lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(Oc2cc(C)c(Cl)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](C(=O)O)Cc1ccc(cc1)OC2
InChIKey: XDDCODGTBKQLHJ-RNMLNHEXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 926.51, ALogP 6.95, HBA 10, HBD 5, PSA 203.51, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CCCC(=O)O)C2)c(OC(F)F)n1
InChIKey: LIIKWYQZJVQUOW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.52, ALogP 4.09, HBA 5, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: UCNZFEUIDWJXNC-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.48, ALogP 4.47, HBA 7, HBD 0, PSA 79.38, QED 0.39
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C(=O)C[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: KPEDESQBLSXLIZ-HNNXBMFYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 440.78, ALogP 3.84, HBA 4, HBD 0, PSA 77.3, QED 0.54
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: BJWZUPXLKJSLSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4cccs4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: PZPGPLOCEKWHOJ-NCNURKBJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 358.1 nM (pChEMBL 6.449999809265137)
Descriptors: MW 554.47, ALogP 3.82, HBA 9, HBD 4, PSA 134.25, QED 0.25
Compound (SMILES): CC(CNCc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIKey: BPTLIAPODWEWAL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.46, ALogP 5.16, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(Cl)c(F)c2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: AFNSSFISHHGHAY-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.85, ALogP 3.36, HBA 5, HBD 3, PSA 105.12, QED 0.36
Compound (SMILES): COc1cc(CN2CCN(C)CC2=O)c(C=O)nc1NC(=O)Nc1cc(OC(C)C)c(C#N)cn1
InChIKey: VWVXDDTUKDRUJQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.51, ALogP 1.87, HBA 9, HBD 2, PSA 149.78, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: KNADFYXUNPLSOE-OUZREKFBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 505.53, ALogP 3.24, HBA 7, HBD 3, PSA 139.9, QED 0.21
Compound (SMILES): COc1ccc2c(=O)c(/C=N/NC(=O)OCc3ccccc3)coc2c1
InChIKey: ZNJRBVAMCQZUKX-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 11120 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.35, ALogP 3.06, HBA 6, HBD 1, PSA 90.13, QED 0.56
Compound (SMILES): NC(=O)CN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: RINVPHAAYQKIQA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 156.75 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.89, ALogP 3.96, HBA 4, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CCC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: RQAXANCIDQZQBC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 527.7, ALogP 3.24, HBA 10, HBD 2, PSA 113.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(-c3ccc4ccccc4c3)nn2)cc1
InChIKey: BQMROFMBUHNVMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 5059 nM (pChEMBL 5.300000190734863)
Descriptors: MW 478.6, ALogP 3.4, HBA 6, HBD 2, PSA 115.04, QED 0.38
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C(F)F)n5)c4c3C2)C1
InChIKey: WXJAKMBSZUGJQA-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1cccc2c1N(Cc1ccccc1C(F)(F)F)C(=O)N(C1CCN(c3c(C)cccc3C)CC1)C2
InChIKey: LMZFFQWZRMWDJL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 523.6, ALogP 6.94, HBA 3, HBD 0, PSA 36.02, QED 0.36
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3ccc(F)cc3F)cn2)CC1
InChIKey: OBEWPBLIZHMRDF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 446.46, ALogP 3.83, HBA 4, HBD 1, PSA 69.3, QED 0.52
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ncccc34)nn2)nc(N)n1
InChIKey: YYICOJMDBXPVCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 2255.5 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.44, ALogP 3.09, HBA 8, HBD 2, PSA 134.98, QED 0.47
Compound (SMILES): CCCCCc1ccc(-n2nnc(CCN3CCCC3)c2Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: HNKNSFXQADXBGO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum Plm-II using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured after 8 to 15 mins by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 508.71, ALogP 6.9, HBA 5, HBD 0, PSA 43.18, QED 0.2
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2cccc(F)c2)c2ncn(C(C)C)c2n1
InChIKey: CQVNQDCOBDXVMZ-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.5, ALogP 3.77, HBA 7, HBD 3, PSA 87.89, QED 0.45
