lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(SCC(=O)Nc2ccccc2)c2[nH]cnc2n1
InChIKey: OSCDWLWFLRMICV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 300.35, ALogP 1.67, HBA 6, HBD 3, PSA 109.58, QED 0.5
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C(=O)OC(C)(C)C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: MAXHXZXXHPTGFC-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 = 342.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 711.89, ALogP 6.18, HBA 10, HBD 2, PSA 140.45, QED 0.18
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
InChIKey: YVICAZJLKUSZMU-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 471.38, ALogP 3.64, HBA 5, HBD 1, PSA 79.53, QED 0.59
Compound (SMILES): CC(C)c1cccc(NC(=O)C2(NC(=O)NCCc3c[nH]c4ccccc34)CCCCC2)c1
InChIKey: AFAAWTYDUNFPAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 906.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.6, ALogP 5.47, HBA 2, HBD 4, PSA 86.02, QED 0.39
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: CNQFVOBRXMAMCE-COPLHBTASA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.21
Compound (SMILES): Cc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)coc12
InChIKey: KTQXWMYOQVQUSK-ZOXYEEGJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.63, ALogP 5.65, HBA 6, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
InChIKey: RVZBUEBWSLHLKO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 361.49, ALogP 4.2, HBA 2, HBD 2, PSA 48.13, QED 0.69
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cnc3ccc(-c4ccc5c(c4)OCO5)nn23)c1
InChIKey: HTGBMRWZCKXWIF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.33, ALogP 4.69, HBA 6, HBD 0, PSA 57.88, QED 0.5
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: TZVABTORJKXCKT-SFHVURJKSA-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 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cccs4)C(=C)[C@@H]3C[C@H]12
InChIKey: CVMQFEKTCMYFED-YTMVRGIBSA-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 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 358.46, ALogP 4.14, HBA 5, HBD 0, PSA 52.6, QED 0.45
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NOC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: UVGNPUVAXJSJIC-MPLVQAAQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 337.37, ALogP 2.03, HBA 6, HBD 1, PSA 86.39, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CNC(=O)c2cc(S(=O)(=O)F)ccc2OC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CBWOCNGGGPWUEP-HMTRHRDYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1853.16
Compound (SMILES): Cc1nnc2c(NCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: JMKXMPUAROVWKY-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.43, ALogP 2.91, HBA 7, HBD 2, PSA 93.44, QED 0.68
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1cccc(Cl)c1.Cl.Cl
InChIKey: IHKQHHHDXZYPLA-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.85, ALogP 3.57, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCCc3cccc(O)c3)ccc(O)c2N1
InChIKey: FLWNCDMYGRVGNL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 358.39, ALogP 1.68, HBA 6, HBD 5, PSA 111.05, QED 0.38
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: KQTJUJIRBPZXIR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 595.83, ALogP 9.76, HBA 5, HBD 3, PSA 91.93, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WFSQDXJPOVMYCF-MBTCXIHLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in CHO-K1 cells assessed as reduction in cAMP accumulation incubated for 30 mins by TR-FRET assay
Measurement: EC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 3862.44
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O)c1c[nH]nn1
InChIKey: PTAJPIBGXUCIDK-ZETOZRRWSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.51, ALogP -2.78, HBA 11, HBD 7, PSA 269.62, QED 0.11
Compound (SMILES): O=C(NCC1CCO1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: KWVFYHUBJOWJRT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.4, ALogP 3.07, HBA 5, HBD 2, PSA 94.74, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1cc(C)cc(C)c1)C1CCCC1)C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O
InChIKey: QPYJYLJVRHIMOB-YMLRZMTOSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 556.47
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ccc(F)cn2)n1
