lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(NC(=O)c3ccc(C(F)(F)F)cc3)C2)c1
InChIKey: LDNNWZBSIJSTJH-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 436.5, ALogP 4.31, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): O=C(NO)c1cccc2c1CN(C1=NC3CCCCC3N1)C2
InChIKey: WDFLZVODBWHYLR-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.36, ALogP 1.39, HBA 5, HBD 3, PSA 76.96, QED 0.54
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)CC1
InChIKey: SHWWLFGNZIRLQZ-UVTDQMKNSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.5, ALogP 1.31, HBA 6, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): C[C@H](NCc1ccc(OCc2ccc(OCCCN3CCCCC3)cc2)cc1)C(N)=O
InChIKey: RLRWESOKAYEDTM-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-Nalpha-MeHA from human H3 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.57, ALogP 3.48, HBA 5, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@H]4CCCN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: OPAJYYBMMXLCET-IBGZPJMESA-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 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 481.6, ALogP 4.01, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: RRZZOQYXEGRKNH-PZLLVVPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10750 nM (pChEMBL 4.96999979019165)
Descriptors: MW 577.8, ALogP 2.39, HBA 8, HBD 5, PSA 122.85, QED 0.32
Compound (SMILES): CCCCCn1ncc2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: FWUMZYLQQFMPHQ-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.55, ALogP 5.2, HBA 6, HBD 1, PSA 60.04, QED 0.41
Compound (SMILES): CN(C)C(=O)/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: ZTGAHNNBSHOQDJ-VAWYXSNFSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.52, ALogP 5.19, HBA 4, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): Nc1cccn2cc(-c3ccco3)nc12
InChIKey: AVXUZCBFDCELCN-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 199.21, ALogP 2.18, HBA 4, HBD 1, PSA 56.46, QED 0.65
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NCCCN4CCCCC4)cc(N)c3n2)cc1OC.Cl.Cl
InChIKey: WRPZJUZGAGDAFH-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 437.54, ALogP 3.21, HBA 7, HBD 2, PSA 94.12, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN[C@H]2CCOC2)cc1OC
InChIKey: NSGMVXUIUJOCBQ-ZKMPZPQNSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 563.72, ALogP 1.82, HBA 8, HBD 3, PSA 126.43, QED 0.3
Compound (SMILES): CC1=CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: XPMISNAKTJCJKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 528.42, ALogP 5.91, HBA 8, HBD 1, PSA 119.27, QED 0.32
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3[nH]1)CC2
InChIKey: ACQXBOFJJPVJDR-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(F)cccc2F)CN1
InChIKey: XGUKHHFBIHAJDV-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.56, ALogP 2.47, HBA 6, HBD 2, PSA 94.86, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(CC(C)C)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: LCLUOZHEHSDWOK-UHFFFAOYSA-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 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 416.55, ALogP 2.95, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): C[C@@H](NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: NKKLEOMSAKKLPI-OAHLLOKOSA-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 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.6, ALogP 4.41, HBA 4, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@H]1[C@@H]2CN(CC3COC3)C[C@@H]21
InChIKey: BDEXCLKCPQHIKY-QWHZDKJVSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.47, ALogP 3.42, HBA 6, HBD 1, PSA 69.2, QED 0.8
Compound (SMILES): C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
InChIKey: CMZRBLFQISWUPQ-FSJBWODESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of calf lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by UV spectrophotometric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.32, ALogP 5.52, HBA 6, HBD 1, PSA 67.49, QED 0.26
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)NC1C4CC5CC(C4)CC1C5)(C3)C2
InChIKey: LCMAXLURGYRYFG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 372.62, ALogP 5.02, HBA 1, HBD 2, PSA 24.06, QED 0.67
Compound (SMILES): O=C(O)/C(S)=C/c1c(F)cccc1F
