lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2c[nH]c3ccc(F)cc23)cc1
InChIKey: NOOGIXAHWXZUSP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 299.31, ALogP 3.96, HBA 2, HBD 3, PSA 66.15, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4cccc(OC(F)(F)F)c4)c3)sc12
InChIKey: PVHKTPRCUVWVSP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 819.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 503.51, ALogP 6.43, HBA 5, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): Cc1cc(=O)oc2cc(Oc3ccc(Nc4c5c(nc6cc(Cl)ccc46)CCC5)cc3)ccc12
InChIKey: YHGBOIWTNXFNCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 468.94, ALogP 7.33, HBA 5, HBD 1, PSA 64.36, QED 0.28
Compound (SMILES): COc1cncc(-c2cn(C(c3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)C(F)(F)F)nn2)c1
InChIKey: GXVCSKIXSQYQTJ-FKSKYRLFSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.55, ALogP 3.65, HBA 9, HBD 1, PSA 93.88, QED 0.5
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cn[nH]c2)cc1)c1ccc(F)cc1Cl
InChIKey: UOBKWMFUQJFFBN-YAHVJXRESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 472.95, ALogP 7.34, HBA 2, HBD 2, PSA 65.98, QED 0.22
Compound (SMILES): CC[C@@H]1CCc2cc(C(C)C)ccc2N1S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: AEVGNCBAMKFPBK-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.66, ALogP 5.03, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): CC(O)CNC(=O)c1ncc(S(=O)(=O)N2CCC(OC(F)(F)F)CC2)cc1N
InChIKey: HXRBBXXAKHEIPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.42, ALogP 0.46, HBA 7, HBD 3, PSA 134.85, QED 0.6
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C4)cc2)CC1
InChIKey: IUOOIQUYYOKDDL-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.56, ALogP 3.58, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIKey: AQBSQGFTJGANJQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.46, ALogP 5.1, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3c(c2)CCC3)c1
InChIKey: PDHFIZRBPPDWHY-SOFGYWHQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 308.33, ALogP 3.48, HBA 3, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): COC(=O)CCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: DBWADYNQALQFTO-QPRVQSJGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 539.72, ALogP 5.71, HBA 5, HBD 3, PSA 105.76, QED 0.35
Compound (SMILES): Cl.Nc1nccc(Nc2cc(F)c(Oc3ccnc4[nH]cc(C(F)(F)F)c34)c(F)c2)n1
InChIKey: GEGVLWMDSDHVCZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells using biotin-Ahx-IKKRKLTRRKSLKG as substrate preincubated for 15 mins followed by substrate and 10 uM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.32, ALogP 4.77, HBA 6, HBD 3, PSA 101.74, QED 0.41
Compound (SMILES): C[C@@H](c1ccncc1Br)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: RVKQNMKGFJRZKK-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 364.19, ALogP 2.58, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WGKUGKXXVQWCDO-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(C)c(C)c3)C2=S)cc1
InChIKey: VHWYGGMKMOBWHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 4.22, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(F)cc(F)c4)c3)nn2)cc1
InChIKey: FDAOOZVLYIQLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 455.45, ALogP 3.11, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccccc2)c1
InChIKey: PWTXSOATGOJNDC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 379.47, ALogP 4.73, HBA 5, HBD 1, PSA 89.73, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(F)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: SBCNFHOQKIASBO-RSFKBIFASA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human Galectin-1 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 617.64, ALogP 2.57, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1noc(-c3ccccc3)n1)C2(C)C
InChIKey: WJMQJDMFNONTLZ-PXQJOHHUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro assessed as inhibition constant in presence of TCEP by FRET-based substrate cleavage assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 632.64, ALogP 2.12, HBA 8, HBD 3, PSA 163.6, QED 0.34
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)cn3)nn2)c1
InChIKey: GBJZLSAUBZGVHZ-HXUWFJFHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.56, ALogP 3.15, HBA 8, HBD 1, PSA 80.99, QED 0.58
