lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CS(C)(=O)=O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: WLPDBPBUUFQCOX-SGTLLEGYSA-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 = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.92, ALogP 3.59, HBA 6, HBD 0, PSA 94.37, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCCCC2)c1
InChIKey: WWQBHQKZENGCNL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.46, ALogP 3.38, HBA 5, HBD 2, PSA 105.39, QED 0.76
Compound (SMILES): CN(C)c1ccc2c3c(cccc13)S(=O)(=O)NC2c1cc(Cl)cc(Cl)c1O
InChIKey: UCCHQPAEZRYIGV-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.32, ALogP 4.3, HBA 4, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C(CSc1nc(Cc2ccc3ccccc3c2)cc(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: BQTSNUIAXRFMCA-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 593.67, ALogP 4.44, HBA 10, HBD 2, PSA 165.02, QED 0.11
Compound (SMILES): Nc1nc(-c2cnc3ccccn23)cs1
InChIKey: OTKPANLGOJZPKP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 216.27, ALogP 2.04, HBA 5, HBD 1, PSA 56.21, QED 0.68
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(C#N)c(Cl)c2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: IYTXYULJFPCOQX-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 = 504.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.9, ALogP 3.61, HBA 6, HBD 2, PSA 103.39, QED 0.66
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCCN
InChIKey: BOWMGENZKFTFRT-VWLOTQADSA-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 559.72, ALogP 3.65, HBA 6, HBD 4, PSA 128.61, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccc4nc(NC(=O)C5CC5)nn4c3)cc12)c1cccc(F)c1
InChIKey: FNXRPMXZSCPRPJ-INIZCTEOSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C)c3cc(-c4cccs4)c(C=O)nc23)ncc1C#N
InChIKey: BIIQEYPCBIHDGU-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 = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.52, ALogP 3.69, HBA 9, HBD 2, PSA 121.93, QED 0.3
Compound (SMILES): COc1ccc(CNCCc2ccc(O)cc2)cc1OCc1ccccc1
InChIKey: PHONTIFVNPJZCU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 2, PSA 50.72, QED 0.56
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: AGGLVRRXRHFAJT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Negative allosteric modulation of EAAT1 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.9, ALogP 2.38, HBA 4, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@@H]1C(=O)CC[C@]4(OC(C)=O)[C@H](C2)N(C#N)CC[C@@]314
InChIKey: HDXDRMDKYRDQQZ-OBZTUIKSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at TLR4 in mouse BV-2 cells assessed as inhibition of LPS-induced NO overproduction incubated for 24 hrs by 2,3-diaminonaphthalene reagent based microplate reader analysis
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 368.39, ALogP 1.47, HBA 7, HBD 0, PSA 88.86, QED 0.58
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: WLWKNXUSLSOAGM-HSGLFRJESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG at -80 mV holding potential by whole cell patch clamp recording assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 872.95, ALogP 6.8, HBA 12, HBD 4, PSA 198.18, QED 0.05
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: ZPMSZLAKCQZZNK-PKLSKMGNSA-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 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 706.8, ALogP -1.76, HBA 9, HBD 8, PSA 255.15, QED 0.15
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2ccc(Cl)cc2Cl)s1
InChIKey: IBCKRAHHFOYQCX-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 41720 nM (pChEMBL 4.380000114440918)
Descriptors: MW 317.2, ALogP 3.52, HBA 4, HBD 2, PSA 76.21, QED 0.9
Compound (SMILES): c1ccc(-c2cc3c(NC4CCOCC4)ncnc3[nH]2)cc1
InChIKey: GJLZSAYTHSGEED-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 294.36, ALogP 3.22, HBA 4, HBD 2, PSA 62.83, QED 0.78
Compound (SMILES): COc1nn2cc(-c3cc4ccc5c(c4o3)OCC(COc3ccc(F)cc3)O5)nc2s1
InChIKey: VJSADDJHZGKMFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.45, ALogP 4.57, HBA 9, HBD 0, PSA 80.25, QED 0.39
Compound (SMILES): CCOc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccc(OCC)cc2)NC(=O)CC)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)cc1
InChIKey: JBBIETPVQZOMML-SUMGDUILSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1163.39
Compound (SMILES): CC(C)C[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1C