InChIKey: HQOVHYCOPNXPIB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.6, ALogP 3.86, HBA 10, HBD 1, PSA 97, QED 0.31
Compound (SMILES): CN(C)c1cccc([C@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIKey: CJDJNRBBYZQLNE-QGZVFWFLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.44, ALogP 2.35, HBA 4, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C(C)=O)cc1
InChIKey: ZGOKRAIADVIOHB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 3.3, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CC(C)Oc1cc2nc(C3CCOCC3)cn2cc1NC(=O)c1cccc(C(F)F)n1
InChIKey: MIKYVTSRACSQFR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using biotinylated peptide (IRAK1 activation loop sequence 360-389) as substrate incubated for 2 hrs in presence of 1 mM ATP by mesoscale detection method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 430.46, ALogP 4.6, HBA 6, HBD 1, PSA 77.75, QED 0.62
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GTORYCSJDNNQSH-DEUCSSKNSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1731.96
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(O)COc2ccccc2)cc1
InChIKey: UYIDDXCKLIHCPL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.47, ALogP 4.08, HBA 5, HBD 1, PSA 56.51, QED 0.49
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3cccc(S(N)(=O)=O)c3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: GJCDGHYBXDDGLD-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 614.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 579.68, ALogP 0.7, HBA 8, HBD 6, PSA 191.16, QED 0.2
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc(OC)c1OC
InChIKey: GCBCWSXGBNMKGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 142.45 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.55, ALogP 4.07, HBA 7, HBD 1, PSA 75.74, QED 0.47
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(O)c(O)c1
InChIKey: IOWJXPQRBSDASB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.27, ALogP 1.66, HBA 5, HBD 4, PSA 101.23, QED 0.63
Compound (SMILES): CC(C)N1CCN(CC2CCc3c(c4cc(F)ccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
InChIKey: KGCCYEQSHXXYQE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 492.6, ALogP 3.72, HBA 6, HBD 2, PSA 77.81, QED 0.41
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIKey: KOJXABWVUGMSEF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 423.57, ALogP 3.66, HBA 8, HBD 2, PSA 94.12, QED 0.51
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccccc5)ccc4=O)ccnc3c2)CC1
InChIKey: PZDZBMUDLPDHQV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 707.77, ALogP 5.47, HBA 9, HBD 1, PSA 126.31, QED 0.21
Compound (SMILES): O=C(NCCC1CCCC1)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: KJFITMGECKBXRB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 541.48, ALogP 4.86, HBA 4, HBD 2, PSA 85.51, QED 0.47
Compound (SMILES): CCOC(=O)CSc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: DWDFNHGZOQYGFQ-HOTGVXAUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.45, ALogP 5.39, HBA 5, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(Cl)c1CN1CCC(C2CCN(C(=O)c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
InChIKey: GJLBGLYQUJCSAH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 779.26, ALogP 6.26, HBA 9, HBD 2, PSA 125.87, QED 0.2
Compound (SMILES): COc1cccc(/C=C2\CC(=O)N(CCCCCCC(=O)NO)C2=O)c1
InChIKey: XJEFVLVPFYENFG-RVDMUPIBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 360.41, ALogP 2.29, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2c(-c3cccnc3)nc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: BXWBKWVCJFLYCC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 572.45, ALogP 7.55, HBA 7, HBD 2, PSA 98.26, QED 0.19
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c1/C(=C/c1ccc3[nH]cnc3c1)C(=O)N2
InChIKey: MSAAJGGJAFDFHM-LCYFTJDESA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.4, ALogP 2.95, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIKey: VTYJRHSVANEYQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.44
Compound (SMILES): COc1cc(F)c(-c2ccccc2)cc1C(=O)N[C@@H]1[C@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: JMJIUDODKIVOEE-NZAFDRAPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 588.58, ALogP 5.35, HBA 5, HBD 2, PSA 101.57, QED 0.29
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2C[C@@H](O)COc2ccccc2)cc1