Compound (SMILES): CCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: HHFJAELLGLMFSX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 185.5 nM (pChEMBL 6.730000019073486)
Descriptors: MW 547.62, ALogP 5.78, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): Cc1nsc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: HGFFRZQGCNUKBQ-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.44, ALogP 2.88, HBA 8, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): COc1ccccc1CNCCc1c[nH]c2ncc(Br)cc12
InChIKey: FDDWAWULAGQTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A (unknown origin) expressed in HEK293 cells incubated for 50 mins by FLIPR Ca2+ flux assay
Measurement: EC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 360.26, ALogP 3.67, HBA 3, HBD 2, PSA 49.94, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cc3ccccc3c3ccccc23)cc1
InChIKey: RGTGYPUIPPKTEY-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.49, ALogP 6.73, HBA 2, HBD 1, PSA 46.53, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)C(C)(C)N(Cc3ccc(Br)c(C)c3)C2=S)cc1
InChIKey: FFDFGPJODFTVSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.37, ALogP 4.68, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): Nc1ncc(-c2cccnc2F)cc1C(=O)N[C@H]1CCC[C@@H]1OCc1ccc(-c2ccc3c(c2)CC[C@@H]3N2CCN(CCO)CC2)cc1
InChIKey: FRUZOUOGGJLAHR-IMKBVMFZSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Myc-tagged/TEL dimerization domain-fused human MerTk kinase domain expressed in mouse BaF3 cells assessed as inhibition of MerTk phosphorylation measured after 2 hrs by AlphaLISA assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 650.8, ALogP 5, HBA 8, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): Cn1c(C(=O)N[C@H]2CCCC(F)(F)[C@@H]2O)nc2ccc(Oc3ncc(F)cc3OCC(F)F)nc21
InChIKey: JIKXRKXHZXXAPC-MEDUHNTESA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 501.41, ALogP 3.22, HBA 8, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): CC(C)c1cccc(OCc2ccc(Br)cc2)c(=O)c1
InChIKey: BDBZCSRLILZMKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.23, ALogP 4.51, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): CC(C)(C)N1C(=O)C(Nc2ccc(N3CCCCC3)cc2)=C(c2ccccc2)C1=O
InChIKey: CXOXJQCPECMSFS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.53, ALogP 4.67, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): CCOc1cncc(Nc2c(C)noc2-c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)c(C)n2)n1
InChIKey: HMXXRLXKUHQQAX-HOTGVXAUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 expressed in CHO cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 480.53, ALogP 4.12, HBA 9, HBD 3, PSA 152.36, QED 0.43
Compound (SMILES): Cc1c(-c2cc(-c3ccc(F)cc3F)cc3c2CNC3=O)cnn1C
InChIKey: PQDKFTZZJLDEPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC[C@@]1(c2cccc(C(F)(F)F)c2)C2=C(Nc3n[nH]cc31)[C@H](F)C(C)(C)CC2=O
InChIKey: SQEIPOLPFUCYNQ-PXNSSMCTSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human GSK-3alpha extracted from baculovirus infected Sf9 cells using biotinylated-phosphorylated glycogen synthase incubated for 100 mins in presence of ATP by TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 407.41, ALogP 5.14, HBA 3, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): Cc1cc(-c2ccncc2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1-c1cn[nH]c1
InChIKey: GYHSRDSBHMJDOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.53, ALogP 5.9, HBA 7, HBD 3, PSA 115.2, QED 0.29
Compound (SMILES): O=C(c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1)N1CCOCC1
InChIKey: AXSAJKZBBSAQCV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.94, ALogP 4.74, HBA 4, HBD 2, PSA 70, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN(C)C)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: FKKFYNSRMJUNAP-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 370.5, ALogP 5.18, HBA 3, HBD 2, PSA 43.95, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)Cc5noc6ccccc56)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: AUFPSPMBZGEYRE-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 570.7, ALogP 6.15, HBA 6, HBD 2, PSA 90.29, QED 0.23
Compound (SMILES): CCOC(=O)c1c(O)cc(O)c(Cc2c(O)cc(C)c(C(=O)OCC)c2O)c1C
InChIKey: BEEBZFFGDNSBMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.42, ALogP 3.07, HBA 8, HBD 4, PSA 133.52, QED 0.54