InChIKey: DLKOYFICKLBEHK-DQEYMECFSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: FTPCTNFKKVULQC-KXXGJQBSSA-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 = 596.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.46, ALogP 3.24, HBA 6, HBD 2, PSA 103.39, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C)cc2)c(OC)c1
InChIKey: GNEGDFUBEXCRMW-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 286.33, ALogP 3.66, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)/C=C/C(=O)c4ccccc4)C(=C)[C@@H]3C[C@H]12
InChIKey: IDUMYPRXWDAXIV-WNJIRKFXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 406.48, ALogP 4.2, HBA 5, HBD 0, PSA 69.67, QED 0.32
Compound (SMILES): CC(C)Cn1cc(C(=O)N[C@@H](C)c2cccc(F)c2)c2cc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)ccc21
InChIKey: XFUCQGXUMLBHOO-IBGZPJMESA-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 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 538.63, ALogP 5.99, HBA 6, HBD 2, PSA 93.32, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: KDAMPCISNLTWPL-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 = 62.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 558.47, ALogP 3.53, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): COc1ccc(OC)c(/C=C2\N=C(N)NC2=O)c1.Cl
InChIKey: KMHYFMRONYPBNG-BORNJIKYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] Ketanserin from 5HT2A receptor (unknown origin) incubated for 0.5 hrs by microbeta2 plate reader assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 247.25, ALogP 0.49, HBA 5, HBD 2, PSA 85.94, QED 0.76
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cccc(Cl)c3)cn2)CC1
InChIKey: SQBDIUYYMTXJNO-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 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 444.92, ALogP 4.21, HBA 4, HBD 1, PSA 69.3, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)CN2C(=O)CCc3cc(-c4ccc5nnc(Cc6ccc7ncccc7c6)n5n4)ccc32)CC1
InChIKey: UJUIAGGDNZFXEM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 2.46 nM (pChEMBL 8.609999656677246)
Descriptors: MW 610.7, ALogP 2.31, HBA 9, HBD 0, PSA 133.97, QED 0.29
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccc(C(=O)NCc3ccccc3)cc2)c(O)cc1O
InChIKey: BPVNCFMPQPJVDL-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.5, ALogP 5, HBA 5, HBD 3, PSA 87.38, QED 0.4
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)COC1
InChIKey: QWIYHMAATGUUNQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 538.57, ALogP 3.73, HBA 8, HBD 0, PSA 69.59, QED 0.37
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.01, ALogP 2.99, HBA 9, HBD 4, PSA 139.18, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O)C2(C)C)C(C)(C)C
InChIKey: XHMGCCSDDIDVLY-KBUCOWLLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 15 mins by FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.69, ALogP 0.05, HBA 6, HBD 5, PSA 179.8, QED 0.27
Compound (SMILES): Cn1cc(-c2cnc3ccn(C(C)(c4ccccn4)c4ccccn4)c3c2)cc(NC2CCNCC2)c1=O
InChIKey: BMPWOCQJTUYDKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2
InChIKey: GHCJQLASOULTSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: LEKVGLQSTIDODU-DTXPUJKBSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 724.91, ALogP 3.77, HBA 9, HBD 6, PSA 192.05, QED 0.03
Compound (SMILES): NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: QQCDWCOXUBUYDI-HTICZQJRSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.92, ALogP 3.85, HBA 6, HBD 1, PSA 78.85, QED 0.71
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)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)cc1
InChIKey: MVBVPHFFZQUTBB-XJOAVGBHSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1119.34
Compound (SMILES): Cc1nn(C)cc1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: BLJNUCHZPSMXNQ-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 290.33, ALogP 2.73, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1cc(O)ccc12
InChIKey: XOMVLWOGBXQYAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.22, ALogP 1.8, HBA 5, HBD 4, PSA 116.92, QED 0.53
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(C)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: RJAZKROXQQSZJZ-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 612.78, ALogP 4.04, HBA 8, HBD 2, PSA 104.6, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIKey: ZORUMGHLMKWRPP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 472.42, ALogP 2.76, HBA 7, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): Cl.Cl.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)ccc12