InChIKey: UYIDDXCKLIHCPL-LJQANCHMSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.47, ALogP 4.08, HBA 5, HBD 1, PSA 56.51, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C1CCCC1)C(=O)NCC(=O)N[C@@H](C)B(O)O
InChIKey: WMCLIYDOLZXYFO-KTIFSJKTSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 539.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2OC)c(-c2ccc3oc(=O)cc(OC)c3c2)c1
InChIKey: WRVGDMAHTZGJSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 481.53, ALogP 5.03, HBA 7, HBD 1, PSA 104.07, QED 0.35
Compound (SMILES): CC(C)n1cnnc1-c1cccc(-c2coc3ccc(-n4cnc(C5CC5)c4)cc3c2=O)n1
InChIKey: WLJDPJABRNTJBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) preincubated with compound for 30 mins followed by ATP addition and measured after 120 mins by HTRF analysis
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 438.49, ALogP 4.76, HBA 8, HBD 0, PSA 91.63, QED 0.39
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccs2)n1)C(=O)NCc1ccccc1
InChIKey: ZDGDTEUUOXKROF-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 573.12, ALogP 5.45, HBA 5, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): C[C@@H]1COCCN1c1cc(C(C)(C)C#N)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: IXUFGVJMUPTWIQ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa S3 cells assessed as decrease in CHK1 phosphorylation at Ser345 residue pretreated for 20 mins followed by gemcitabine stimulation for 3.5 to 4 hrs by AlphaScreen SurFire assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.41, ALogP 2.17, HBA 7, HBD 1, PSA 95.65, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: QGNQEKJDMJPWOT-QESAQDPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 535.04, ALogP 2.18, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N(C)C)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: PUKZKECMSVAJLQ-WEOKSXGQSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 2545.99
Compound (SMILES): CC(C)(C(=O)O)c1ccccc1CCCN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: VYYQLUAUZGYADZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human H1 receptor expressed in PathHunter CHO-K1 HRH1 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 = 44.18 nM (pChEMBL 7.360000133514404)
Descriptors: MW 515.1, ALogP 6.73, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): Cc1nc(CCCc2ccccc2)sc1N1CCC[C@H]1C#N
InChIKey: TZEGDBMNHNFRDQ-INIZCTEOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP proteolytic activity transfected in PREP knockout HEK293 cells using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 311.45, ALogP 4.12, HBA 4, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: YXRCOVDMXPMYBQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.63, ALogP 3.51, HBA 11, HBD 1, PSA 109.89, QED 0.3
Compound (SMILES): COc1cc(-c2ccc3nccc(C(=O)N4CCC[C@H]4CNS(=O)(=O)C(F)(F)F)c3c2)ccn1
InChIKey: BHACKBXADUQRLD-INIZCTEOSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 494.5, ALogP 3.35, HBA 6, HBD 1, PSA 101.49, QED 0.56
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cnnn2-c2ccc3c(c2)OCO3)cc1F
InChIKey: RYEIAFKMPIWNGA-SQQLFYIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 152.27 nM (pChEMBL 6.820000171661377)
Descriptors: MW 370.36, ALogP 2.92, HBA 6, HBD 1, PSA 61.2, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@H](C(N)=O)C(C)C)C1=O
InChIKey: FEXDVNADCPOSMP-IQOUGVAMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 966.24, ALogP 1.93, HBA 10, HBD 10, PSA 291.19, QED 0.04
Compound (SMILES): COc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1
InChIKey: JYJVULWBZYULAJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 336.35, ALogP 3.9, HBA 5, HBD 3, PSA 91.68, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(C(F)F)cc5)c4c3)cc2)CC1
InChIKey: WNUNDOHSIYMMSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 227.7 nM (pChEMBL 6.639999866485596)
Descriptors: MW 419.48, ALogP 4.98, HBA 4, HBD 1, PSA 48.05, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCC(CN4CCN(C(=O)[C@H]5CC[C@@H](c6cc7c(N[C@H](C)c8cc(N)cc(C(F)(F)F)c8)ncnc7n(C)c6=O)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIKey: FUTHCLUTRFIAKK-VSACWKETSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 (unknown origin) mediated KRAS activation by HTRF method
Measurement: IC50 = 1023 nM (pChEMBL 5.989999771118164)