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2ccccn2)c1
InChIKey: PSIBOGAVFUGWNZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.43, ALogP 2.67, HBA 4, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: PEORYJKLSGLSOZ-IVCIIHJFSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1021.3
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: DKYXZFLPCTUSLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 490.56, ALogP 1.62, HBA 7, HBD 3, PSA 159.76, QED 0.39
Compound (SMILES): Cc1cc(OCc2ccc(F)cc2)c2c(C)c(C)c(=O)oc2c1
InChIKey: HMCWSPWQKMPVFT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 2948 nM (pChEMBL 5.53000020980835)
Descriptors: MW 312.34, ALogP 4.44, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): C[C@](O)(CN1CCN(c2cccc(C#N)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JOKJGMAFDSUMPU-QFIPXVFZSA-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 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 2, PSA 103.39, QED 0.72
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCN(C(=O)CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: ADRVUGPWBAQVJT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 848.91, ALogP 3.79, HBA 12, HBD 1, PSA 166.29, QED 0.27
Compound (SMILES): COc1ccccc1NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: OHBLJEYDBKTBEI-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.44, ALogP 5.59, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cccc(O)c3)cn2)CC1
InChIKey: HJGVPHWNCQERHL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.48, ALogP 3.26, HBA 5, HBD 2, PSA 89.53, QED 0.52
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1cccc(C(F)(F)F)c1
InChIKey: FRXMRVOOBZYGJS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.52, ALogP 3.62, HBA 7, HBD 1, PSA 106.09, QED 0.63
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-UHSQPCAPSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): O=C[C@H](C[C@@H]1CNCC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: NTRWJJQXRPKCSR-LMNJBCLMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.5, ALogP 1.51, HBA 5, HBD 4, PSA 120.16, QED 0.36
Compound (SMILES): Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)cn1
InChIKey: QZANLWMYLQERSP-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 445.35, ALogP 3.82, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(=O)NO)C4)cc1F)(C3)C2
InChIKey: LCNIHNCQNLKTSB-XNCTUZGZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 522.64, ALogP 3.6, HBA 5, HBD 4, PSA 127.84, QED 0.35
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: OBHQPSUABDLKKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 380.45, ALogP 3.27, HBA 6, HBD 1, PSA 80.34, QED 0.68
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6c(F)c(F)c(F)c(F)c6F)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RZVLOIQDGAAGJS-LGYCLZCISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 650.77, ALogP 9.65, HBA 3, HBD 1, PSA 63.6, QED 0.12
Compound (SMILES): O=C(Nc1cc(O)cc(C(=O)N2CCC(Cc3cccc(Sc4cc(C(F)(F)F)ccn4)c3)CC2)c1)c1ccccc1
InChIKey: NRZHNZBMWKPHDL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 591.66, ALogP 7.3, HBA 5, HBD 2, PSA 82.53, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1=O
InChIKey: GCFDEMPCVRRYBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 232.3 nM (pChEMBL 6.630000114440918)
Descriptors: MW 616.68, ALogP 3.75, HBA 11, HBD 2, PSA 151.35, QED 0.43
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(Br)cc2OCCN2CCN(C)CC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: RGOMMDBKWSZVMG-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 678.37, ALogP 5.04, HBA 10, HBD 2, PSA 145.6, QED 0.28
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)NCc2cccc(-c3ccco3)c2)c1
InChIKey: XBEDZDHEMXJXQK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.58, QED 0.61
Compound (SMILES): CN1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(N)=O)CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UMBQLXXRRAXGKA-CEVYIAARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 720.83, ALogP -1.42, HBA 9, HBD 7, PSA 246.36, QED 0.17
