lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](Oc3ncnc4cc(F)ccc34)C[C@@H]21
InChIKey: MZRNNRUIVXYBRQ-CZTHCNFISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 416.46, ALogP 3.86, HBA 5, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): O=C(c1ccco1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: JJBMOEKQDKFFPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.46, ALogP 3.13, HBA 8, HBD 3, PSA 127.59, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2)Cc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: STNQCWLNJDGHAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 477.97, ALogP 5.24, HBA 5, HBD 1, PSA 81.06, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOCCCCOc3cccc2c3)cc1OC
InChIKey: JLQNKNFGAZQZLQ-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 787.99, ALogP 8.64, HBA 10, HBD 0, PSA 111.22, QED 0.21
Compound (SMILES): CC(C)c1ccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)cc1
InChIKey: WDWXOGZMJHKNID-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.33, ALogP 3.99, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): Nc1nc(Cl)c2nc(S)n(Cc3ccc(F)c(Cl)c3)c2n1
InChIKey: GZWZOTNYXHNZOW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 344.2, ALogP 3.19, HBA 6, HBD 2, PSA 69.62, QED 0.55
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: GZADYKQLFNISTG-RCZVLFRGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin) using A-AMC as substrate
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.57, ALogP 4.68, HBA 3, HBD 4, PSA 108.21, QED 0.29
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cc(Br)ccc1O)CCC3
InChIKey: KJCMHRMMWHGUTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by addition of substrate and measured after 15 mins by Ellman's method
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: IQFAZQGYAWAMFL-MYYYXRDXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 494.6, ALogP 3.08, HBA 8, HBD 2, PSA 122.68, QED 0.3
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccccc4)n3c2)o1
InChIKey: PMJJGXAEXZHYMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.61, ALogP 6.01, HBA 8, HBD 0, PSA 77.28, QED 0.28
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccn3c2NC2CCCCC2)cc1Cl
InChIKey: NZXSWCLCRDCHGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 479.02, ALogP 6.8, HBA 6, HBD 1, PSA 64.59, QED 0.32
Compound (SMILES): N#Cc1cnc(NCc2cnccc2C(F)(F)F)cc1NCC1CCOCC1
InChIKey: JGZNUEJWLMPAAC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.4, ALogP 3.82, HBA 6, HBD 2, PSA 82.86, QED 0.78
Compound (SMILES): CC(=O)NCCC(C(=O)NCc1ccc(F)cc1)N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIKey: BGXDFHLXJXYJEI-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 513.66, ALogP 4.89, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cnn(-c3ccc(-c4nccs4)cn3)c2O)cc1
InChIKey: CMRFDYHBYZRUDW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.39, ALogP 3.64, HBA 7, HBD 1, PSA 87.62, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4cccc(F)c4)c3=O)cc2)c2c(N)ncnc21
InChIKey: MYRCTKCEUUSBDZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 552.61, ALogP 4.86, HBA 8, HBD 2, PSA 117.06, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(c3oc4ccccc4c3C(=O)c3ccccc3)CC2)cc1
InChIKey: HUYFGENREADJSK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 62595 nM (pChEMBL 4.199999809265137)
Descriptors: MW 425.53, ALogP 6.05, HBA 4, HBD 0, PSA 42.68, QED 0.35
Compound (SMILES): CNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1
InChIKey: DEXLRXUSNMAQRD-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.42, ALogP 2.56, HBA 5, HBD 2, PSA 85.25, QED 0.73
Compound (SMILES): CCCOc1nncc(-c2cnnc(OCCN(C)C)n2)n1
InChIKey: LPUWNMUGLGACON-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction in midazolam 1-hydroxylase activity by . high-pressure liquid chromatography-tandem mass spectrometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.34, ALogP 0.45, HBA 9, HBD 0, PSA 99.04, QED 0.69
Compound (SMILES): Cc1ccc(CC(C)CNC(=O)/N=C(\N)NCCCc2sc(N)nc2C)cc1
InChIKey: BIZMGZSJEDDVNF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.57, ALogP 2.77, HBA 4, HBD 4, PSA 118.42, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: XKBNOZCUHMWATD-FOWLNKMFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 88.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.47, ALogP 2.13, HBA 5, HBD 3, PSA 119.75, QED 0.6
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)nccc12