Descriptors: MW 969.12, ALogP 7.09, HBA 12, HBD 3, PSA 188.33, QED 0.14
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@H](C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: OHEJDSNTUSTAQJ-FIYVSTPASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 654.64, ALogP 4.71, HBA 7, HBD 3, PSA 148.1, QED 0.26
Compound (SMILES): Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: XFLXFFHAVGERDP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 423.51, ALogP 3.14, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(F)c3)nc2c1
InChIKey: QARNHTMGTLJXRC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of GST-tagged human FKBP51 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.43, ALogP 4.38, HBA 5, HBD 1, PSA 75.01, QED 0.64
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1CCc1ccc(O)cc1
InChIKey: RVHMHWHBWHJEQK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Toscana virus
UniProt: P37800
Assay: Inhibition of N-terminal His-tagged TOSV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.3, ALogP 2, HBA 4, HBD 3, PSA 81, QED 0.75
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@H](F)C3)n2)c(F)c1F
InChIKey: RBOAUACOQMQNBF-MSOLQXFVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 588.59, ALogP 4.8, HBA 8, HBD 3, PSA 118.13, QED 0.19
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2CC1CCCC(C(F)(F)F)C1
InChIKey: PWRDTTISIJMWBU-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 347.77, ALogP 3.89, HBA 5, HBD 1, PSA 55.63, QED 0.86
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: GSSBJWZIIJMIQY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 662.7, ALogP 5.37, HBA 10, HBD 2, PSA 131.81, QED 0.21
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OC[C@]1(O)Cc3cc(O)c(O)cc3[C@H]21
InChIKey: CJKVIXHMJFUBFG-ZWKOTPCHSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of recombinant alpha-synuclein (unknown origin) fibrillogenesis measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 ~ 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 328.32, ALogP 1.83, HBA 6, HBD 3, PSA 96.22, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: VJHCFCQJCMAQLH-LHAREUDBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1047.09
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(F)cc2)cc1
InChIKey: WDASQEINJGAJOU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 60.61 nM (pChEMBL 7.21999979019165)
Descriptors: MW 371.39, ALogP 4.94, HBA 4, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): Cl.NCC(=O)NCc1ccccc1Cn1nnc(-c2ccccc2)n1
InChIKey: XUAKXBCEOQVHBD-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): COC1(CCP(=O)(O)O)CCN(c2ncnc3[nH]c(=O)ccc23)CC1
InChIKey: QWWFKMFSJROXJF-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 368.33, ALogP 0.87, HBA 6, HBD 3, PSA 128.64, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(=O)n(Cc3ccc[nH]c3=O)c(=O)n2Cc2cc(F)c(F)c(F)c2)c(OC)c1
InChIKey: PRVISTXAGJMPOF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 515.45, ALogP 2.37, HBA 9, HBD 2, PSA 120.24, QED 0.35
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1
InChIKey: XBOTWAVTBMPNSI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 414.55, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): CN(CC1COCCO1)C(=O)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QUEYKERATKOXBN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 559.45, ALogP 3.04, HBA 6, HBD 1, PSA 95.18, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN4C(=O)C(=O)c5cc(C)ccc54)nn2)Cc2cc(/C=C/c4cc[n+](C)cc4)cc(c2O)C3)nn1.[I-].[I-]
InChIKey: OBXZRMVIQYWNRY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Aromatase by fluorimetric assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1337.64
Compound (SMILES): CN(CCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: FPHKCZOCTJCWAD-VAPNJYICSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 802.85, ALogP 5.5, HBA 11, HBD 4, PSA 178.86, QED 0.11
Compound (SMILES): O=C1NS(=O)(=O)CCOCCCCCCN2CC3(CCc4cc(Cl)ccc43)COc3ccc1cc32
InChIKey: QBWGEQPNKKSGAL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.06, ALogP 4.07, HBA 6, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(/C=C4/SC(=O)NC4=O)cc3)s2)cc1
InChIKey: RGCGZKRPJRZMGL-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 479.57, ALogP 4.28, HBA 9, HBD 2, PSA 124.84, QED 0.3
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](C)CO)n(C)n3)n2)c1
