lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(N)cc4F)c3c2)n1
InChIKey: QVLFSPWFBBQTFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.47, ALogP 3.99, HBA 5, HBD 3, PSA 82.86, QED 0.43
Compound (SMILES): CCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: WPJUJEHPNPQSHY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 418.52, ALogP 4.81, HBA 6, HBD 1, PSA 60.04, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: UYRKYQUOQXOZNK-VRTFYRIBSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 610.8, ALogP 2.05, HBA 6, HBD 6, PSA 185.51, QED 0.14
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccco4)cn3c2)cc1
InChIKey: JJSDHQPLWGZKJH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 4.26, HBA 3, HBD 0, PSA 30.44, QED 0.54
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NCCCN4CCNCC4)cc(N)c3n2)cc1OC.Cl.Cl.Cl
InChIKey: MWDVXCOYFSOWJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.53, ALogP 1.63, HBA 8, HBD 3, PSA 106.15, QED 0.46
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(C(F)(F)F)cc3)O2)cc1
InChIKey: HXTBGAXRNAXQBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.41, ALogP 2.77, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)NCC(/C=C/c2ccccc2)OC(=O)c2ccc(C#N)cc2)cc1
InChIKey: JGSLFTHKLWTYCB-XNTDXEJSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 421.46, ALogP 4.1, HBA 5, HBD 1, PSA 102.98, QED 0.58
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(C(C)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: IVAGJAACCFJFLQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.52, ALogP 4.79, HBA 3, HBD 1, PSA 31.4, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CNCc2ccccc2)c1
InChIKey: HWJVZTSNUDXTQX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.38, ALogP 3.95, HBA 4, HBD 2, PSA 58.29, QED 0.75
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(F)cccc2C(F)(F)F)CN1
InChIKey: CCGHXAISHSDSFR-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 559.57, ALogP 3.35, HBA 6, HBD 2, PSA 94.86, QED 0.34
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(NC(=O)c4ccc(C#N)cn4)ccc3F)CCC[C@H]2S1(=O)=O
InChIKey: YIYHJEBMLKIUPV-YLJYHZDGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human BACE1 catalytic domain using QSY7-APPswe-Eu as substrate preincubated for 30 mins followed by substrate addition measured after 1.5 hrs by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 442.48, ALogP 1.89, HBA 6, HBD 3, PSA 139.04, QED 0.66
Compound (SMILES): C[C@@H](N/C(COc1ccc(C(C)(C)C)cc1)=N/C#N)c1ccc(NS(C)(=O)=O)cc1
InChIKey: DJTRJWQJYMVBHO-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at TRPV1 in neonatal rat DRG neurons assessed as inhibition of capsaicin-induced intracellular calcium after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.56, ALogP 3.96, HBA 5, HBD 2, PSA 103.58, QED 0.39
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(S(C)(=O)=O)cc4)c3c2)n1
InChIKey: HYTFYLWLSNWHGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.55, ALogP 3.67, HBA 6, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CC(C)(C#Cc1ccc(C2Nc3c(N)ncnc3OC2(C)C)cc1)CC(=O)O
InChIKey: IVMRYBRYNPGRCB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 5502 nM (pChEMBL 5.260000228881836)
Descriptors: MW 380.45, ALogP 3.24, HBA 6, HBD 3, PSA 110.36, QED 0.7
Compound (SMILES): Brc1ccc(SSc2nccs2)cc1
InChIKey: KQZVIMICGAXAJE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 304.26, ALogP 4.71, HBA 4, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(N)c2)nn1)C(=O)NO
InChIKey: HMWJGPBJXHAYMH-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.43, ALogP 0.63, HBA 7, HBD 5, PSA 147.19, QED 0.26
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCOCCOCCNC(=O)CCNc3nc4c(s3)C=Cc3cc(Cl)ccc3C4c3cn(C)c(=O)[nH]c3=S)=[N+]1[B-]2(F)F
InChIKey: MQPNZSPJDOSGMI-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Binding affinity to recombinant human N-terminal NLuc-tagged P2Y2R expressed in human 1321N1 cells incubated for 1 hr in presence of AR-C118925 by furimazine-based NanoBRET assay
Measurement: Kd = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 978.4
Compound (SMILES): CC(C)c1cc(-c2c[nH]c3nc(C#N)ccc23)ccc1C(=O)O
InChIKey: UXYDEXUUVLXZDU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.34, ALogP 3.92, HBA 3, HBD 2, PSA 89.77, QED 0.77
Compound (SMILES): O=C(O)CNC(=O)c1ccc2cc(-c3cn(Cc4ccccc4)nn3)ccc2n1
InChIKey: KFIZBCPCDDZUNK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 853.8 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.4, ALogP 2.36, HBA 6, HBD 2, PSA 110, QED 0.53