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: FJIUMDPDBIDHCQ-MVSFAKPFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 656.83, ALogP 3.64, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(Cl)cc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: YCBJHSLHAOZSHA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.12, ALogP 7.12, HBA 6, HBD 2, PSA 77.57, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: WGTYRLINDSCBGC-AFEGWXKPSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 774.97, ALogP 4.92, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): NC(=O)CCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: DLLACPAIPIRIFN-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 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 691.23, ALogP 5.72, HBA 10, HBD 2, PSA 137.07, QED 0.15
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(NC(=O)c4cc(Br)cc(OC)c4)cc3)nn2)cc1
InChIKey: CTHCHBOQUNYPKK-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Induction of his-tagged human alpha-Synuclein fibril depolymerization measured for 1 day by ThT fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 479.33, ALogP 4.97, HBA 6, HBD 1, PSA 78.27, QED 0.42
Compound (SMILES): Cc1nc2ccccc2n(Cc2ccc(C(=O)NCc3cccnc3)cc2)c1=O
InChIKey: AUPXSDFSYLGUBW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human NAMPT
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.44, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.57
Compound (SMILES): COc1cc(S(=O)(=O)C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: ZEKSHZPTKVTANE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 313.3, ALogP 1.5, HBA 5, HBD 1, PSA 78.62, QED 0.89
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3cc(F)cc(F)c3)ccc(O)c2N1
InChIKey: YFWCHOGFGPGDNW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.1047 nM (pChEMBL 9.979999542236328)
Descriptors: MW 378.38, ALogP 2.26, HBA 5, HBD 4, PSA 90.82, QED 0.44
Compound (SMILES): O=C(COc1ccc(C(F)(F)F)nc1)NC12CC(c3nnc([C@H]4C[C@@H](OC(F)(F)F)C4)o3)(C1)C2
InChIKey: QESAOBFXEMEZOR-BTFYXPLHSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 492.38, ALogP 3.64, HBA 7, HBD 1, PSA 99.37, QED 0.59
Compound (SMILES): CNC(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
InChIKey: VELZIBCSBGEGFC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 316.31, ALogP 3.18, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(Br)cc2)C(=O)N1
InChIKey: ODLFIJXDFCHIRY-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 321.13, ALogP 1.75, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)ccc2O)cc1
InChIKey: CRTMFJUMTRDGPM-UKTHLTGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 493.52, ALogP 3.66, HBA 8, HBD 1, PSA 108.63, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C(C)C)c(C)c1
InChIKey: UCFUTESMWFQPOH-NJYVYQBISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.61, ALogP 6.54, HBA 4, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)OC[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: UOOZRXJWWUBOMQ-ONJBJJICSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1233.98
Compound (SMILES): COCCn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: FTMRVQMZELYNMM-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.6, ALogP 4.98, HBA 7, HBD 2, PSA 102.55, QED 0.27
Compound (SMILES): COCC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JOEMUNCWURFVTK-VXMCLGGDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.96, ALogP 4.78, HBA 6, HBD 0, PSA 62.06, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3c2)c1
InChIKey: VGTARKGZHQIGTB-QFIPXVFZSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of human recombinant DDR2 using poly(Glu,Tyr) as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 639.73, ALogP 7.89, HBA 7, HBD 2, PSA 87.97, QED 0.18
Compound (SMILES): CCCOc1ccc(Cl)cc1Cn1cc(-c2ccc(C)cc2)nn1
InChIKey: PTVPIYRSGJBQRH-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 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 341.84, ALogP 4.74, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccncc4)c3c2)c1
InChIKey: RLJNIQLDFASOAA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.33, ALogP 4.49, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCc1nn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GGUDNRTYXOBMHC-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496, ALogP 3.98, HBA 9, HBD 1, PSA 121.58, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCOCC4)cc(=O)oc3c2)cc1
InChIKey: ORIYXJMMWOOZBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9226 nM (pChEMBL 5.039999961853027)
Descriptors: MW 416.46, ALogP 1.86, HBA 7, HBD 1, PSA 112.07, QED 0.63
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2cccc(Cl)c2)CCCCC1
