lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: XLNFXLGLWWANNT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.45, ALogP 4.44, HBA 5, HBD 1, PSA 71.95, QED 0.57
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)N1CCOCC1
InChIKey: VXNDCRZSLRERDJ-NTCAYCPXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.87, ALogP 1.91, HBA 5, HBD 0, PSA 87.47, QED 0.7
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc(OC)cc1OC
InChIKey: BXXAXAXOYGXZJN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 328.41, ALogP 4.47, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3cc(OC)c(OC)cc23)cc1
InChIKey: DRSDIMRWFPJCNF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 4536 nM (pChEMBL 5.340000152587891)
Descriptors: MW 506.63, ALogP 5.31, HBA 8, HBD 1, PSA 93.65, QED 0.33
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(Cl)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: UKDOWXSLSIGSNR-SNVBAGLBSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.7, ALogP 6.12, HBA 4, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc(C)c(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIKey: NYAHYRFZEIZVJH-UVWWXKGLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 518.73, ALogP 4.91, HBA 6, HBD 5, PSA 85.42, QED 0.28
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnn(C)c2C)CC1
InChIKey: IDXDUZLWILZAMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.47, ALogP 1.65, HBA 7, HBD 0, PSA 85.39, QED 0.7
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(O)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: RVRODZORZJIFLH-ORCRQEGFSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio measured after 72 hrs by Thioflavin T based fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 339.3, ALogP 2.56, HBA 6, HBD 4, PSA 120, QED 0.33
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(Br)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: MPRWZRHEBUTKAF-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 999.1 nM (pChEMBL 6)
Descriptors: MW 511.34, ALogP 3.85, HBA 5, HBD 2, PSA 79.6, QED 0.64
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(C)ncn3)CC2)s1
InChIKey: WOQCJQHTWFXKRU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 41.98 nM (pChEMBL 7.380000114440918)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3Br)cc2)Oc2cc(O)ccc21
InChIKey: AGYMAXJHEQAGKP-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CCc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: NYDCNCMTQDAKJM-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 616.14, ALogP 6.32, HBA 8, HBD 1, PSA 93.98, QED 0.2
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(COC(=O)/C=C/c3ccc(F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: ZZNTUEYVPAPVEC-VUPXMHGHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.56, ALogP 4.41, HBA 6, HBD 1, PSA 89.9, QED 0.46
Compound (SMILES): CCOc1cccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)c1
InChIKey: YQKHOGMREOKNON-WEVVVXLNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 349.41, ALogP 1.76, HBA 5, HBD 2, PSA 101.15, QED 0.79
Compound (SMILES): CCCOc1ccc(CNC(=O)N(Cc2ccn(C)n2)C2CCN(C)CC2)cc1
InChIKey: GVUFEAXEEVMRKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 399.54, ALogP 3.01, HBA 5, HBD 1, PSA 62.63, QED 0.74
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2ccc(-c3ccccc3)s2)c1)c1ccc(F)cc1
InChIKey: HYBMHPRNFURWQI-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 430.5, ALogP 5.74, HBA 3, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): CCc1[nH]nc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1C
InChIKey: LMVPQCMISKEAOV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by mobility shift assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.51, ALogP 4.82, HBA 6, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): FC(F)(F)Oc1cccnc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: XMJQWMQGKUEDEO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 412.37, ALogP 5.31, HBA 6, HBD 1, PSA 73.07, QED 0.46
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2cccc3cn[nH]c23)ccc1-c1cccc([S+](C)[O-])c1
InChIKey: KQPOOWSVQVVDCE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.56, ALogP 4.64, HBA 4, HBD 1, PSA 81.28, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(Cl)cc(OC)c3)nn2)cc1
InChIKey: ZLVOMXSCOOSDFX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.8, ALogP 3.44, HBA 6, HBD 0, PSA 66.24, QED 0.65
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](C(=O)OC[C@H]4O[C@@H](n5ccc(NO)nc5=O)[C@H](O)[C@@H]4O)C3)s2)c1
InChIKey: NERZBGLPPGDDKA-NDANEXJWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 773.91, ALogP 3.08, HBA 15, HBD 8, PSA 208.33, QED 0.07
Compound (SMILES): Cn1nc(O[C@H](c2ccc(F)cn2)C(F)F)c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc21