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: PHKQQZUOUUSBQB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Binding affinity to N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys assessed as dissociation constant by ITC analysis
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 580.82, ALogP 5.5, HBA 8, HBD 0, PSA 74.27, QED 0.36
Compound (SMILES): Fc1ccc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: QQXRUOPHTZNHOZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 329.23, ALogP 4.62, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: VXBMRCPBEOLVNM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 456.91, ALogP 3.74, HBA 7, HBD 2, PSA 92.27, QED 0.56
Compound (SMILES): N#Cc1ncc(C(=O)N2CCc3cc(C(=O)NCc4ccccc4)ccc3C2)cn1
InChIKey: LGCHAJLVBGPSRR-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 397.44, ALogP 2.48, HBA 5, HBD 1, PSA 98.98, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2OCC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: LYMJMVOXGUKFPW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 439.34, ALogP 3.7, HBA 4, HBD 3, PSA 100.45, QED 0.64
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2cnc(N3CC[C@H](O)C3)s2)C1
InChIKey: PJFBHEYGHQKXEO-MNOVXSKESA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.42, ALogP 0.49, HBA 6, HBD 1, PSA 59.91, QED 0.88
Compound (SMILES): CC1(C)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CC5)c34)c(F)c2)OC1
InChIKey: ZEIHKHXDQNSVLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.44, ALogP 6.05, HBA 5, HBD 2, PSA 71.53, QED 0.45
Compound (SMILES): COc1cccc(-c2c[nH]c3ncc(-c4cnn(C5CCN(C)CC5)c4)cc23)c1
InChIKey: OXRPZILWPIEHNL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.49, ALogP 4.37, HBA 5, HBD 1, PSA 58.97, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: JKQJNAFELHJQFV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 685.81, ALogP 5.39, HBA 12, HBD 2, PSA 112.91, QED 0.27
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)C1CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: TWAFNOCGHNYVDP-ZRKWFTTGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 18750 nM (pChEMBL 4.730000019073486)
Descriptors: MW 698.89, ALogP 5.61, HBA 10, HBD 2, PSA 127.68, QED 0.25
Compound (SMILES): O=c1c(NCCc2cccc(C(F)(F)F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: FRPWFRIBXQIYOZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.78, ALogP 4.35, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): CC(C)CCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: LIQSOUZRHHHVJX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.69, ALogP 3.99, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): OCc1nc2c(s1)c(-c1ccc(O)cc1)c(O)c1oc3cc(O)c(O)cc3c12
InChIKey: DYEOAWXGMZATHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate pre-incubated with compound followed by substrate addition measured after 20 mins
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 395.39, ALogP 4.18, HBA 8, HBD 5, PSA 127.18, QED 0.28
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccccc3)cs2)cc1O
InChIKey: LRQQMHCDBZUDQH-OQLLNIDSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.43, ALogP 4.07, HBA 6, HBD 2, PSA 95.24, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC(=S)N2
InChIKey: KAYWNTXSLYLHRD-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 194.22, ALogP 1.89, HBA 3, HBD 1, PSA 55.17, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: UADUUTYLWCHWGO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 693.76, ALogP 3.07, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COc4ccccc4O3)n2)cc1
InChIKey: TXMOALXDPVJXIH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 405.49, ALogP 4.74, HBA 5, HBD 1, PSA 60.81, QED 0.59
Compound (SMILES): COc1cc2c(N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)nc(N3CCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: XFJDBUNIWPZZPS-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 669.84, ALogP 7.18, HBA 9, HBD 0, PSA 70.09, QED 0.22
Compound (SMILES): C#CCCCOc1c(CN2CCc3ccccc3C2)cc(-c2cc(=O)c3ccccc3o2)cc1OC
InChIKey: YQTQZASFSMZOSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 479.58, ALogP 5.82, HBA 5, HBD 0, PSA 51.91, QED 0.24
Compound (SMILES): NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: XKHJMJGKAKYVME-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.11, ALogP 3.22, HBA 4, HBD 3, PSA 81.5, QED 0.54
