lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2ccccc2)c1.Cl.Cl
InChIKey: CFBUIXYWNFZFNU-NTEVMMBTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 1.96, HBA 3, HBD 4, PSA 91, QED 0.46
Compound (SMILES): CCOc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: UBKXKRWZQWWLEP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.91, ALogP 3.6, HBA 7, HBD 1, PSA 99.58, QED 0.66
Compound (SMILES): CC(C)c1ccccc1[C@H]1[C@@H](NCc2cccc3c2OC(C)(C)C3)[C@H](C(C)(C)C)[C@@H](C(=O)O)N1C(=O)[C@@H]1CCCCO1
InChIKey: CTKWASSLHRPSJY-IIZANFQQSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 576.78, ALogP 6.25, HBA 5, HBD 2, PSA 88.1, QED 0.41
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2OCCN)c(Cl)c1Cl.Cl
InChIKey: LRHKTFAAYINDIL-FVGYRXGTSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 443.29, ALogP 2.42, HBA 5, HBD 5, PSA 146.54, QED 0.42
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N2C(=O)C(c3ccc(C(F)(F)F)cc3)=C(c3ccccc3)C23C=CC(=O)C=C3)c(OC)c1OC
InChIKey: CVGQSQBFFAZFHJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 686.73, ALogP 7.11, HBA 6, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan as substrate incubated for 48 hrs by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)cn1
InChIKey: FJOOPNJGDCOLAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3ccc(OC)cc3n2)cc1
InChIKey: ZPGXCFLEPOTDQN-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): COc1cc(-c2nc(SCC(=O)NC(=O)Nc3ccccn3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC
InChIKey: XKSQWVMTWOYNDS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 in presence of NADPH generating system by fluorescence assay
Measurement: IC50 = 17243 nM (pChEMBL 4.760000228881836)
Descriptors: MW 606.06, ALogP 5.27, HBA 11, HBD 3, PSA 160.38, QED 0.16
Compound (SMILES): N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)NCCCO
InChIKey: BGUIMPOZOGHVRL-KRWDZBQOSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 344.48, ALogP 2.34, HBA 4, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: KKEICQQVQJROGA-HIXSDJFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.97, ALogP 3.28, HBA 6, HBD 2, PSA 118.69, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](Cc2ccccc2)C1
InChIKey: BARCLVRRHIHSHU-GOSISDBHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.49, ALogP 1.25, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5Br)nc4n3)nc12
InChIKey: DDTUQJYDFJCYMP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 420.27, ALogP 3.88, HBA 7, HBD 0, PSA 73.27, QED 0.43
Compound (SMILES): CCOC(=O)c1cc2ccc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
InChIKey: ANIXUJWNKXQDNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 560.7, ALogP 4.36, HBA 11, HBD 1, PSA 125.55, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1
InChIKey: LKRHMKMFRULZMI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CHO-K1 cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC(C)(C)CC1=O
InChIKey: CKMGIAVCGSOXAT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by thin layer chromatographic method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.86, ALogP 5.15, HBA 4, HBD 0, PSA 48.3, QED 0.62
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3ccco3)nc12
InChIKey: OHJJQVPURHXJHQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 6.43 nM (pChEMBL 8.1899995803833)
Descriptors: MW 329.41, ALogP 3.6, HBA 8, HBD 2, PSA 89.86, QED 0.59
Compound (SMILES): CC1C(=O)N(C)c2ccc(NCc3ccccc3)cc2N1C1CC1
InChIKey: XEANLXRVOXWRDA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.42, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CN1CCCCC1CCN1c2ccc(Cl)cc2Sc2cc3ccccc3nc21
InChIKey: PTDUAULVBZRNBX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE
Measurement: IC50 = 122.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 409.99, ALogP 6.37, HBA 4, HBD 0, PSA 19.37, QED 0.5
Compound (SMILES): COC(=O)CCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: IKIASQZYYKDQIY-OQLLNIDSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 279.37, ALogP 1.35, HBA 4, HBD 2, PSA 76.71, QED 0.37
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-RITPCOANSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: VQOLNDHLOBZXNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.81, ALogP 3.16, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc(Br)cc2)cc1
InChIKey: RPUAKUQHFSISQO-NJNXFGOHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 915.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 522.45, ALogP 3.7, HBA 6, HBD 2, PSA 118.69, QED 0.36
Compound (SMILES): CC1(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: JFDIOVWZTRBCIE-AYGLRHSPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 49450 nM (pChEMBL 4.309999942779541)