InChIKey: VEDFSVXCPPBBCM-GFCCVEGCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cells preincubated for 30 mins followed by AMP addition and measured after 45 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 419.32, ALogP 1.33, HBA 8, HBD 2, PSA 131.44, QED 0.5
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: YBZNHFHVVZMUSP-QPJJXVBHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 532.02, ALogP 5.75, HBA 6, HBD 1, PSA 70.59, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(NC(=O)CCCCCCC(=O)NO)c2)c1
InChIKey: SXQWWCZAJUYHPA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.75, ALogP 5.5, HBA 6, HBD 5, PSA 139.87, QED 0.08
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIKey: BYCFGRRIIUNHIZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by AlphaLISA assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.58, ALogP 3.13, HBA 8, HBD 1, PSA 86.54, QED 0.6
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)NO)cc1
InChIKey: KRKCCDLTTPGCJJ-POHAHGRESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 94.81 nM (pChEMBL 7.019999980926514)
Descriptors: MW 275.26, ALogP -0.27, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCNc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: ZAAQWCBZFVQJNN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.44, ALogP 3.39, HBA 6, HBD 2, PSA 99.36, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1)N1[C@@H]2CC[C@H]1C[C@H](O)C2
InChIKey: SRSVZPNXJUKBJW-WKCHPHFGSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.54, ALogP 5.23, HBA 4, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC.O=S(=O)(O)c1ccccc1
InChIKey: UXDRJPYSTZHIOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of SKY (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.46, ALogP 3.63, HBA 10, HBD 3, PSA 128.75, QED 0.47
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: PBBUXCOFEYBRAY-KTEYECMKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.44, ALogP 0.93, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-QGZVFWFLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccc(Cl)cc1.N.N
InChIKey: VSPAKZNCMAWLRK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 20350 nM (pChEMBL 4.690000057220459)
Descriptors: MW 480.71, ALogP 5.8, HBA 3, HBD 2, PSA 87.07, QED 0.37
Compound (SMILES): O=C(NNC(=S)Nc1ccc(C(F)(F)F)cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: SHUALTZJBIQCJS-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 505.53, ALogP 6.03, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): CCn1c(O)c(C(c2ccc(Br)cc2)c2c(O)n(CC)c(=S)n(CC)c2=O)c(=O)n(CC)c1=S
InChIKey: YLVYQZNWDHZGMS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 567.53, ALogP 4.51, HBA 10, HBD 2, PSA 94.32, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NCCO)cc2)c(S(=O)(=O)NCCO)c1
InChIKey: OKNLXFQFQUWCDY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP -0.1, HBA 7, HBD 4, PSA 142.03, QED 0.41
Compound (SMILES): O=C(NNC(=S)Nc1cccc(C(F)(F)F)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: PUSVERVGJJQCAG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.53, ALogP 6.03, HBA 3, HBD 4, PSA 81.84, QED 0.18
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-OAQYLSRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccc(Cl)cc1
InChIKey: DJLCMJLBDSBITL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 301.78, ALogP 2.74, HBA 5, HBD 0, PSA 46.32, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc(C=O)cc3OC)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ILHPLFPCKLBZIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 90 mins by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 507.52, ALogP 3.24, HBA 9, HBD 1, PSA 139.81, QED 0.22
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: YVRGVXHJDRBTTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 474.05, ALogP 6.46, HBA 3, HBD 1, PSA 31.5, QED 0.32
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](CSC(c2ccccc2)c2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O
InChIKey: BKAULWFWLHBRAR-XNPNDBCHSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 682.25, ALogP 4.29, HBA 11, HBD 3, PSA 143.73, QED 0.2
Compound (SMILES): Cc1ccc(CC(CNC(=O)C(F)(F)F)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: GYDRZUAVKGOPMV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.53, ALogP 5.05, HBA 4, HBD 2, PSA 62.81, QED 0.38
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(C(c2ccccc2)c2ccccc2)[nH]n1
InChIKey: JKEOKYIVRKAXOC-RIYZIHGNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 395.48, ALogP 2.88, HBA 4, HBD 2, PSA 91.92, QED 0.64
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cccc4cc(C(=O)O)n(C)c24)C3=O)cc(C)c1Cl
InChIKey: UGNHJITXWVZVSX-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Fluorescence Polarization Anisotropy Competition Assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2)that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207 A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC-BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC-Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 9.01, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): C[C@H](NC(=O)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)O)C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O
