXHMCX-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 494.69, ALogP 4.64, HBA 8, HBD 2, PSA 75.08, QED 0.35
Compound (SMILES): CCCOc1ccc(NS(C)(=O)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: MYEAYXBXVZUXDT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 379.48, ALogP 2.72, HBA 5, HBD 2, PSA 101.15, QED 0.73
Compound (SMILES): O=[N+]([O-])CC(c1cccc(F)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: XBRWORUVWLBYAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]21C
InChIKey: NVYLLDMIRRJUPP-FPPIQGJOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 592.85, ALogP 5.38, HBA 5, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1-c1ccccc1
InChIKey: ZROYZYVILSLBNS-RQZMOBKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse MOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 523.63, ALogP 3.82, HBA 6, HBD 3, PSA 94.92, QED 0.47
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCC3=O)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SJNWLCRHZMHIDN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.44, ALogP 1.49, HBA 7, HBD 1, PSA 105.36, QED 0.71
Compound (SMILES): CSc1ncc(Cl)c(Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)n1
InChIKey: ZNQUZTIYGJVWMO-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.93, ALogP 3.41, HBA 8, HBD 2, PSA 84.97, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(-c2noc(C3CC3)n2)cs1
InChIKey: WPXHNIUNRBSJAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 271.32, ALogP 1.32, HBA 6, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@H]2Cc3ccc(cc3)OCCNC(=O)C[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC2=O)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: AYCWIIRXJONMOK-RWMOONHHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1601.81
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCN1CCCC1=O
InChIKey: KMPZFCTVOLSPGR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 507.72, ALogP 5.53, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: ZMVVDVQCQPYTLP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 570.64, ALogP 3.54, HBA 8, HBD 1, PSA 100.29, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)N3CC(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: RMTJVBJQIFAKKD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.47, ALogP 1.99, HBA 6, HBD 1, PSA 87.12, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@@H]1O
InChIKey: DEZKLVKAJIECLX-LAIRGUFTSA-N
Target: Sialic acid-binding Ig-like lectin 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y286
Assay: Binding affinity to recombinant human Fc-fused siglec-7 after 1 hr by fluorescence based glycan microarray analysis
Measurement: Kd = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1382.29
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCOCC2)cc(Cl)c2cccnc12
InChIKey: IVBVBQKSDVSGEA-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 355.83, ALogP 3.41, HBA 5, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): Cc1[nH]c2c(C3=CCCCO3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: SFJZSTGMYUSXKH-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 434.5, ALogP 5.36, HBA 5, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): Cc1cc(N)nc2cc(-c3cccc(CN)c3)ccc12.Cl.Cl
InChIKey: SGPUJJMWTAMZCO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 263.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): COc1cc(F)c(OCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: PYYIGCOYKBWLCG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.37, ALogP 3.81, HBA 8, HBD 1, PSA 79.66, QED 0.4
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(N)nc2C)cs1
InChIKey: GVFQMXWECALIKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.87, ALogP 4.56, HBA 7, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: SOHFKDGOGQVOJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.27, ALogP 6.2, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2CNc2ccc3ccccc3c2)cc1
InChIKey: LXKSHTYOIRVCTD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.91, ALogP 6.48, HBA 4, HBD 1, PSA 29.33, QED 0.38
Compound (SMILES): COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)c(OC)nc1OC
InChIKey: ZCRAGXDCNCYQPH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 657.56, ALogP 4.81, HBA 11, HBD 1, PSA 117.52, QED 0.21
Compound (SMILES): COc1cnccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: WWUVAOUORYZTRI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 464.47, ALogP 4.54, HBA 6, HBD 1, PSA 87.48, QED 0.58
Compound (SMILES): CCC[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1
InChIKey: IWCWUYQOIXPFFC-HSZRJFAPSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 457.57, ALogP 4.23, HBA 5, HBD 3, PSA 87.38, QED 0.35