InChIKey: IWWFHNSLKXNOBM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 2.67, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CCc1cccc(CC)c1-n1c(C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: RLTAIKXUNHVLJW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 575.18, ALogP 6.58, HBA 6, HBD 1, PSA 67.23, QED 0.27
Compound (SMILES): CO[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@@H](O)C3)n2)CC1
InChIKey: DNQLQDZACRVRIW-AAVRWANBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.46, ALogP 1.66, HBA 7, HBD 4, PSA 122.39, QED 0.61
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1
InChIKey: HLOASMXRJBZZAG-IYBDPMFKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 48 hrs by cell proliferation assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.94, ALogP 2.91, HBA 7, HBD 2, PSA 100.51, QED 0.65
Compound (SMILES): CC(C)CCc1cc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)ccc1F
InChIKey: CLPRMBORELNQFX-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 385.39, ALogP 4.18, HBA 5, HBD 3, PSA 99.77, QED 0.57
Compound (SMILES): CSc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PZHHLVFWYKDPSX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.45, ALogP 4.45, HBA 4, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(Cl)c(Cl)c3)cccc21
InChIKey: UTPWEGFUFOMKAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.35, ALogP 5.54, HBA 2, HBD 1, PSA 12.03, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2cnc3ccc(-c4ccc5ncccc5c4)cn23)cc1
InChIKey: AAYFHKFUAWLHMY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 (138 to end residues) using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate incubated for 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.46, ALogP 4.49, HBA 5, HBD 1, PSA 68.52, QED 0.47
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: ALEALKZBRLEOJZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478, ALogP 5.11, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): O=C(/C=C/c1cc2ccccc2[nH]1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: WYMLEIQVIDRSKO-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.41, ALogP 3.48, HBA 4, HBD 2, PSA 79.78, QED 0.54
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)N2CCN(C)CC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NQFNQPADWFQNED-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 561.15, ALogP 6.1, HBA 6, HBD 0, PSA 58.44, QED 0.29
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)CC2
InChIKey: MAKALCNZAUINGU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 498.59, ALogP 2.64, HBA 10, HBD 2, PSA 104.34, QED 0.39
Compound (SMILES): CC(C)OC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)C
InChIKey: BHSQJGIHRTYLNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 358.42, ALogP 1.02, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): CCOP(=O)(/C=C/[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: NICUQVPQDBOIPE-SRPFOAAGSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15 assessed as reduction in free AMC release using Z-FR-AMC as a substrate measured over 30 mins by Cheng-prusoff equation analysis
Measurement: Ki = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 869.99, ALogP 7.67, HBA 12, HBD 3, PSA 178.21, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)CN([C@H](C)CCc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOXCLDKXSCBOOF-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.32, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(C)(C)CC4=O)cc2)cc1
InChIKey: KBENNVYLBBNWFR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 409.51, ALogP 4.14, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)S(=O)(=O)c1ccccc1
InChIKey: IEUNLLQUIVRACN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 368.44, ALogP 1.13, HBA 5, HBD 2, PSA 123.4, QED 0.82
Compound (SMILES): CC1(C)CN(c2cc(C(F)(F)F)cc3cncn23)CC[C@]12NC(=O)NC2=O
InChIKey: UBMTZODMRPHSBC-MRXNPFEDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human His-tagged IDO1 (Ala2 to Gly403 residues) expressed in Escherichia coli using tryptophan as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by RFMS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.36, ALogP 2.17, HBA 5, HBD 2, PSA 78.74, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cccc(Cl)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: CVTISFUIJNOONP-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.94, ALogP 4.1, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C(CCCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IEYQINPEMQKRDC-SNQNYYIKSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1665.93