InChIKey: JEIPTHDVEUSVCA-BCHVBWPQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 459.42, ALogP 0.13, HBA 6, HBD 6, PSA 226.45, QED 0.12
Compound (SMILES): Cl.OCCC[C@@H](O)CCCCCCCC[C@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: BQPNCWXURUAKCD-ANMSZRTHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): c1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cnccc2c1
InChIKey: OKHDKDIMGACQSW-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc2cn(C)c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: QYSVXPKVDCTWRU-OQCJWFJHSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1957.7
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)NCCC4)CC2)s1
InChIKey: GJVKGOTYFZOFPT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 394.54, ALogP 3.72, HBA 5, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCN
InChIKey: OBJAYQYCYGXWNG-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 562.87, ALogP 6.53, HBA 5, HBD 4, PSA 105.48, QED 0.08
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C3CC3)n2)CC1
InChIKey: OTWWRAXKMZULAP-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 28.21 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.95, ALogP 3.49, HBA 7, HBD 3, PSA 110, QED 0.65
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cccc(N4CCOCC4)c3)cn2)c1
InChIKey: BFJVKKAUWZJEOA-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381.39, ALogP 1.78, HBA 8, HBD 1, PSA 102.6, QED 0.69
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2)cc1
InChIKey: SOVIGVIXXAMACE-XZOQPEGZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.5, ALogP 3.21, HBA 4, HBD 5, PSA 106.25, QED 0.24
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)nn2)CC1
InChIKey: ARBMSPPXUVUNMB-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 400.79, ALogP 2.92, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CCNC(=S)N/N=C/c1c(OC)cc(OC)c2c(-c3ccccc3)c[nH]c12
InChIKey: IHBOSFVKZFSQRM-FSJBWODESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 382.49, ALogP 3.67, HBA 4, HBD 3, PSA 70.67, QED 0.34
Compound (SMILES): COc1ccccc1C1OCCCN(C(=O)N2CCC(CC(=O)O)CC2)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: LXTOPZNQSVXGNW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 600.16, ALogP 5.85, HBA 5, HBD 1, PSA 99.62, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: QMMSFSOHQYIBKR-DQAZYZLLSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 14.78 nM (pChEMBL 7.829999923706055)
Descriptors: MW 4201.69
Compound (SMILES): COc1cccc(OC)c1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: BAFLBPCOVBWMGO-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 433.27, ALogP 2.85, HBA 7, HBD 1, PSA 117.28, QED 0.43
Compound (SMILES): COC(=O)NCC(Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: IUEHNINSINXEFC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 442.56, ALogP 4.73, HBA 5, HBD 2, PSA 72.04, QED 0.43
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)cncc2c1
InChIKey: BAOSBZJJVIHSQI-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): O=C(CCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: FUBWDUPCTFZRTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 329.4, ALogP 2.51, HBA 3, HBD 3, PSA 85.43, QED 0.43
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc4c(c3)OCO4)ccc2c1
InChIKey: USCLPEOPODGVER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by Enzyme immune assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.41, ALogP 3.54, HBA 6, HBD 1, PSA 92.37, QED 0.31
Compound (SMILES): CCC(=O)N1CCC[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@@]21C
InChIKey: UJBQINZGPSDAOQ-RGFKXKKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.68, ALogP 5.79, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)COc2cc(C(C)C)ccc2C)cc1OC
InChIKey: VGQSKNFGHKKWCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.48, ALogP 3.87, HBA 4, HBD 1, PSA 56.79, QED 0.73
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc([C@@H]2CCC[C@H](N)C2)ncc1Cl
InChIKey: UVAGZHXCVLIMPV-KGLIPLIRSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 29.22 nM (pChEMBL 7.53000020980835)
Descriptors: MW 408.96, ALogP 4.04, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CC4CCC(O)CC4)c3c2)CC1
InChIKey: IWKVFKAHEPBHFL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 585.7, ALogP 5.83, HBA 7, HBD 3, PSA 85.24, QED 0.22
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC2CCN(C#N)C2)n[nH]1
InChIKey: ZULWLLYWQUUYCV-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.37, ALogP 1.76, HBA 5, HBD 2, PSA 94.04, QED 0.82