InChIKey: KXHZUYFMKRKIKK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 216.21, ALogP 2.32, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3sccc3c2)cc1
InChIKey: QZXKNKYWLFLJPQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 525.67, ALogP 6.05, HBA 5, HBD 1, PSA 59, QED 0.24
Compound (SMILES): O=C(CCNc1nc2c(s1)C=Cc1cc(Cl)ccc1C2c1cn(Cc2nc(C(=O)Nc3nnn[nH]3)cs2)c(=O)[nH]c1=S)NCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1
InChIKey: LJHMBOJAQUYASQ-FPYGCLRLSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1129.49
Compound (SMILES): N#Cc1ccc2c(-c3ccc(C(=O)O)cc3)c[nH]c2n1
InChIKey: YRMRLXZDXYRPOY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 263.26, ALogP 2.8, HBA 3, HBD 2, PSA 89.77, QED 0.74
Compound (SMILES): COc1cc(C(C)C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(OC)c1NS(C)(=O)=O
InChIKey: MQCKIQPZGIHBFB-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 558.62, ALogP 4.15, HBA 7, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): N#Cc1ccc(O[C@@H]2CCC[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1
InChIKey: ZXODGFWEXLCIQQ-FRFSOERESA-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 319.84, ALogP 2.93, HBA 4, HBD 1, PSA 62.28, QED 0.93
Compound (SMILES): C=CC(=O)N1CC[C@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-QFIPXVFZSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): CCCCCCC(=O)Nc1ccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)no2)cc1
InChIKey: BITNHQKBSOHLBF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAC as substrate incubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 464.52, ALogP 4.3, HBA 6, HBD 4, PSA 133.56, QED 0.19
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: IHYNBWUHNHECPY-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.5, ALogP 3.21, HBA 3, HBD 1, PSA 31.4, QED 0.87
Compound (SMILES): Cc1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCN(C[C@H](O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)N3C(=O)c4ccc(C)cc4C3=O)CC1)C2=O
InChIKey: IRGOYLACXRCOQY-OTDBZKONSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum Plm2 using synthetic substrate pretreated for 5 mins followed by substrate addition measured immediately by spectrophotometric method
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 927.16, ALogP 4.82, HBA 10, HBD 4, PSA 179.9, QED 0.09
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)Cc4ccc5ccccc5c4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: CMYABLZXUMAVKE-LOSJGSFVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.63, ALogP 4.58, HBA 7, HBD 1, PSA 93.81, QED 0.42
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccc(Cl)cc3)CC2)ccc2c(C)cc(=O)oc12
InChIKey: LOXPTAGZBLAVEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 454.95, ALogP 4.55, HBA 6, HBD 0, PSA 62.99, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(N)=O
InChIKey: XKEOLXYYXTZRSV-NHKHRBQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.78, ALogP 0.62, HBA 7, HBD 9, PSA 238.54, QED 0.06
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnc2n1CCC2
InChIKey: VPJKWSXKFXSEFW-UHFFFAOYSA-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cl.O=C(Nc1ccc2ccc(=O)[nH]c2c1)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1
InChIKey: ULWJVVDRPQZLRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 437.54, ALogP 5.43, HBA 3, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): Fc1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1
InChIKey: OWEZTXMVTHPMRN-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 553.42, ALogP 8.99, HBA 3, HBD 2, PSA 70.5, QED 0.22
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2cc(C(=O)NCCOCCOCCNC(=O)COc3ccc(/C=C/C4=[N+]5C(=Cc6ccc(-c7cccs7)n6[B-]5(F)F)C=C4)cc3)cc(C(=O)Nc3nnn[nH]3)c2)c(=O)[nH]c1=S
InChIKey: FWIBURFERWTXHP-KPKJPENVSA-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 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1154.1
Compound (SMILES): CC(c1ccc(Cl)cc1)n1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1
InChIKey: RELAADZNNODLCP-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 HIF1-alpha (556 to 574 residues) as substrate in presence of 2-OG preincubated for 30 mins followed by OPD addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.81, ALogP 2.12, HBA 7, HBD 3, PSA 130.23, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCCCC1=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