InChIKey: DZJQVDVQZXBWKV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 146.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 438.96, ALogP 5, HBA 2, HBD 4, PSA 86.02, QED 0.44
Compound (SMILES): CC(C)N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-DUXKGJEZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): N#Cc1ccccc1N1CCN(CC(=O)c2cnc3ncccn23)CC1
InChIKey: CANXYTABZMTGGM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.39, ALogP 1.61, HBA 7, HBD 0, PSA 77.53, QED 0.67
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: ZXNBWYCMYXTUPL-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 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.88, ALogP 4.02, HBA 8, HBD 2, PSA 107.67, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UOHYCDPYXMVDEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 540.62, ALogP 3.34, HBA 6, HBD 2, PSA 144.07, QED 0.31
Compound (SMILES): COc1ncc(-c2cc(OCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1F
InChIKey: JXGUFPHFHYMLBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 475.52, ALogP 4.92, HBA 7, HBD 2, PSA 112.25, QED 0.26
Compound (SMILES): CNCc1cccc(NCc2ccc(-c3cccc(C(=O)O)c3O)o2)c1
InChIKey: VRWRBBKQKMCNSG-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 352.39, ALogP 3.68, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)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](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KGFFUNYDYKZTRM-AFUVYLBASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3599.09
Compound (SMILES): CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: ZUSGWUPZVRFBOU-GOTSBHOMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2810.81 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.01, ALogP 3.28, HBA 3, HBD 4, PSA 103.09, QED 0.32
Compound (SMILES): O=C(O)CC(O)(CCc1nc2ccccc2s1)C(=O)O
InChIKey: GDTOGAGFVXJURX-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.32, ALogP 1.52, HBA 5, HBD 3, PSA 107.72, QED 0.75
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)c2ccccc2)cc1
InChIKey: WHUSDDOUZHFBGW-HMRHIFLMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1105.31
Compound (SMILES): O=C(CBr)NCc1ccc(C(F)(F)F)cc1
InChIKey: PMBLWFQYQPOXHG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Covalent inhibition of NLRP3 in mouse BMDMs assessed as reduction in LPS/nigericin induced IL-1beta secretion pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 182.8 nM (pChEMBL 6.739999771118164)
Descriptors: MW 296.09, ALogP 2.72, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(OC(F)(F)F)c1
InChIKey: WHZHZWRRRZXSNF-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.41, ALogP 4.44, HBA 4, HBD 3, PSA 93.03, QED 0.56
Compound (SMILES): Cc1ccccc1-n1cncc1-c1cc(C(C)C)c(O)cc1O
InChIKey: KSRSWEFWXVBSOA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 308.38, ALogP 4.38, HBA 4, HBD 2, PSA 58.28, QED 0.75
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(N(CCO)CCO)nc21
InChIKey: ZTNBFECBIFWCLE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.52, ALogP 0.72, HBA 12, HBD 4, PSA 156.06, QED 0.27
Compound (SMILES): COc1ccccc1Oc1ccc2nc3c(c(N)c2c1)CCC3.Cl
InChIKey: HBXQTVPEEXIIMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 306.37, ALogP 4.11, HBA 4, HBD 1, PSA 57.37, QED 0.79
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3cccc(Cl)c3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BXCNWYXWOWTWFW-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 165.11 nM (pChEMBL 6.78000020980835)
Descriptors: MW 663.35, ALogP 7.08, HBA 6, HBD 3, PSA 98.58, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC3(C(=O)O)CC3)C2)c(OC(F)F)n1
InChIKey: DMOMTLWHUJPLJZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 501.53, ALogP 4.09, HBA 5, HBD 2, PSA 108.83, QED 0.54
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1ccccc1CN3
InChIKey: ZOPGCNRZFZPRGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.58, ALogP 3.45, HBA 8, HBD 2, PSA 79.61, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)ccc2Cl)C(c2ccc(-c3ccc(F)c(F)c3F)o2)C2=C(CCCC2=O)N1
InChIKey: DPTCDOIQYOLWKA-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at doxycyclin-induced GPR41 (unknown origin) overexpressed in HEK293 cells assessed as decrease in forskolin-induced cAMP level
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 547.36, ALogP 7.28, HBA 4, HBD 2, PSA 71.34, QED 0.34