Descriptors: MW 488.71, ALogP 4.26, HBA 5, HBD 4, PSA 97.99, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VNOIISWSHOWBRB-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.25, ALogP 3.36, HBA 4, HBD 2, PSA 107.26, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc23)cc1
InChIKey: OZDMVMOWTKVPJP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 492.5, ALogP 5.6, HBA 8, HBD 2, PSA 132.17, QED 0.22
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(Br)c3)cccc21
InChIKey: CCRYZWHFGSGXGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 356.26, ALogP 4.24, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)cc1
InChIKey: GCHFZFNDMQPUOX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.61, ALogP 3.43, HBA 7, HBD 2, PSA 106.32, QED 0.51
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4ccco4)cc3)c2)n1
InChIKey: NUYIEPZAELNTGF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.57, ALogP 5.25, HBA 7, HBD 2, PSA 106.35, QED 0.24
Compound (SMILES): Cn1cc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccc(Cl)c(Cl)c2)[C@@H](N)CC3)cn1
InChIKey: IKIWDLYEKXJCER-OFNKIYASSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 509.46, ALogP 3.68, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc([N+](=O)[O-])c4)cc23)cc1
InChIKey: RBLYSHSKBRKACD-PFUSVQNESA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 7571 nM (pChEMBL 5.119999885559082)
Descriptors: MW 718.73, ALogP 7.48, HBA 8, HBD 4, PSA 200.78, QED 0.06
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CCCCC1C
InChIKey: RDQRLSIYXYDJPR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 677.77, ALogP 7.27, HBA 8, HBD 2, PSA 105.26, QED 0.16
Compound (SMILES): Fc1ccc(-c2[nH]c3cc4c(cc3c2Cn2ccnc2)OCO4)cc1
InChIKey: PEHACQGHHXBHHK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 210.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.34, ALogP 3.95, HBA 4, HBD 1, PSA 52.07, QED 0.62
Compound (SMILES): O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1ccccc1O
InChIKey: QURFUKFELKABCJ-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.46, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: FIONNDWMDHTQML-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 405.79, ALogP 2.9, HBA 6, HBD 2, PSA 113.39, QED 0.81
Compound (SMILES): Cn1c(-c2ccccc2Cl)nc2c(NC3CCCC3)ncnc21
InChIKey: YAQCXGWJUWOBGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 327.82, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(Cl)c2)c1
InChIKey: SAJNMNFACDALOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.8, ALogP 5.1, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)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](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: AUFIRJBXWORFCH-CCJXBHPDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 6.99 nM (pChEMBL 8.15999984741211)
Descriptors: MW 3513.88
Compound (SMILES): Cc1c(C(=O)N(C)C)c(C)[n+](C)c2cccc(OC(=O)N(C)C)c12.[I-]
InChIKey: WUZSRNCXQVERMJ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.41, ALogP 2.04, HBA 3, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CCSc1c(C(=O)N2CCOCC2)cnc2ccc(OCc3ccccc3)cc12
InChIKey: INDSTSRQMXNXSG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 408.52, ALogP 4.4, HBA 5, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
InChIKey: BKAVTGWYZACWLT-NTEUORMPSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation by measuring increase in CD3 positive cells incubated for 3 days followed by 11 days incubation post compound wash out with subsequent stimulation with IL-2 every 3 days measured after 14 days by flow cytometry
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 392.43, ALogP 3.7, HBA 7, HBD 1, PSA 99.13, QED 0.28
Compound (SMILES): Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)n1
InChIKey: BSHWVICCIKEQDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): CCCCCCC[C@H](N)[C@H](O)C(=O)N(C)[C@@H](CC[S+](C)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: VUIHOFONJHXOQE-ZPPOLDLBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) using hippuryl-L-histidyl-L-leucine as substrate preincubated with substrate for 30 mins followed by enzyme addition measured after 30 mins by LC/MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 527.68, ALogP 1.15, HBA 7, HBD 5, PSA 176.25, QED 0.15
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)C1CCCCC1
InChIKey: BYTQJPSESGNQBG-HITKSXFTSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 926.98, ALogP -1.42, HBA 13, HBD 12, PSA 371.08, QED 0.05
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-WCWDXBQESA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(C)nc12
InChIKey: PUDSKOWMVKQSLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 4.04, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1Cl