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(F)c1NS(C)(=O)=O
InChIKey: MFSZKAHYIGZQBL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 546.59, ALogP 4.28, HBA 6, HBD 2, PSA 100.63, QED 0.48
Compound (SMILES): N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)cc1
InChIKey: FOGQOGQUHVIMAL-DJIMGWMZSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.39, ALogP 2.28, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)cn1
InChIKey: LKTXDGRWJDTGPL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay I: The probe binding HDAC11 assay was performed using a time resolved fluorescence (TRF) assay format. Recombinant N-terminal GST tag full-length human HD AC 11 was expressed and purified from baculovirus in Sf9 insect cells (SignalChem, #H93-30G-1000). Each assay was performed in 1536 black well microplates (Corning, #3936) in a final volume of 8 μL in assay buffer containing 50 mM HEPES (pH 7.5), 50 mM KCl, 50 mM NaCl, 0.5 mM GSH (L-Glutathione reduced, Sigma #G4251), 0.03% BGG (0.22 μM filtered, Sigma, #G7516-25G), and 0.01% Triton X-100 (Sigma, #T9284-10L). 100 nL of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into respective wells of 1536 assay plates for a final test concentration range of 25 μM to 1.3 nM respectively. The final concentration in the assay of HD AC 11 and probe (a fluorescein labeled HD AC 11 inhibitor) was 2.5 nM and 20 nM respectively. 4 μL of 2× probe and 2× anti-GST Terbium (Cisbio, #61GSTXLB) was added to assay plates followed by 4 μL of 2×HDAC11. Plates were incubated for 16 hours at room temperature before time resolved fluorescence was read on the Envision (Excitation at 340 nm, and Emission at 485 nm and 535 nm, Perkin Elmer).Data from HD AC 11 Assays were reported as percent inhibition (inh) compared with control wells based on the following equation: % inh=1−((FLU−AveLow)/(AveHigh−AveLow)) where FLU=measured time resolved fluorescence. AveLow=average time resolved fluorescence of no enzyme control (n=32). AveHigh=average time resolved fluorescence of DMSO control (n=32). IC50 values were determined by curve fitting of the standard 4 parameter logistic fitting algorithm included in the Activity Base software package: IDBS XE Designer Model205. Data is fitted using the Levenburg Marquardt algorithm.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.33, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S
InChIKey: YYRLVKBVJKUTJD-YWEYNIOJSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 348.23, ALogP 3.28, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(N[C@@H]5CCCN(C)C5)nc(Nc5ccccc5)nc4cn3)nc2)CC1
InChIKey: BLEXFAVHCWOELK-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 524.68, ALogP 4.16, HBA 10, HBD 3, PSA 97.37, QED 0.33
Compound (SMILES): COc1cc2c(c(OC)c1C(C)=O)[C@H](O)[C@H](O)C(C)(C)O2
InChIKey: JPHRWMIBMBVHII-JSGCOSHPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in relaxation of pBR322 DNA by SDS-PAGE analysis
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 296.32, ALogP 1.47, HBA 6, HBD 2, PSA 85.22, QED 0.82
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2ccc(Cl)c(Cl)c2)C1c1ccc(Br)cc1
InChIKey: WHVAGTFDMKXLRY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human full-length wild-type N-terminal His-tagged USP7 expressed in baculovirus infected Sf9 cells using Ub-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.16, ALogP 5.28, HBA 3, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FNUGQFWBEQQYTP-HKITYUSYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human liver vasopressin V1a receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1096.34
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1ccc(C(F)(F)F)cn1)C2
InChIKey: IPSMKDVVNSAVIF-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.27, ALogP 2.74, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](O)C2
InChIKey: AJCNEVLJSPWGPZ-LLVKDONJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 239.28, ALogP 1.65, HBA 4, HBD 1, PSA 61.84, QED 0.82
Compound (SMILES): CC(C)=CCC1=C2O[C@H](C(C)(C)O)C[C@@]23C[C@H](CC=C(C)C)[C@@](C)(CCC(=O)C(C)C)[C@@](C(=O)C(C)C)(C1=O)C3=O
InChIKey: JDZYXNWYQVWXQX-NCVUEMLOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 24260 nM (pChEMBL 4.619999885559082)
Descriptors: MW 568.8, ALogP 6.89, HBA 6, HBD 1, PSA 97.74, QED 0.22
Compound (SMILES): Clc1ccc2[nH]cc(C(c3ccc(-c4nnc(-c5ccccc5Cl)o4)cc3)c3c[nH]c4ccc(Cl)cc34)c2c1
InChIKey: UPAIYFXJPNHKAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 569.88, ALogP 9.51, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): CC(=O)Nc1ccc2c(=O)n(C(C)C3(O)CCN(C(=O)CC(C)c4ccccc4)CC3)cnc2c1
InChIKey: WVVSFCHHEAFRFE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rh110 as substrate by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 476.58, ALogP 3.46, HBA 6, HBD 2, PSA 104.53, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C3=Nc4ccccc4SC(c4ccccc4F)C3)cc2c1
InChIKey: BJAIYWQZIILQTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 418.45, ALogP 6.84, HBA 5, HBD 0, PSA 68.64, QED 0.27
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C)o1
InChIKey: PRTMLZDYJMWOGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.38, ALogP 2.7, HBA 6, HBD 1, PSA 103.74, QED 0.45
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: AZQFCMJDNRLROF-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 540.36, ALogP 6.36, HBA 6, HBD 1, PSA 85.84, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC(C(C)(C)C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: NKUTUPAMPBDAJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 611.83, ALogP 6.35, HBA 6, HBD 2, PSA 116.67, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=S)SCC2=C(C)C(=O)c3ccccc3C2=O)CC1
InChIKey: DAYQYMYWUGOKOG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.51, ALogP 2.56, HBA 5, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): CN(C)CCOc1cncc(-c2ccc3[nH]cc(-c4ccc(C(F)(F)F)cc4)c3c2)n1
InChIKey: ACPNKTFJVNAQNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.44, ALogP 5.25, HBA 4, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)c3ccc4[nH]c(C)c(C)c4c3)c2)cs1
InChIKey: MSNDMDWCOAEQQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-tagged BRD4 by TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 361.47, ALogP 5.47, HBA 3, HBD 2, PSA 57.78, QED 0.51
Compound (SMILES): Nc1c2c(nc3cccc(N4CCN(CCCCc5c[nH]c6ccc(F)cc56)CC4)c13)CCCC2
InChIKey: CTJRIZVMYPEJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 471.62, ALogP 5.46, HBA 4, HBD 2, PSA 61.18, QED 0.37
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1
InChIKey: RFDVEAHRRMEOHK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 296.33, ALogP 3.14, HBA 5, HBD 2, PSA 79.38, QED 0.78
Compound (SMILES): O=C(CSc1nnc[nH]1)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1
InChIKey: UYEFUFMISOSPRQ-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of Gal4-fused TEAD 1 (unknown origin) interaction with YAP expressed in human 293T cells by Dual-Glo luciferase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.51, ALogP 4.08, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c(C)cc(=O)oc4c3C(C)=O)CC2)c1
InChIKey: HGSDRALPNYWENA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as inhibition of serotonin-induced calcium mobilization preincubated for 25 mins followed by serotonin induction measured for 30 secs by aequorin-derived luminescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.56, ALogP 4.29, HBA 7, HBD 0, PSA 72.22, QED 0.27
Compound (SMILES): Nn1nc(-c2nccs2)c2sccc2c1=O
InChIKey: KUJJPVRXMXSZJR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 2874 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.31, ALogP 1.3, HBA 7, HBD 1, PSA 73.8, QED 0.66
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1ncccn1)C2
InChIKey: KPPGJBFKXUPDBJ-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.35, ALogP 2.52, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): COc1cc(-c2ccc3c(c2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIKey: MAOAPMBIOHALLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.39, ALogP 2.65, HBA 7, HBD 0, PSA 93.27, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(Cc3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: JKCASUHOLPRBQR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 5.01, HBA 5, HBD 1, PSA 76.07, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2C2CCCCC2)cc1
InChIKey: AIGJETXQUZWZQA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.53, ALogP 4.86, HBA 6, HBD 1, PSA 93.14, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)c1
InChIKey: UHNNBXKTCQAVHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 379.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.5, ALogP 4.37, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): Cc1ccccc1C1=NN(C(=O)Cc2ccc(Cl)cc2)C(O)(C(F)(F)F)C1