InChIKey: KNGBLOGTTSNSDD-QHELBMECSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.51, ALogP 3.27, HBA 6, HBD 1, PSA 76.46, QED 0.67
Compound (SMILES): CN1CCN(C(=O)C(C#N)=Cc2ccc(-c3nc4cnc5[nH]ccc5c4n3C3CCCCC3)o2)CC1
InChIKey: VDEZQJOWTFQHBU-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.58, ALogP 4.36, HBA 7, HBD 1, PSA 106.98, QED 0.34
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: MPBMKQSLUDNFHM-HKGQQODZSA-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 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 703.93, ALogP 5.86, HBA 5, HBD 5, PSA 142.42, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)CNC(=O)N1CCC1
InChIKey: PCTOSGSZFSZGHK-BKHJTQGXSA-N
Target: Protease (SINGLE PROTEIN), Norovirus Hu/GII.4-2002/WeertE022/2002/NL
UniProt: G1FEK8
Assay: Inhibition of Norovirus prototypic GII.4 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.75, ALogP 3.1, HBA 6, HBD 5, PSA 149.1, QED 0.19
Compound (SMILES): CC(=O)N1CCN(CCCN2CCCc3c(ccnc3Nc3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: SCPDETREJQXLDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 12330 nM (pChEMBL 4.909999847412109)
Descriptors: MW 490.44, ALogP 4.07, HBA 5, HBD 1, PSA 68.78, QED 0.66
Compound (SMILES): COCCOc1ccc(N2CCN(CCNC(=O)c3cc(N)c4nc(-c5ccc(OC)c(OC)c5)cn4c3)CC2)cc1.Cl.Cl
InChIKey: FOAKCZBQSKGGJI-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 574.68, ALogP 3.18, HBA 10, HBD 2, PSA 115.82, QED 0.25
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2-c2cccc(F)c2)c(Cl)c1Cl)C(F)(F)F
InChIKey: ZYIFZTLMIXMKBS-NSHDSACASA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 614.47, ALogP 5.65, HBA 6, HBD 3, PSA 108.39, QED 0.28
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1
InChIKey: SGNZVKBBEVWILZ-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.49, ALogP 4.23, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1
InChIKey: JLGLXTIRSQRCMD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 431.47, ALogP 2.54, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)CCN(C)CCN(C)CCC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)OC
InChIKey: LUZLTEGSYFJOHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 656.78, ALogP 2.85, HBA 8, HBD 2, PSA 131.28, QED 0.24
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: JXDIHDPPKLQFLI-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 = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 435.5, ALogP 4.08, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCN(CCC)C(=S)SC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: WWSUYTVURIFVAY-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 = 9980 nM (pChEMBL 5)
Descriptors: MW 347.51, ALogP 4.48, HBA 4, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: CFTQLFMYQDWTPI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.47, ALogP 1.65, HBA 9, HBD 0, PSA 92.51, QED 0.58
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4cccc(Cl)c4)CC3)n2)cc1
InChIKey: RIESYPXLLRUPDR-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 = 313.5 nM (pChEMBL 6.5)
Descriptors: MW 437.93, ALogP 4.28, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1
InChIKey: QIDLIGWTQKCWQY-HXUWFJFHSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.56, ALogP 2.85, HBA 5, HBD 4, PSA 134.37, QED 0.37
Compound (SMILES): Cc1cc(N2CCC(c3cccc(F)c3)CC2)cc(C)c1NC(=O)CC(C)(C)C
InChIKey: CYHHRGWSNJYQKM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of KCNQ2 (unknown origin) expressed in CHO cells at 10 uM after 10 mins by atomic absorption spectrophotometry-based Rb+ flow assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 396.55, ALogP 6.2, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(O)c(C(=O)O)c3)n2)ccc1F
InChIKey: DWAINWKRTMYUJP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using substrate pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 344.37, ALogP 4.41, HBA 5, HBD 3, PSA 82.45, QED 0.61
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
InChIKey: PRVRMQAFLBOHCL-GEFXCWNQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.41
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(N)=O)nc2CC2CCCCC2)c2ccccc12
InChIKey: UYKPRQBCYSIDQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 485.68, ALogP 5.26, HBA 5, HBD 2, PSA 102.15, QED 0.5