InChIKey: OVHQBLNZTMXEHQ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 510.04, ALogP 5.83, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCC(C(=O)Nc2ccc(/C=C/C(=O)NO)cc2)CC1
InChIKey: LJISYFKMGCFALW-ODCIPOBUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 782.77, ALogP 9.22, HBA 6, HBD 3, PSA 123.57, QED 0.09
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: PKPRKZDRNVWLPF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.45, ALogP 4.52, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): Cc1ccn(CCN2CCC(Cc3ccccc3F)CC2)n1
InChIKey: RNRLYKOJLSLHGX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.41, ALogP 3.29, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): CCOC(=O)CSc1nc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c(C#N)c(-c2ccc(F)cc2)n1
InChIKey: WNEBSXIACMMFKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 568.59, ALogP 5.24, HBA 9, HBD 2, PSA 156.87, QED 0.14
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: NZRSANOBFLAIGO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 342.44, ALogP 4.84, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCCO)c2ccccc12
InChIKey: DJJAQYIPZUOPPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.45, ALogP 5.38, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: BPQAFMPCMVIARX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulation of mGlu7 (unknown origin) in cells expressing G protein-regulated inwardly rectifying potassium channels (GIRKs) assessed as inhibition of L-AP4-induced response measured by thallium flux assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 436.39, ALogP 4.22, HBA 7, HBD 1, PSA 87.5, QED 0.57
Compound (SMILES): C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1CC[C@H](C)C(=O)NCc1cn(Cc2cscn2)nn1
InChIKey: UHANVDCIJKVFCE-NGPSMWMRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 700.01, ALogP 8.07, HBA 8, HBD 1, PSA 91.16, QED 0.22
Compound (SMILES): N[C@H]1CC[C@@H](N(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: HMEWDDRNEULPCX-LWSSLDFYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.58, ALogP 3.75, HBA 4, HBD 2, PSA 54.18, QED 0.83
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc2ccccc12
InChIKey: NJBAKXDOLUIMFA-JTQLQIEISA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 260.34, ALogP 2.17, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: HBMUSHYHNFTSRL-AXRSMUBWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1170.51
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: JCFUGDBMQRYXAV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 764.93, ALogP 6.59, HBA 7, HBD 5, PSA 162.61, QED 0.08
Compound (SMILES): O=C(NCCCCCCNCc1ccccc1)c1cc(Cl)nc(Cl)c1
InChIKey: KZSCJDQFJGAFHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 380.32, ALogP 4.47, HBA 3, HBD 2, PSA 54.02, QED 0.47
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2N1c1ccn(C)n1
InChIKey: WJBPINNYICOLHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.51, ALogP 1.49, HBA 9, HBD 2, PSA 139.34, QED 0.61
Compound (SMILES): CCCCCCCC(=O)/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O
InChIKey: UGUAUVVIFZGGMQ-NYMASUJMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 458.51, ALogP -1.27, HBA 7, HBD 7, PSA 203.8, QED 0.1
Compound (SMILES): COc1ccc(CCN(C)CCCN2c3ccccc3Oc3ccccc32)cc1OC
InChIKey: JGMPYIDWHIMDRC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 418.54, ALogP 5.51, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4cccc(C#N)n4)CC3)cc2)cn1
InChIKey: DYRHNGMDYFJHGY-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.51, ALogP 2.62, HBA 7, HBD 1, PSA 103.91, QED 0.68
Compound (SMILES): COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2c2ncc(-c3ccccc3)s2)cc(OC)c1OC
InChIKey: WGYHHFDVXMGXJM-JJFYIABZSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA
Measurement: IC50 = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 728.42, ALogP 6.63, HBA 10, HBD 1, PSA 111.58, QED 0.12
Compound (SMILES): O/N=C/c1cnn(-c2ccccc2)n1
InChIKey: YEVBSIJRKZOGJB-YRNVUSSQSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake after 25 mins by flow cytometric analysis
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 188.19, ALogP 1.08, HBA 5, HBD 1, PSA 63.3, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: QXVMDBDHSIYUFR-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.46, ALogP 3.48, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NS(=O)(=O)c1ccc(C)cc1.[Na+]
InChIKey: XKZILVGTTJLWKA-DQGWMRGOSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 444.46, ALogP -1.77, HBA 8, HBD 6, PSA 182.49, QED 0.27
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc3ccccc3c2CN(CC(N)=O)C1=O
InChIKey: YIFWHJCELZDCAJ-IARZGTGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting analysis