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc2c(c1)ncn2CCN1CCOCC1
InChIKey: SRFDCZYNUJFSTL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 preincubated for 10 mins followed by tripeptide substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.54, ALogP 3.87, HBA 6, HBD 2, PSA 85.41, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: VKFZHZWJYKJRRR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 403.49, ALogP 4.42, HBA 4, HBD 4, PSA 109.14, QED 0.51
Compound (SMILES): Cn1cc2cc(-c3ccc(N[C@H]4C[C@@H]5CN(CC6CCOCC6)C[C@@H]5C4)nn3)ccc2n1
InChIKey: YGZMGSNKRRWPDT-XVAYZXCPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Displacement of [3H]NMS from rat muscarinic receptor M4 expressed in CHO cell membranes incubated for 3 hrs by radiometric scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 432.57, ALogP 3.58, HBA 7, HBD 1, PSA 68.1, QED 0.66
Compound (SMILES): Cn1cc(-c2cc(C(=O)NC3CC3)cc(Cc3ccccc3)n2)nn1
InChIKey: NUQGANYMFKALLD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.4, ALogP 2.36, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COC(=O)N2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)c1
InChIKey: IYECASUEGHSUDT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.58, ALogP 4.65, HBA 8, HBD 3, PSA 123.68, QED 0.34
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3sccc23)cc1C1CCCC1
InChIKey: BPARVJYVENJOLF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: RQSZWXLQUXSPHI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.48, ALogP 4.81, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)nc3c(N)nccn23)n1
InChIKey: PXRMQQANTCUKMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.32, ALogP 2.16, HBA 7, HBD 2, PSA 108.01, QED 0.59
Compound (SMILES): Nc1nccc2c(Br)cc3cc(C(=O)[O-])ccc3c12.[Na+]
InChIKey: QHEXEOIKPFUFSE-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 317.14, ALogP 3.43, HBA 3, HBD 2, PSA 76.21, QED 0.67
Compound (SMILES): CC(C)C(C(=O)Nc1nccs1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: KACPXLOEGJNMLQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.5, ALogP 5.17, HBA 4, HBD 2, PSA 74.85, QED 0.47
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2c1
InChIKey: UHAMREUUTPXOJY-WIRXAFICSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4cccc(OC)c4Cl)c(C)nc32)cs1
InChIKey: QFMZNDDXNKIBNE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.92, ALogP 4.56, HBA 7, HBD 2, PSA 81.07, QED 0.49
Compound (SMILES): COc1cc(C#N)c(C)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: HSUZXMWZIRSORF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.53, ALogP 3.89, HBA 7, HBD 0, PSA 97.87, QED 0.63
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)n1ccc2c(Cl)ccnc21
InChIKey: RHFMBXSVQZLTHQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 transfected in COS7 cells using pNP-TMP as substrate incubated for 35 mins
Measurement: IC50 = 26090 nM (pChEMBL 4.579999923706055)
Descriptors: MW 335.77, ALogP 2.64, HBA 5, HBD 1, PSA 81.06, QED 0.78
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(C)cc3)cccc21
InChIKey: BLYUUGHPSHYQAW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 307.46, ALogP 4.5, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CNC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(OC)cc32)cs1
InChIKey: TYFREKXWJOQZSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.9, ALogP 4.85, HBA 6, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: HKRKJLFTSWKQMN-FKRLEHQTSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1128.31
Compound (SMILES): CN(c1cnn(C)c1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: JCTREINTRHPOKL-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.41, ALogP 2.31, HBA 9, HBD 1, PSA 85.4, QED 0.56
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H]1CCC[C@H](N)C1)C(=O)NCC(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: RYUYXTFNRDGZEJ-YCRUBAMESA-N
Target: Ephrin type-A receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29320
Assay: Binding affinity to N-terminal His tagged EphA3 LBD (unknown origin) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 970.19, ALogP 3.54, HBA 10, HBD 11, PSA 281.91, QED 0.03
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2cccc(Cl)c2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DWXJSMNTIXJBTG-BWBFMJMBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to human P2Y14 expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 541.77, ALogP -0.18, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2cc(N3CCC(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIKey: ONEUSTMWWNNONL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 by CRA