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ncccn2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AIHAEVDJBWSWAD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.64, ALogP 4.52, HBA 6, HBD 2, PSA 88.59, QED 0.31
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(Cl)c(OC)n3)cc2)C1
InChIKey: JEPVEAOOECQUND-MWVDVNALSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 4.611 nM (pChEMBL 8.34000015258789)
Descriptors: MW 626.17, ALogP 5.2, HBA 7, HBD 1, PSA 96.89, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCc1ccccc1)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1
InChIKey: ZUIRXVGIFDLCEV-ZMPXHYMPSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 765.92, ALogP 1.84, HBA 8, HBD 8, PSA 233.28, QED 0.02
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CCNCC3)s2)c1
InChIKey: NXOJAQKCJQALSY-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 531.73, ALogP 4.21, HBA 6, HBD 5, PSA 94.29, QED 0.29
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: JKHXUCSOYDIYSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.83, HBA 3, HBD 1, PSA 59.42, QED 0.75
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2cnc(N(C)C)nc2)c1
InChIKey: BPGRBIPXILLKRZ-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.53, ALogP 3.35, HBA 6, HBD 2, PSA 93.37, QED 0.58
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
InChIKey: BERMJSYQKUTHBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.91, ALogP 2.72, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): Cc1c(Cl)cnc2sc3c(N4CC(C#N)C4)ncnc3c12
InChIKey: MOYCLLOHYWIPFT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.79, ALogP 3.16, HBA 6, HBD 0, PSA 65.7, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)C(Oc3ccc(Cl)cc3)Oc3ccc(Cl)cc3)C[C@@H]21
InChIKey: HPHZVNJEMAWASC-MUTMVCIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 588.49, ALogP 3.47, HBA 6, HBD 2, PSA 114.04, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(C)c(O)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: UAMNZBVJJKGDBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 541.06, ALogP 5.98, HBA 8, HBD 3, PSA 118.95, QED 0.21
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: ZOMNORZQANASQP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using Dabcyl-FTLRGG/APTKV-Edans as substrate preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.65, ALogP 4.71, HBA 7, HBD 1, PSA 77.21, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: PKHMYTSCIJZQGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 321.38, ALogP 2.85, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)N3CCC(O)C3)c2c1
InChIKey: RIMZMRYVQBPOTB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.41, ALogP 2.53, HBA 5, HBD 3, PSA 90.48, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: XOUNIVNYMPUOAY-HXIUBCSDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1674.96
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)Oc2cc(O)ccc21
InChIKey: VOARXSMERVWTKR-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 423.26, ALogP 5.35, HBA 4, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2ccc(NCc3cccnc3)cc2)no1
InChIKey: JYTPABMGIHEJTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): Cc1cc(C)c2c(c1)N(c1cc(Cl)nc(OCCC(=O)O)n1)CCC2
InChIKey: WKGJWSOINUJCCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.83, ALogP 3.68, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@@]3(C4CC4)CCNC(=O)O3)c2)nc(C2CC2)n1
InChIKey: LSHOZLJIDDUIQL-QFIPXVFZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.65, HBA 5, HBD 2, PSA 93.21, QED 0.81
Compound (SMILES): Cc1ccc(CC(CF)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: PNUGGTHQBCEPCT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 387.5, ALogP 5.34, HBA 3, HBD 1, PSA 33.71, QED 0.46
Compound (SMILES): Nc1nc2cc(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3ccc(F)cc3)C4=O)[nH]c2cc1F
InChIKey: BJIUKEMXFQJDBZ-SANMLTNESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HCT-116 cells with MTAP KO assessed as decrease in SMDA level incubated for 48 hrs by immunofluorescence analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.47, ALogP 3.85, HBA 4, HBD 2, PSA 95.32, QED 0.45
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc4cccnc4c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: LNSASDLTUSMBAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.93, ALogP 4.87, HBA 8, HBD 1, PSA 100.33, QED 0.41
Compound (SMILES): Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.Cl
InChIKey: KNIPXCANUYQSFS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 342.4, ALogP 1.9, HBA 5, HBD 4, PSA 90.82, QED 0.48
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CC3)s2)c1
InChIKey: MSFGOOCNOUVFNB-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.66, ALogP 4.62, HBA 5, HBD 4, PSA 82.26, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIKey: ZJEFVPPOGSLGLK-LMDYQTDMSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 724.13, ALogP 10.02, HBA 4, HBD 3, PSA 79.46, QED 0.04