InChIKey: BVFONFUUWORSPO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 4, PSA 86.28, QED 0.46
Compound (SMILES): CN(C)CCCn1cc(/C=C2\Oc3cc(OCCN4CCCCC4)ccc3C2=O)c2ccccc21
InChIKey: PFHXPKPSRDGFGL-USHMODERSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant human SHIP2 (418 to 884 residues) using PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by UV/visible microplate spectrophotometric analysis
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 473.62, ALogP 5.07, HBA 6, HBD 0, PSA 46.94, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Nc2ccc3c(-c4cn[nH]c4)n[nH]c3c2)c1
InChIKey: MUQJVFNTITWDDU-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.45, ALogP 5.34, HBA 4, HBD 5, PSA 110.52, QED 0.27
Compound (SMILES): FC1(F)CCC(NC2Cc3cc(Cl)ccc3-n3c(nnc3[C@H]3CC[C@H](Oc4ccccn4)CC3)C2)CC1
InChIKey: PNMGGLUAQOVSMJ-BCHSRONZSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.05, ALogP 6.06, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC(C)=O)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FHXPYIBOQQULGO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 245.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 570.68, ALogP 4.33, HBA 8, HBD 2, PSA 127.98, QED 0.29
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@@H]2NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCCCCC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(N)=O)CSCCC3=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OSOATAVCGKYZJQ-HAQFKNNNSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1736.01
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CP(=O)(O)O
InChIKey: VNMFURBRXFDBRC-JKUQZMGJSA-N
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.15, ALogP -2.91, HBA 6, HBD 6, PSA 158.76, QED 0.12
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CCNCC1
InChIKey: RVIJINNHRKPUHQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 536.65, ALogP 4.11, HBA 7, HBD 4, PSA 104.62, QED 0.35
Compound (SMILES): CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1
InChIKey: JTFCZCDNOWUZNN-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Eis protein using kanamycin as substrate preincubated for 10 mins followed by AcCoA addition and measured every 30 secs for 20 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.54, ALogP 3.59, HBA 6, HBD 1, PSA 55.04, QED 0.68
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: NZFYVDSLZDHEAB-UHFFFAOYSA-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.32, ALogP 3.56, HBA 4, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): CC(C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C
InChIKey: WCTYFDPORNSTQS-HIWISSPRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using MCA labeled GKPILFFRLK(DNP)-D-R-NH2 as substrate preincubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 771.94, ALogP 2.45, HBA 9, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: HNCWEEAPOSPAST-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 461.56, ALogP 5.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): O=C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: XXCXONRLKKHITM-YADHBBJMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 445.56, ALogP 2.27, HBA 5, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)C2CCCC2)cc1C(=O)NC(C)c1cccc(-c2nccs2)c1
InChIKey: ULCXXWKQMXYKPP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 5.83, HBA 5, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N(C2CCOCC2)Cc2nnc(C)n2-3)c(C)c1
InChIKey: UIZRBMRIVVBQAA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.48, ALogP 2.93, HBA 9, HBD 1, PSA 90.22, QED 0.71
Compound (SMILES): Cc1nnc2c(NCCCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: LKCXFTCPJFXGSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.51, ALogP 4.08, HBA 7, HBD 2, PSA 93.44, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)cc2cccnc12)c1ccc2c(c1)OCCCO2
InChIKey: OVGRJXCCNBYJBR-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 354.79, ALogP 4.3, HBA 4, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): COc1cccc(-c2cc3c(cc2NS(=O)(=O)c2ccccc2OC)C(=C(C)C)C(=O)N3)c1
InChIKey: GJSISHSALKNYIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 464.54, ALogP 4.92, HBA 5, HBD 2, PSA 93.73, QED 0.51