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(F)cc3)S2)cc1
InChIKey: VJJMTOMWCLOTER-FVDSYPCUSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R stably expressed in 1321N1 cells assessed as UTP-induced Ca2+ accumulation preincubated with compound for 30 mins followed by UTP addition by ELISA method
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 477.52, ALogP 4.68, HBA 5, HBD 2, PSA 99.07, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C#N)cc1
InChIKey: JEQPPRADVKFCKV-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 578.63, ALogP 4.23, HBA 10, HBD 1, PSA 139.56, QED 0.25
Compound (SMILES): CCC(c1cccc(-c2ccc(N)nc2)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: CIJHCNMYZASHLY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 547.45, ALogP 6.06, HBA 8, HBD 1, PSA 100.85, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)C(O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant His/MBP-tagged TNKS1 (1030 to 1317 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(C(F)(F)F)c23)c(F)c1
InChIKey: INYDSXFKZNIRLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.33, ALogP 4.42, HBA 4, HBD 3, PSA 88.27, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LCYYCXDQXKSTGV-ICSRJNTNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 2.67, HBA 5, HBD 2, PSA 118.41, QED 0.35
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCCc2cnnn2CCNS(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIKey: HYBOITUOKRDKTL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of fluorescently-labeled PARP14 (unknown origin) by small molecule microarray based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 557.59, ALogP 0.13, HBA 9, HBD 5, PSA 215.47, QED 0.18
Compound (SMILES): CN(c1ccc(-c2ccc(CO[C@H]3CCC[C@@H]3NC(=O)c3cc(-c4cnn(C)c4)cnc3N)cc2)cc1)C1CCN(CCO)CC1
InChIKey: XTDYWMDURJAGHJ-HEVIKAOCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MerTk cytoplasmic domain (528 to end residues) expressed in baculovirus expression system using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 623.8, ALogP 4.49, HBA 9, HBD 3, PSA 121.77, QED 0.22
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3ccccc3Br)cc12
InChIKey: VLKRQKSSMGPVRC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 397.22, ALogP 4.99, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1c(F)cc(F)cc1F
InChIKey: VZTVEPQWTFXQBC-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 607.59, ALogP 4.78, HBA 9, HBD 1, PSA 115.77, QED 0.23
Compound (SMILES): COc1ccc2c(Nc3ccc(C4(C(=O)NO)CCOCC4)cc3)ncnc2c1
InChIKey: DQAXPUMCAFRDIQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.43, ALogP 2.94, HBA 7, HBD 3, PSA 105.6, QED 0.45
Compound (SMILES): C=C(C)c1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: LXCFXOUZTPQVCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.65, ALogP 4.94, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): Cc1nn(-c2cccnc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: UAZUSSYGOQZXRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)F)cc1
InChIKey: JLVJYBSFBBPNPK-LSCVHKIXSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as release of 4-nitrophenol by spectrophotometric analysis
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 306.22, ALogP 2.32, HBA 4, HBD 2, PSA 78.76, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: XKOKUNNJGLRUII-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.91, ALogP 3.41, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(C)(C)O)cc13
InChIKey: UTSTXHRPIFUUHM-KPFFTGBYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.46, ALogP 3.6, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CO[C@@]1(CN2CCN3CCCC[C@@H]3C2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChIKey: BJTFTQIBRVBSBH-ZGAOMFIGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL-1 (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 765.46, ALogP 6.44, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): Cn1cc2cc(-c3ccc4nc([C@H](O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIKey: QRGLCFHCLIMZNV-CQSZACIVSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human 15-PGDH using PGE2 and beta-NAD+ as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 387.42, ALogP 3.72, HBA 7, HBD 1, PSA 76.72, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(C)CC4)cc3OC)n2)c2ccccc21