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.42, ALogP 2.64, HBA 5, HBD 0, PSA 69.93, QED 0.61
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCOCC5)cc4Cl)CC3)noc2c1
InChIKey: LJDQVOLRQLNUCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 488, ALogP 5.1, HBA 6, HBD 0, PSA 50.97, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccc(F)cc3)CCS2(=O)=O)cc1
InChIKey: WZOFVGBBJCYAIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 427.52, ALogP 1.12, HBA 5, HBD 1, PSA 100.78, QED 0.74
Compound (SMILES): CC1(C)[C@@H](C(N)=O)C[C@H]1Nc1cc(NCc2cnccc2C(F)(F)F)ncc1C#N
InChIKey: NLJJDZMBYLCWHR-GDBMZVCRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.42, ALogP 3.29, HBA 6, HBD 3, PSA 116.72, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3ccccc3C2)cc1
InChIKey: NKUHCSUQMCHVMU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 2.75, HBA 3, HBD 2, PSA 52.57, QED 0.68
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3cccc(Cl)c3)cs2)C[C@@H]1O
InChIKey: PKHLGIWBWMPLAR-SUMDDJOVSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.04, ALogP 2.78, HBA 9, HBD 3, PSA 144.5, QED 0.36
Compound (SMILES): COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)c(O)nc2c1
InChIKey: NVJQOGNFLNQVIF-WSDLNYQXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.47, ALogP 3.04, HBA 8, HBD 2, PSA 105.39, QED 0.38
Compound (SMILES): COc1cc(C(=O)O)ccc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: YZGJUTIJDQPRPK-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.52, ALogP 5.12, HBA 6, HBD 2, PSA 102.29, QED 0.49
Compound (SMILES): CC(CCc1ccc(Cl)cc1)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: RWJJNMSFRCNLFI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.03311 nM (pChEMBL 10.479999542236328)
Descriptors: MW 386.88, ALogP 3.53, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3cnc4[nH]ccc4c3n2-c2cnn(CCCC#N)c2)o1
InChIKey: FWKNAFWXOMRAMD-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 signaling pathway in human THP-1 cells assessed as reduction in IL-4 induced STAT6 phosphorylation preincubated for 2 hrs followed by IL-4 addition and measured after 10 mins by HTRF method
Measurement: IC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 370.42, ALogP 4.58, HBA 6, HBD 1, PSA 88.36, QED 0.46
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CCCC(C)C(=O)O
InChIKey: VVABIMZPPYOGNI-SWHATTSASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.61, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H](C(C)(C)O)[C@@]2(C)C3)cc1
InChIKey: WMLSVZWELNQIFO-IRLDBZIGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 336.48, ALogP 4.7, HBA 3, HBD 1, PSA 38.05, QED 0.86
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)F)C1
InChIKey: TWRKYDNIAJQCRU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.48, ALogP 2.71, HBA 8, HBD 1, PSA 93.76, QED 0.62
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: SQQSGKXSYPFMGQ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 553.64, ALogP 5.99, HBA 6, HBD 2, PSA 103.87, QED 0.29
Compound (SMILES): COc1ccc(/C(C)=N\OCC(=O)N2CCOCC2)cc1OC1CCCC1
InChIKey: AXJHJFZCYOVDMB-QNGOZBTKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.45, ALogP 2.62, HBA 6, HBD 0, PSA 69.59, QED 0.54
Compound (SMILES): O=C(O)CNCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: LURSKVUJDNYDPG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H in human whole blood assessed as reduction of calcium ionophore A23187-stimulated LTB4 generation preincubated for 15 mins followed by ionophore stimulation and measured after 15 hrs by EIA assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 373.8, ALogP 2.46, HBA 7, HBD 2, PSA 102.16, QED 0.58
Compound (SMILES): C[C@](O)(Cn1nncc1-c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ANWMMCFSCHWTDE-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 433.37, ALogP 3.36, HBA 6, HBD 2, PSA 103.83, QED 0.6
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)cc(C3CC3)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: FSIGWVYXPSSUJD-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant full-length human TTK using MBP as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay relative to control
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.72, ALogP 4.18, HBA 9, HBD 2, PSA 104.62, QED 0.42