InChIKey: RDZUOEOCBZLODC-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 380.45, ALogP 2.35, HBA 7, HBD 3, PSA 104.96, QED 0.61
Compound (SMILES): Cc1cc(-c2nccn2C(C)c2ccccc2)cn(C)c1=O
InChIKey: RUOLDRIIBANRMU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.37, ALogP 3.17, HBA 4, HBD 0, PSA 39.82, QED 0.74
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2ccc(OC)cc2)c2ccccc2)cc1
InChIKey: CTKDEZKGOMOTBX-MOHJPFBDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.49, ALogP 5.18, HBA 4, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(Cl)nc2)N(C(=O)OCC2CCCCC2)C(=O)N1
InChIKey: BREJIFZYPQFFKA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.03, ALogP 5.92, HBA 6, HBD 1, PSA 97.83, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(C(=O)N3CCC(c4ccc(N)nn4)CC3)cc2)cc1
InChIKey: CTPXUBJHFXJSMB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Antagonist activity at TRPC6 (unknown origin) assessed as inhibition of channel activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.55, ALogP 5.17, HBA 5, HBD 1, PSA 81.34, QED 0.62
Compound (SMILES): C[Si]1(C)CCC(CN)CC1.Cl
InChIKey: GJDHHWATBGIHHG-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus matrix protein 2 expressed in Xenopus laevis oocytes by two-electrode patch clamp assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 157.33
Compound (SMILES): CN(C[C@H](N)c1cccc(Cl)c1)S(=O)(=O)c1cc(F)cc(F)c1
InChIKey: FUEUHQDTXBNXGN-HNNXBMFYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.81, ALogP 2.94, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): CN(CCCN(C)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
InChIKey: SIVKMVMSQFNJAG-KBOGUJPVSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 816.88, ALogP 5.52, HBA 11, HBD 3, PSA 170.07, QED 0.15
Compound (SMILES): Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
InChIKey: VXEWXCGZPAPUTJ-WTNAPCKOSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 438.5, ALogP 4.57, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4cccc(OC(F)(F)F)c4)s3)cc2)S1
InChIKey: SQTQKTZROLZMAO-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 538.55, ALogP 5.31, HBA 9, HBD 2, PSA 110.28, QED 0.24
Compound (SMILES): Nc1nc2ccc(C[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2cc1Br
InChIKey: QELIUVUFOGZUAF-XKDXWZMYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 469.34, ALogP 2.43, HBA 8, HBD 4, PSA 136.1, QED 0.36
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: JDXFSZZPGMJAEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 620.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 492.6, ALogP 3.85, HBA 6, HBD 1, PSA 87.76, QED 0.44
Compound (SMILES): O=C(O)CCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: BCKGHIMESBAZDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.73, ALogP 3.24, HBA 3, HBD 1, PSA 59.3, QED 0.83
Compound (SMILES): c1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: XZBIPBRJFAOFQK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 237.26, ALogP 4.13, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3ccccc3C3CC3)cc2F)cc1Oc1cnc2[nH]ccc2c1
InChIKey: JMPPAQAOUMVRMY-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 830.94, ALogP 9.25, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): CCC1(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CN(C)C1
InChIKey: GXZLLNSKZIRXTR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 365.4, ALogP 4.16, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3ccc(F)c(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: SEKHRVFJNILNHQ-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 537.6, ALogP 4.88, HBA 6, HBD 0, PSA 80.56, QED 0.31
Compound (SMILES): O=C(NCCCCN1CCCCC1)[C@@H]1C2CCC([C@H]1C(=O)Nc1ccc(Br)cc1)C21CC1
InChIKey: ODUINUSJLDZXFS-BWWMBTDCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 502.5, ALogP 4.82, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](CO)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: IBNUMYXFQGBEBR-UNBDJWOASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 560.66, ALogP 3.67, HBA 6, HBD 4, PSA 134.19, QED 0.34
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(COc4ccccc4Cl)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: RIWYMXRCBCYMRX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 533.37, ALogP 4.83, HBA 6, HBD 2, PSA 109.84, QED 0.33