InChIKey: MGYJRCXOOVVUFB-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 396.8, ALogP 4.08, HBA 3, HBD 1, PSA 52.9, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: ITAXNYBCAOSKLC-KXKDPZRNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.34, ALogP 2.22, HBA 3, HBD 3, PSA 86.63, QED 0.71
Compound (SMILES): C/C(=N\N=C1\CC(C)C(=O)N1C)c1cc2ccccc2oc1=O
InChIKey: YKLBIEVEUQEIAV-ILUNCUQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using [14C]arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by TLC
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 311.34, ALogP 2.41, HBA 5, HBD 0, PSA 75.24, QED 0.49
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(Cl)c2)CC1
InChIKey: DFAWVZRCCAWGFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 533.02, ALogP 4.78, HBA 5, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccccc2)C2CCCCC2)cc1
InChIKey: NQBRJBOXVWMMJV-LJQANCHMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.53, ALogP 2.84, HBA 4, HBD 4, PSA 125.14, QED 0.41
Compound (SMILES): O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NN1C(=O)CSC1c1ccc(F)cc1
InChIKey: NOXSTLHXDMSZJP-UHFFFAOYSA-N
Target: Tubulin beta-5 chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07437
Assay: Inhibition of tubulin beta polymerization in human MCF7 cells after 18 to 24 hrs by ELISA based spectrophotometric analysis
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 490.51, ALogP 4.28, HBA 6, HBD 1, PSA 88.85, QED 0.41
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4ncccc4c3)cc2)C1
InChIKey: QMBVMTQXLHEMCU-LJQANCHMSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.57, ALogP 4.28, HBA 4, HBD 0, PSA 65.87, QED 0.57
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIKey: YBTHMLBUJBBJME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 557.78, ALogP 5.66, HBA 6, HBD 3, PSA 108.39, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN[C@H]2CCOC2)cc1
InChIKey: PGTAYNVOWGQTFU-UCGXPXSYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 533.69, ALogP 1.81, HBA 7, HBD 3, PSA 117.2, QED 0.34
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cc2ccccc21
InChIKey: WXKSQSDEXOSWHB-RPWUZVMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.67, ALogP 3, HBA 6, HBD 1, PSA 76.04, QED 0.51
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: JGJMPZRJULZCQL-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.97, ALogP 4.26, HBA 6, HBD 0, PSA 45.89, QED 0.55
Compound (SMILES): CCOc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: HPUFAGOZTORERR-KRWDZBQOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.47, ALogP 1.44, HBA 7, HBD 4, PSA 130.4, QED 0.35
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: CNCIHPWJSBLKSU-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.41, ALogP 4.86, HBA 5, HBD 2, PSA 84.34, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: RHJVXRZDRSZJEL-FWEHEUNISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 699.89, ALogP 2.44, HBA 8, HBD 7, PSA 221.67, QED 0.04
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3c(F)cccc3Cl)SC2=S)CC1
InChIKey: ALFHUFWGHFMNGK-ZROIWOOFSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.94, ALogP 1.96, HBA 6, HBD 1, PSA 55.89, QED 0.58
Compound (SMILES): C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 14232 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCCc1ncccn1
InChIKey: DYDRWOMQLHQNOU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.6, ALogP 3.77, HBA 7, HBD 2, PSA 86.12, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)c1
InChIKey: MKLPZWYGHCKNQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 386.5 nM (pChEMBL 6.409999847412109)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): CC(C)CN(C(=O)c1nc2ccccc2n1C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: JDLRNZOAUIMJOP-MSOLQXFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma by radioimmunoassay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.55, ALogP 1.51, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): C=C=C(CN1CCCC(C(=O)O)C1)C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: FHKWMTYZHSHBCR-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 513.63, ALogP 5.55, HBA 5, HBD 1, PSA 68.23, QED 0.28
Compound (SMILES): CC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: YEZAUTQLDFTNCN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 530.44, ALogP 5.65, HBA 8, HBD 1, PSA 119.27, QED 0.33