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4S(=O)(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIKey: YBMFRJZLSHFEAI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.53, ALogP 4.91, HBA 8, HBD 1, PSA 116.8, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nncc(-c4ccc(N5CCOCC5)cc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: ASXTXORHWGOEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 0.711 nM (pChEMBL 9.149999618530273)
Descriptors: MW 558.06, ALogP 5.65, HBA 7, HBD 1, PSA 97.31, QED 0.27
Compound (SMILES): Cc1nccc(N2CCCC3CN(C(C)C(=O)Nc4ccc(Cl)cc4)CCC32)n1
InChIKey: FKZCUFMTCZNCJI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 413.95, ALogP 3.76, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C)C(C)C
InChIKey: YMCMJVOZVFFIKZ-YTVKDROVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Noncompetitive inhibition of gamma secretase (unknown origin) expressed in HEK293 cells assessed as reduction of A-beta40 levels using varying level of C100-FLAG as substrate incubated for 2 hrs by double reciprocal plot analysis
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1849.42
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ncc(C#N)cc43)C[C@@H]21
InChIKey: YCEWCDQCRWLWQD-IAZBLINFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cc(C)cc(C)n3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: FZVUGZIPXXWGMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.55, ALogP 6.25, HBA 4, HBD 1, PSA 38.56, QED 0.57
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(-c4ccccc4)cn3)ncc2Cl)c1
InChIKey: ICOKEPHBAONPHG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.84, ALogP 6.7, HBA 5, HBD 2, PSA 62.73, QED 0.36
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: BHIJCDLCYUTQCS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14 receptor expressed in HEK293 cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 506.44, ALogP 5.47, HBA 7, HBD 2, PSA 114.27, QED 0.31
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(F)c1
InChIKey: ORVGQXZUODJVDY-PXNMLYILSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.31, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C3CCOCC3)n(C(C)C3CCOCC3)c12
InChIKey: NCQFGXAYOTVYOT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-6 secretion preincubated for 30 mins followed by LPS stimulation and measured after 24 hrs by MSD assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.6, ALogP 5.75, HBA 8, HBD 0, PSA 84.43, QED 0.35
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC[C@H]1O
InChIKey: VDRCTDRTPPONJY-CRAIPNDOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.45, ALogP 4.33, HBA 6, HBD 3, PSA 93.86, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/c2cc(=O)c(O)cn2C)cc1
InChIKey: DNCKUGQXJASDPM-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.47, ALogP 3.37, HBA 5, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)n([C@@H](COc3ccc([N+](=O)[O-])cc3)OC)c(=O)c2c1OC
InChIKey: KCIFLWQJQRFRRR-XMMPIXPASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD measured after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 760.86 nM (pChEMBL 6.119999885559082)
Descriptors: MW 520.49, ALogP 4.55, HBA 10, HBD 0, PSA 120.52, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3ccc([N+](=O)[O-])cc3)CCS2(=O)=O)cc1
InChIKey: PONZEZSIZCOULW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2659 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.48, ALogP 0.85, HBA 7, HBD 1, PSA 143.92, QED 0.55
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3ccc(Br)cc3)[C@@H]1CO2
InChIKey: SLHJBGQZNOFTDB-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 475.38, ALogP 3.8, HBA 5, HBD 1, PSA 60.03, QED 0.62
Compound (SMILES): COc1ncc(C)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: OAAXYPWUQKUIHK-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 406.37, ALogP 3.43, HBA 7, HBD 1, PSA 94.82, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LJHFNSYHISFHPU-MCQAWPFDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1585.84
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: LIHHNXWXLSAWEL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human liver CatS using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.85, ALogP 2.17, HBA 4, HBD 1, PSA 90.27, QED 0.75
Compound (SMILES): N#CCCn1cc(-n2c(C(F)(F)F)cc3cnc4[nH]ccc4c32)cn1
InChIKey: XYYQXGVWKMFKQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 344.3, ALogP 3.64, HBA 5, HBD 1, PSA 75.22, QED 0.62