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 630.75, ALogP 0.34, HBA 7, HBD 8, PSA 229.75, QED 0.08
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: KAYZHTXDZMMYRS-DHOXLJNLSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of recombinant human N-terminal His6-MBP-tagged PSA expressed in Escherichia coli BL21 STAR (DE3) using 4-Ala-MNA as substrate measured for 30 mins by thefluorescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 563.68, ALogP 1.48, HBA 11, HBD 4, PSA 151.65, QED 0.22
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5cnco5)ccc43)c3ccccc3)cc2)CC1
InChIKey: BSINTHDVFLDKAE-KTMFPKCZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.65, ALogP 4.48, HBA 7, HBD 2, PSA 93.95, QED 0.33
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@@H](F)C3)C2=O)cc1
InChIKey: UNVYDSCXINFREZ-FDFHNCONSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation counting method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 382.48, ALogP 3.63, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOC[C@H]4C)snc3c2)ccc1N
InChIKey: GJLUDXYDEJXFQH-LLVKDONJSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.45, ALogP 3.17, HBA 7, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: QYYMYUYMDHNSRF-XJIZABAQSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1187.42
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCNCC3)nccc21
InChIKey: DIAFQUNSIKOTAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.42, ALogP 1.68, HBA 6, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ncccc3F)cc21
InChIKey: PAAVMPPMNSWSSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.37, ALogP 4.18, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2cccc(C(F)(F)F)c2)[C@@H](N)CC3)c1
InChIKey: XKYMEOJCQGGMAS-YADHBBJMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 508.57, ALogP 3.4, HBA 6, HBD 2, PSA 99.24, QED 0.45
Compound (SMILES): CCOC(=O)Nc1cc2c(cc1F)CC1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=S)N1C2
InChIKey: PWXKBZVUWMHXAS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells assessed as inhibition of R1881-induced protein activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 492.45, ALogP 4.34, HBA 5, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)[C@H]3CC[C@H](N)CC3)cc12
InChIKey: QJFSDMJVPCGHFC-KYZUINATSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 13960 nM (pChEMBL 4.860000133514404)
Descriptors: MW 273.34, ALogP 1.6, HBA 4, HBD 4, PSA 109.82, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC1CC1
InChIKey: LENRMCXMTAUWPF-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 506.63, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccn(C)n3)nc2cc1OCCCN1CCCC1
InChIKey: PZPUORZZMLOXMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.64, ALogP 4.01, HBA 8, HBD 1, PSA 67.68, QED 0.47
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc2C1
InChIKey: ONSFYFQHGOOTMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 633.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.41, ALogP 2.02, HBA 6, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): COc1ccc(Cc2nnc3sc(-c4ccccc4OC)nn23)cc1
InChIKey: BMXUFOMGKDIBPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): COc1nc(S(C)(=O)=O)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: LJJUFMQDZAXCKZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 412.28, ALogP 2, HBA 7, HBD 1, PSA 115.32, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1c[nH]c2c(=O)n(Cc3cc(F)ccc3C#N)c(N3CCC[C@@H](N)C3)nc12
InChIKey: HIMWPIQNFTTWQP-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 520.59, ALogP 2.78, HBA 8, HBD 2, PSA 137.87, QED 0.41
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](COc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: MLLFERRZXWMXRQ-OXQOHEQNSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 499.49, ALogP 3.94, HBA 6, HBD 0, PSA 73.66, QED 0.46
Compound (SMILES): COc1ccc(CCN2CCCN(C3c4ccccc4CCc4ccccc43)C2)cc1OC
InChIKey: BSSCVDNUSGHAQM-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 442.6, ALogP 5.1, HBA 4, HBD 0, PSA 24.94, QED 0.53
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(OC(F)(F)F)cc3)nsc2C(F)(F)F)c(F)c1
InChIKey: WNZUTZZRYWFOLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 527.39, ALogP 6.6, HBA 5, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): Clc1cccc(Nc2cncc(N3CC4CC(C3)N4)c2)c1
InChIKey: FKTDACYAMWLNNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 0.124 nM (pChEMBL 9.90999984741211)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NCCO
InChIKey: OZFSRFILTKLOCC-UQZHZJRSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal FLAG-tagged human CB1 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 387.56, ALogP 4.78, HBA 3, HBD 2, PSA 61.86, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46