Compound (SMILES): Cn1cnnc1[C@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC[C@@](C)(O)C4)cn3c2=O)c1)C1CCC1
InChIKey: OXNOMEAWUJEOLG-LBNVMWSVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 554.62, ALogP 4.52, HBA 8, HBD 1, PSA 80.59, QED 0.38
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccccc1
InChIKey: RUVYPTGXKNMWNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 28697 nM (pChEMBL 4.539999961853027)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): Cc1cnc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nncn1-2
InChIKey: SKRGVHZRTWNZBF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.5, ALogP 2.4, HBA 11, HBD 1, PSA 111.7, QED 0.51
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(F)ccc24)CCCC3)c1)N(C)C
InChIKey: SIZPSOGNDAPIKG-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 42.16 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.67, ALogP 6.64, HBA 5, HBD 2, PSA 66.49, QED 0.29
Compound (SMILES): CCOc1ccc(-c2c(-c3ccc(OC)cc3)noc2C)cc1
InChIKey: QJYIQSSYSCXWLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 309.37, ALogP 4.72, HBA 4, HBD 0, PSA 44.49, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)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](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(N)=O)C(=O)O
InChIKey: FELYREZKOXUIOQ-CPENTIRZSA-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 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 4720.31
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)N4CCC[C@H](C(N)=O)C4)cc1F)(C3)C2
InChIKey: YHCPCROFMKBZOF-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 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 506.64, ALogP 3.58, HBA 4, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): CCNC(=O)N1CCCCC(NC(=O)c2cc(O)cc(NC(=O)c3cc(C)cc(C)c3OC)c2)C1
InChIKey: ZGGGHNAIUHCVPC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.58, ALogP 3.58, HBA 5, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CCC[C@H]1CN
InChIKey: YDYNYFRLVJMSDI-WNJJXGMVSA-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 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 657.82, ALogP 3.04, HBA 8, HBD 4, PSA 161.81, QED 0.23
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccoc4)nc3)nc(-c3ccc(N)nc3)nc21
InChIKey: VSFCGHQYOCWRAL-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 412.46, ALogP 3.76, HBA 9, HBD 2, PSA 120.57, QED 0.43
Compound (SMILES): COc1cc(CN2CCCOC2=O)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: MRJNTERWYBLSOU-CQSZACIVSA-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 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 600.42, ALogP 5, HBA 10, HBD 2, PSA 168.66, QED 0.32
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c2cc(O)ccc21
InChIKey: RTVNHESYRFFIKI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 8.22 nM (pChEMBL 8.09000015258789)
Descriptors: MW 448.44, ALogP 3.86, HBA 5, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): O=C[C@@H](CC(=O)O)NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: HTFLQYCMCPOSAS-OAQYLSRUSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.53, ALogP 2.17, HBA 6, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): CC(Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: DUVFAELAGKYFPI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of AurkA (unknown origin)
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.5, ALogP 4.4, HBA 7, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: KSAICMSSAPGTMK-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 503.6, ALogP 2.53, HBA 6, HBD 3, PSA 146.87, QED 0.39
Compound (SMILES): c1cnc2ccc(Cc3nnc4ccc(-c5ccc6c(c5)OCCO6)nn34)cc2c1
InChIKey: HKXOAKRRTZOQFN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 10.04 nM (pChEMBL 8)
Descriptors: MW 395.42, ALogP 3.7, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): CCCCCn1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c2ccccc21
InChIKey: RZGZFONKKPMOLH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXbeta using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.41, ALogP 5.02, HBA 5, HBD 2, PSA 75.6, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cnn(C2CCCCC2)n1)B(O)O
InChIKey: BRZKOFBELIJTBV-ZDUSSCGKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1573 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.19