Compound (SMILES): CSCC[C@H](NC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: YMRLPMGPWVJHRW-SVRJCQRGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using Femto-ECL as substrate preincubated for 2.7 hrs followed by substrate addition by chemiluminescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 676.66
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CCN(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: LKBHUQLXGKRAKL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 624.79, ALogP 4.58, HBA 7, HBD 2, PSA 112.44, QED 0.3
Compound (SMILES): CC(C)(C)CCC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: FJRYAEMINOCDAB-OIDVLUPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 405.54, ALogP 1.51, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CCCCCCn1c(S)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: UXIHCIYDMGYKSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) assessed as dissociation constant by HotSpot assay
Measurement: Kd = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 282.37, ALogP 1.29, HBA 6, HBD 2, PSA 72.68, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C[C@@H](c2onc([C@@H](CC(=O)O)CC(=O)Nc3ccc(Cl)cc3F)c2C2CC2)C1
InChIKey: OQTNYFRZQLCQGY-OIISXLGYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 476.98, ALogP 6.47, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)NOC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: QZVZYYPXIAWQHH-UHFFFAOYSA-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 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 385.23, ALogP 2.24, HBA 6, HBD 2, PSA 124.79, QED 0.75
Compound (SMILES): Clc1ccc(Cl)c(Oc2ccccc2-n2cncc2-c2ccccc2Cl)c1
InChIKey: KKRDFVDBSYKPGQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 (unknown origin) expressed in HEK293T cells assessed as cAMP level incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.71, ALogP 7.29, HBA 3, HBD 0, PSA 27.05, QED 0.35
Compound (SMILES): CSc1nnc(NC(=O)C2CN(c3cccc(Cl)c3)N(c3cccc(Cl)c3)C2=O)s1
InChIKey: HJCZDGZFDAOIHV-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of Escherichia coli K12 His-tagged MurA expressed in Escherichia coli BL21 cells using UNAG as substrate pre incubated for 15 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 480.4, ALogP 4.59, HBA 7, HBD 1, PSA 78.43, QED 0.33
Compound (SMILES): CC(C)(O)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: QPCDYECHYJLLJT-KKWRRTDGSA-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 reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.91, ALogP 1.62, HBA 8, HBD 3, PSA 108.86, QED 0.59
Compound (SMILES): CC1CCC(CC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)CC1
InChIKey: QTVJNARRBFLHNT-PBTBVBJRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-his tagged SARS-CoV-2 main protease expressed in Escherichia coli BL-21-Gold(DE3) cells using DabcylKTSAVLQSGFRKM-(Edan) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based Spectramax M2e microplate reader based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.58, ALogP 1.9, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: NNRHRDJYTZZMMS-HHCCDPJTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.39, ALogP 3.91, HBA 4, HBD 1, PSA 63.57, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)n2nnc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YRZNUDPGDFOZIR-SXLOBPIMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.07, ALogP 6.48, HBA 5, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): COc1c(O)cc2c(c1C)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
InChIKey: XAXJBZNZNJCMRZ-YYFDBVFDSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse BMDMs assessed as reduction in IL-1beta activity preincubated with LPS for 4 hrs followed by compound addition for 30 mins prior to nigericin addition and measured after 1 hr by ELISA
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.62, ALogP 5.28, HBA 5, HBD 2, PSA 83.83, QED 0.59
Compound (SMILES): O=C1[C@H](c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2cncn2)CC1
InChIKey: DJIKDPQULYFXDL-FGZHOGPDSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.48, ALogP 2.81, HBA 7, HBD 0, PSA 89.79, QED 0.58
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc2c(c(-c3ccnc4nc[nH]c34)c1)OCC2
InChIKey: WGNUUCXVXOZDAK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) at 1:1 protein:compound ratio by MST assay
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.41, ALogP 3.58, HBA 5, HBD 1, PSA 68.62, QED 0.6