Compound (SMILES): CC(C)CN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIKey: BGILJKXQGSYODD-SJORKVTESA-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 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 413.52, ALogP 1.5, HBA 5, HBD 2, PSA 90.56, QED 0.78
Compound (SMILES): N#CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1
InChIKey: XMCSFYMWEMALSR-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.55, ALogP 3.22, HBA 6, HBD 0, PSA 82.23, QED 0.5
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]34CCC[C@H]3S(=O)(=O)N(C)C(=N)N4)c2)c(C)n1
InChIKey: YDAUYASJAKMRQF-FOIQADDNSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.51, ALogP 1.73, HBA 7, HBD 3, PSA 137.37, QED 0.63
Compound (SMILES): CCc1nnn2c1CCC(Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: ODQQWZYZEODZKI-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 391.45, ALogP 3.42, HBA 7, HBD 1, PSA 72.93, QED 0.58
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: JMPYOBZSMKYCFM-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.46, ALogP 4.06, HBA 3, HBD 2, PSA 75.01, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: LUMANIXVQCIGQL-AJNGGQMLSA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to human MD-2 (17 to 160 residues) assessed as reduction in MD-2 binding to human HMGB1 after 7 mins by SPR assay
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.46, ALogP -3.06, HBA 8, HBD 8, PSA 228.38, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)CS(=O)(=O)F
InChIKey: OTXRAFNAOOMQKG-KRCBVYEFSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 733.91, ALogP 2.63, HBA 8, HBD 7, PSA 221.67, QED 0.04
Compound (SMILES): CC(=O)c1ccc(F)c(-c2c[nH]c3ccc(-c4cncc(NCCN(C)C)n4)cc23)c1
InChIKey: HQWHAKOOAUIEHY-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 417.49, ALogP 4.61, HBA 5, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCCC(NC(=O)c3cccc(C(F)(F)F)c3)C2)c1
InChIKey: RNRYIYVKSRRYPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.5, ALogP 4.31, HBA 3, HBD 2, PSA 57.26, QED 0.7
Compound (SMILES): C[C@@H](N[C@@H]1CCCN(c2cccc(C(F)(F)F)c2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: CBOYFEGJHOWPTM-FDCKWBIYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.47, ALogP 6.18, HBA 2, HBD 1, PSA 15.27, QED 0.56
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)c3cc4c(s3)CCC4)ccc21
InChIKey: DJYTWTZQTZAHCI-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.41, ALogP 2.68, HBA 5, HBD 1, PSA 56.03, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIKey: YKLPUVUAAJRISU-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at TRPV1 in neonatal rat DRG neurons assessed as increase in calcium influx after 10 mins in presence of 45Ca2+ by Beckman CP scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.55, ALogP 3.92, HBA 3, HBD 3, PSA 87.3, QED 0.68
Compound (SMILES): O=C([C@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: MEWTUBNSHKJRBP-KBMIEXCESA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.57, ALogP 4.25, HBA 5, HBD 0, PSA 75.35, QED 0.54
Compound (SMILES): Cc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccccc3F)CC2)n1
InChIKey: VNMANANKFPXEPL-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 = 398.7 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.48, ALogP 4.07, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): NC(=O)/C=C/c1cccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)c1
InChIKey: BQGOBAIIYVOGDB-MDZDMXLPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 385.47, ALogP 4.58, HBA 4, HBD 2, PSA 89.59, QED 0.5
Compound (SMILES): Cc1nc(C)n(-c2ccc(NC(=O)C3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2Cl)n1
InChIKey: XIQZVOIOKPUAIH-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 455.91, ALogP 3.7, HBA 8, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)c1
InChIKey: YASVHHAMJUVDDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by ELISA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): CC(C)c1cc(-c2c[nH]c3nc(C#N)ccc23)ccc1C(N)=O
InChIKey: MXOXCPDNEHSCNJ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.32, HBA 3, HBD 2, PSA 95.56, QED 0.78
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: GXHDNZVBKPQUAL-AYRHNUGRSA-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 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 605.71, ALogP 0.91, HBA 9, HBD 3, PSA 185.41, QED 0.18