Compound (SMILES): CC(C)(CCF)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: FOOFCMISAIJPLF-MEMLXQNLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 615.79, ALogP 6.1, HBA 6, HBD 3, PSA 125.46, QED 0.24
Compound (SMILES): C[C@]12CCCC[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: BMHNWVVGDYARHP-XWZZJKMASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells at holding potential of -80 mV after 5 mins by patch clamp assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 353.51, ALogP 3.7, HBA 4, HBD 1, PSA 62.28, QED 0.9
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3[nH]1)C2
InChIKey: WPCDPURYAICIPJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human HDAC6 using fluorescent-labeled peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.2, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: FIMGDGAVMNCSGS-UHFFFAOYSA-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 decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.61, ALogP 4.9, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccccc3)sc2n1
InChIKey: REDHRMQBZHBARB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241,385 from human A2A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cccc(-c2ccccc2)c1)C(=O)NCC(N)=O
InChIKey: ZEAVNFWJYMLTDA-NHKHRBQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 644.78, ALogP 0.62, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): CCC(c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1
InChIKey: OPIQYFCICQIWDQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 75.82 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.84, ALogP 2.51, HBA 7, HBD 3, PSA 130.23, QED 0.54
Compound (SMILES): Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(Cl)c1C#CC(C)(C)CC(=O)O
InChIKey: KKDJNFOWKIBYEK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.88, ALogP 2.91, HBA 6, HBD 2, PSA 118.64, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(F)(F)F
InChIKey: XFEMJBWUXOSMGT-SYKYGTKKSA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 682.74, ALogP 4.74, HBA 6, HBD 4, PSA 142.7, QED 0.19
Compound (SMILES): CC(C)(O)Cn1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: OJHROCKVYIOGDI-UOIKSKOESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-based assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 437.47, ALogP 2.36, HBA 7, HBD 2, PSA 89.43, QED 0.75
Compound (SMILES): O=S(=O)(c1c[nH]cn1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: SCXFCHODASETQU-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 509.04, ALogP 3.99, HBA 6, HBD 1, PSA 87.12, QED 0.38
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: HRSQEQAWGRSEMT-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.48, ALogP 3.87, HBA 3, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC(C)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)ccc1C(=O)O
InChIKey: SQQCNWHVXWEWKZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 356.43, ALogP 5.72, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cn1ccnn1
InChIKey: JFAMOHGNDXKDEY-ZXRKZBAXSA-N
Target: Nonstructural polyprotein (SINGLE PROTEIN), Norovirus Hu/GI/10360/2010/VNM
UniProt: I1U3K2
Assay: Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins for 20 mins by FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 586.69, ALogP 2.98, HBA 8, HBD 4, PSA 147.47, QED 0.18
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3cccs3)oc3ccccc3c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: NCDGXIFEWFHZKR-PDRYSNMOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 25510 nM (pChEMBL 4.590000152587891)
Descriptors: MW 574.56, ALogP 2.98, HBA 13, HBD 0, PSA 153.87, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: JMAIZXLLNFXDDS-ONEGZZNKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.05, ALogP 5.43, HBA 4, HBD 0, PSA 53.51, QED 0.44
Compound (SMILES): S=C(NCc1ccccc1)NC1C2CC3CC(C2)CC1C3
InChIKey: JUPFDRBENCUKPQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 300.47, ALogP 3.48, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BWPCKGHHUUVZBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 635.67, ALogP 0.96, HBA 14, HBD 1, PSA 155.45, QED 0.18
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: BIWNENBYWNIGPU-IGDNGRDTSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 638.85, ALogP 2.83, HBA 6, HBD 6, PSA 185.51, QED 0.12
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12)C(F)(F)F
InChIKey: ZDBJECNSNPXCFS-WDSOQIARSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 623.72, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.27