InChIKey: XAHPALMHNPFXGR-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 899.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CN(C)C(=O)COc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1
InChIKey: PGGKKUKIKHUWJS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.51, ALogP 1.26, HBA 11, HBD 2, PSA 157.53, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCSCC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: DFUJTEFXYCHBJU-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 635.68, ALogP 7.9, HBA 7, HBD 2, PSA 66.21, QED 0.21
Compound (SMILES): COC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1C(O[C@@H]1O[C@H]3COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]1O)[C@H](O)[C@@H]2C
InChIKey: RGEBEGDIDBNSOC-JMGGCTAXSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 552.71, ALogP 2.45, HBA 9, HBD 4, PSA 127.07, QED 0.38
Compound (SMILES): Cc1nc2ccc(CN3CCC(C)N3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: GCWAKZRLBIHODG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 452.97, ALogP 4.49, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCC(O)CC2)ns1
InChIKey: XNXNGLZKWRUQTH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.49, ALogP 4.33, HBA 7, HBD 2, PSA 91.49, QED 0.58
Compound (SMILES): CCOc1ccc2[nH]c(N)nc2c1
InChIKey: NZUORMKRSZZVPM-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 177.21, ALogP 1.54, HBA 3, HBD 2, PSA 63.93, QED 0.73
Compound (SMILES): CCn1nccc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: YIPKTBZVNLRDEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.76, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCC1C(O)=C(C(=O)Nc2cccc(Sc3ccc4nc(N5CCC(C)(N)CC5)sc4n3)c2Cl)C(=O)N1C
InChIKey: JXWOYRULGBPVLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 573.14, ALogP 4.81, HBA 9, HBD 3, PSA 124.68, QED 0.36
Compound (SMILES): CN(C(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIKey: KZXPMHCVEKSTCF-GZTJUZNOSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 433.53, ALogP 5.09, HBA 6, HBD 2, PSA 97.45, QED 0.34
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1cc(C(=O)NO)c[nH]1
InChIKey: KGUDWGIOUPMIEJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.49, ALogP 4.79, HBA 5, HBD 4, PSA 99.27, QED 0.25
Compound (SMILES): O=C(/C=C/c1cccc(F)c1F)Nc1ccc2[nH]ccc2c1
InChIKey: BGSUORYWVRPNSR-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: YCCVCNLBNXJVNR-HXUWFJFHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 528.56, ALogP 2.82, HBA 6, HBD 4, PSA 151.06, QED 0.35
Compound (SMILES): CC(C)=CCCC(C)CCCn1cc(C=C(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: VLVUDARZOOLBFM-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using [14C] IPP and FPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.34, ALogP 3.09, HBA 5, HBD 4, PSA 145.77, QED 0.34
Compound (SMILES): Cl.O=C([C@@H]1CCCCN1)N1Cc2ccc(-c3cccc(-c4ccc5c(c4)OCCO5)c3Cl)cc2C1
InChIKey: CEVYLCKUEDDPSH-JIDHJSLPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 474.99, ALogP 5.43, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(N3CCN(CC)CC3)c([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: OTNCMFVEUCLEJQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 575.04, ALogP 3.34, HBA 10, HBD 1, PSA 135.22, QED 0.19
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@@H]1C
InChIKey: GSDIFSQVFYIBAK-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 584.63, ALogP 4.96, HBA 8, HBD 1, PSA 115.35, QED 0.33
Compound (SMILES): CCNC(=O)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: UKGLHSXCUBBGBE-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 523.11, ALogP 4.07, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): COc1nc([C@H]2C[C@@H]2c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCC(=O)O
InChIKey: JZBOHGPWUWIBQF-YADHBBJMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 460.53, ALogP 4.28, HBA 6, HBD 2, PSA 89.91, QED 0.52
Compound (SMILES): CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: BLAPJANOACGARB-HQTDIUOSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 837.1, ALogP 6.14, HBA 12, HBD 2, PSA 134.16, QED 0.2
Compound (SMILES): Cn1c(CSc2ccc(F)cc2)c(C(=O)Nc2cc[nH]n2)c2cc(O)c(Br)cc21
InChIKey: YLDUMPGCILNJNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG extracted from membrane (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.34, ALogP 5.05, HBA 5, HBD 3, PSA 82.94, QED 0.35