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: JOKMDHAIMKSCLM-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 433.51, ALogP 4.86, HBA 7, HBD 0, PSA 79.38, QED 0.28
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: GEEIKNZPSOMCEF-HNZKXKKDSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wildtype human THP1-Dual cells assessed as IRF activation incubated for 24 hrs by QUANTI-Luc reagent based luminescence assay
Measurement: EC50 = 37030 nM (pChEMBL 4.429999828338623)
Descriptors: MW 674.49, ALogP -0.6, HBA 19, HBD 6, PSA 300.19, QED 0.14
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3ccc(Cl)cc3)c3ccccc32)s1
InChIKey: BJUQDWILRGBORQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.84, ALogP 5.27, HBA 4, HBD 1, PSA 59.3, QED 0.49
Compound (SMILES): COc1ccccc1C1OCC(=O)NCCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: UNKFEHZOPXDGRC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 444.96, ALogP 4.35, HBA 4, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3c[nH]c4ccccc34)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: YDJUUNZVZHKLNO-XIHWXSCXSA-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 = 335.34 nM (pChEMBL 6.46999979019165)
Descriptors: MW 667.94, ALogP 6.9, HBA 6, HBD 4, PSA 114.37, QED 0.21
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1cc(Cl)c2ccc(OC)c(CC(=O)O)c2n1
InChIKey: WDYGWGFAOSXCGD-PGGUUEOZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 617.01, ALogP 3.61, HBA 10, HBD 1, PSA 170.87, QED 0.25
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccc(F)nc5F)c4c3C2)C1
InChIKey: ONOXHVMGAQROHA-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 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 466.32, ALogP 4.51, HBA 3, HBD 2, PSA 69.22, QED 0.55
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ncnc3[nH]ccc23)cc1
InChIKey: URAZOUIZVICYES-OAHLLOKOSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 323.4, ALogP 2.94, HBA 4, HBD 3, PSA 96.69, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CC(C)C)C3)c2C2CC2)c(C)c1C
InChIKey: PFEXTYALYCVDGY-FCEUIQTBSA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.62, ALogP 6.6, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N[C@@H](C(N)=O)C(C)C)c3)nc2c1
InChIKey: VIIPKRRSTUVGDE-OAQYLSRUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.31
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl)C(C)C
InChIKey: PQNJYNTYQQZVFE-KXBFYZLASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Binding affinity to N-terminal His-tagged Caspase-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 475.33, ALogP 1.77, HBA 6, HBD 3, PSA 138.87, QED 0.41
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cccnc3)c1)NC(=O)C2=C(C)C
InChIKey: ACJKVKCUGDHGGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 435.51, ALogP 4.3, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MFUCEAAUMRNNAT-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 = 7526 nM (pChEMBL 5.119999885559082)
Descriptors: MW 388.4, ALogP 1.05, HBA 6, HBD 2, PSA 142.69, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nnc(C)n1-2
InChIKey: PXEMBSVASUPWSW-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 458.53, ALogP 2.71, HBA 11, HBD 1, PSA 111.7, QED 0.49
Compound (SMILES): COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@@H](C)C(=O)N(C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
InChIKey: PGHDTEOXCASCRK-GTOJURISSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 707.69, ALogP 4.07, HBA 11, HBD 2, PSA 204.51, QED 0.2
Compound (SMILES): O=C1CCOc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4c3)cc21
InChIKey: OTOWCUCXMWTAFP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 19.85 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.45, ALogP 4.5, HBA 6, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: OKPRUIQXWLKYLL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 343.17, ALogP 1.94, HBA 7, HBD 3, PSA 146.98, QED 0.57
Compound (SMILES): CCOc1cc(Br)c(C=O)nc1NC(=O)Nc1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(C#N)cn1
InChIKey: YHSZOOOBJFZLJV-LLVKDONJSA-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 580.23, ALogP 5.81, HBA 8, HBD 2, PSA 139.12, QED 0.32
Compound (SMILES): NC(=O)CCCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: GVSBWDRVUQLAMB-MHZLTWQESA-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 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 719.29, ALogP 6.5, HBA 10, HBD 2, PSA 137.07, QED 0.09