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4ccccc4C)cccn3n1)C2
InChIKey: NSHYPFAOUWKHKF-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.48, ALogP 3.89, HBA 6, HBD 1, PSA 60.04, QED 0.59
Compound (SMILES): COc1ccc(C(CC#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: IQUOGZUZHTZRQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [2H10]NO 711 binding to mouse GAT1 expressed in HEK293 cell membranes after 40 mins by LC-ESI-MS-MS analysis
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: IUTJYVLTNFOIJN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.41, ALogP 5.09, HBA 8, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)[C@H](O)CC[C@]34C)[C@]12C
InChIKey: YCWGPALSXRBKTM-XGNRZNIMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1-mediated relaxation of supercoiled pRYG DNA after 30 mins by ethidium bromide staining based assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.73, ALogP 6.86, HBA 4, HBD 2, PSA 83.83, QED 0.3
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3s1)C2
InChIKey: JOKQXAYNZMARLE-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.37, ALogP 2.94, HBA 5, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): CC(=O)Nc1cc(-c2cc(Cl)c3c(c2)CN([C@@H](C)C2CC2)C3=O)on1
InChIKey: ALHYYNUQHJPBGH-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human 6His-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 359.81, ALogP 3.71, HBA 4, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
InChIKey: SMPGEBOIKULBCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: Inhibition of FES (unknown origin)
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 537.59, ALogP 6.07, HBA 5, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): CC[C@@H](c1sc2c(c1C)CN(C(=O)c1c(C)cc(C)[nH]c1=O)CC2)C1CCN(Cc2ccccn2)CC1
InChIKey: NBFOWUSXDQSBHA-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of flag-tagged EZH2 in human PRC2 complex expressed in Sf9 insect cells using biotinylated histone H3K27 peptide as substrate after 60 mins in presence of 3H-SAM by scintillation proximity assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 518.73, ALogP 5.36, HBA 5, HBD 1, PSA 69.3, QED 0.48
Compound (SMILES): S=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YYQQVVAWXQHFAP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human 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 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.67, ALogP 6.41, HBA 1, HBD 2, PSA 24.06, QED 0.55
Compound (SMILES): O=C(O)/C(S)=C/c1cc(Cl)ccc1Cl
InChIKey: RLBZVNVDTHFDAA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 249.12, ALogP 3.35, HBA 2, HBD 2, PSA 37.3, QED 0.62
Compound (SMILES): C#C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: UURYKGMKMQDJFA-SCVMZPAESA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of Dengue virus RdRp activity using 5'-(TCAG)20(TCCAAG)14(TCAG)20-3' as template measured after 120 mins
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 526.15, ALogP -2.2, HBA 12, HBD 7, PSA 264.37, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: DRCBZFIAQKKWLH-IVAQXSIASA-N
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to recombinant human 10His-tagged TLR4 (24 to 631 residues)/recombinant human 10His-tagged MD2 (17 to 160 residues) after 5 mins by SPR assay
Measurement: Kd = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2163.57
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1C(=O)CN(C)CCN(C)CC(=O)N1C(C(=O)OC)Cc2c([nH]c3ccccc23)C1c1ccccc1
InChIKey: BFLIFZOFPJPIOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 2 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 780.93, ALogP 5.24, HBA 8, HBD 2, PSA 131.28, QED 0.17
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3ccccc3)nc12
InChIKey: LSZKDONVLXWTJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 339.45, ALogP 4.01, HBA 7, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): CCCCCCC(=O)Nc1cccc(-c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)no2)c1
InChIKey: MZUWIFGVTVUBOV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using RHKKAC as substrate incubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 464.52, ALogP 4.3, HBA 6, HBD 4, PSA 133.56, QED 0.19