lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2CC2CCOCC2)cn(C)c1=O
InChIKey: IWELMDBRVJWCNU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 337.42, ALogP 3.14, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2O[C@H](c3ccccc3)O[C@H]21
InChIKey: BCGDNNLMSKVHGV-TVTGSROBSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at human P2X1R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 595.29, ALogP 1.13, HBA 14, HBD 5, PSA 257.13, QED 0.22
Compound (SMILES): c1ccc2c(NCc3ccc(-c4ccc(CNc5c6c(nc7ccccc57)CCCC6)cc4)cc3)c3c(nc2c1)CCCC3
InChIKey: WIXYVLRIZYZCIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 574.77, ALogP 9.43, HBA 4, HBD 2, PSA 49.84, QED 0.2
Compound (SMILES): CC/C=C\C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZNMFGEKIZNXPPH-HJWRWDBZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 570.67, ALogP 5.3, HBA 9, HBD 2, PSA 111.34, QED 0.23
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(C(N)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: NWZWYRQCTBELAR-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 638.67, ALogP 3.65, HBA 8, HBD 2, PSA 119.59, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4cccc(OC)c4c3[nH]2)cc1
InChIKey: KCQYCVMSWZNNRJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 using 7-Ethoxyresorufin as substrate after 30 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 361.4, ALogP 4.37, HBA 4, HBD 1, PSA 60.55, QED 0.55
Compound (SMILES): CS(=O)(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: WEEOHCWFBRRIJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 526.69, ALogP 3.19, HBA 8, HBD 2, PSA 103.45, QED 0.4
Compound (SMILES): COc1ccccc1-c1nc(C(N)=O)[nH]c1-c1ccnc(NC(=O)C2CC2)c1
InChIKey: MIWKNDSMBBQRHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 377.4, ALogP 2.59, HBA 5, HBD 3, PSA 122.99, QED 0.61
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCN3CCN(c4ncccn4)CC3)C2=O)cc1OC
InChIKey: SVTUIXLXBYRLKI-SDXDJHTJSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in CHO cells incubated for 60 mins by microbeta2 scintillation counter
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 452.52, ALogP 1.6, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: WSLYGKKLLXKPSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1116 nM (pChEMBL 5.949999809265137)
Descriptors: MW 479.06, ALogP 6.53, HBA 3, HBD 1, PSA 41.57, QED 0.3
Compound (SMILES): O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: QUEYDMMADATDON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B receptor expressed in HEK293 cells co-expressing NR1 subunit assessed as reduction in glutamic acid/glycine-induced calcium ion influx by fluorescence based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.37, ALogP 1.55, HBA 5, HBD 2, PSA 98.65, QED 0.65
Compound (SMILES): CC1CCCc2c(-c3ccc(F)cc3)nc(N)nc21
InChIKey: ZMSDNQDTTVHBCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 257.31, ALogP 3.3, HBA 3, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OC(C)(C)C
InChIKey: MPOVOZSRJRSWHB-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.57, ALogP 2.84, HBA 9, HBD 3, PSA 155.39, QED 0.38
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(C(F)(F)F)n4)cc3)c(C(N)=O)c2N)C1
InChIKey: LNMYMSAHQVYVMW-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed by goat anti-human IgM F(ab')2-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 471.44, ALogP 3.56, HBA 8, HBD 2, PSA 136.08, QED 0.54
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(C(C)C)cc3)nc2[nH]1
InChIKey: YIGHPAMCXNISKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system reduction in phosphorylation using tyrosine 4 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.41, ALogP 3.14, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CN[C@H](CCOc1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)N(C)C)cc1.Cl
InChIKey: QLADGTZEZPLMIQ-GMUIIQOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosome SERT assessed as reduction in [3H]5-HT uptake
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.41, ALogP 3.38, HBA 6, HBD 1, PSA 93.94, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: UPZRVBWKBLCJQY-DMFJCABWSA-N
Target: Sclerostin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P67
Assay: Inhibition of biotin-labeled rat recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 2154.43
Compound (SMILES): Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1cccc(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)c1
InChIKey: KBLKOEVXJNTHID-GSFSDPDBSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PDL1 expressed in CHO-K1 cells co-expressing aAPC assessed as reduction in PDL1 interaction with human PD1 expressed in Jurkat T cells incubated for 18 hrs by Bio-Glo reagent based luminescence assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 878.94, ALogP 5.58, HBA 14, HBD 6, PSA 249.4, QED 0.05
Compound (SMILES): NCc1ccc([S+]([O-])c2ccccc2)s1
InChIKey: LQVWRPGLRAJNSL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.35, ALogP 2.37, HBA 3, HBD 1, PSA 49.08, QED 0.83
Compound (SMILES): Cn1c(=O)[nH]c2ccc(OCc3ccc(Cl)c(Cl)c3)cc21
InChIKey: RDTGUIWNAWVXQI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.18, ALogP 3.75, HBA 3, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): CC(C)c1cc(C(=O)c2cccc(NC(=O)Nc3ccc(Cl)cc3Cl)c2)c2c(N)ncnn12
InChIKey: JSLIJLUSLPYLEM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition TRKA (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 483.36, ALogP 5.62, HBA 6, HBD 3, PSA 114.41, QED 0.32
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
InChIKey: SQJYZXVJDCAZFL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNFalpha by surface plasmon resonance analysis
Measurement: Kd = 93600 nM (pChEMBL 4.03000020980835)
Descriptors: MW 425.58, ALogP 5.56, HBA 2, HBD 3, PSA 56.92, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC1CCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCC1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VSFSNWBIYOFLDC-HKEZSPPQSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 3249.68
Compound (SMILES): COc1ncc(-c2cc(OCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F
InChIKey: GFNCBXHTOLPQCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using PIP2 as substrate incubated for 1 hr by kinase-glo assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.5, ALogP 2.96, HBA 10, HBD 2, PSA 135.48, QED 0.2
Compound (SMILES): CNC(=O)[C@@H]1C[C@H](n2cc(C3CC3)nn2)CN1C(=O)c1ccc(CN)c(OC)c1
InChIKey: VCRLFUQSJVUXSF-RDJZCZTQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.47, ALogP 0.82, HBA 7, HBD 2, PSA 115.37, QED 0.74
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-NWLBSPLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: SYIKRSKRVUVZON-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 380.43, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.56
Compound (SMILES): NC(=O)c1ccc(-c2cccnc2)cc1Cl
InChIKey: IIFPGRHVVUABTQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.67, ALogP 2.5, HBA 2, HBD 1, PSA 55.98, QED 0.87
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(CC)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: XPQGFWNRDJTDAQ-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.71, ALogP 3.9, HBA 10, HBD 3, PSA 127.43, QED 0.25
Compound (SMILES): O=C(C1CCCC1)N1N=CCC1c1ccccc1
InChIKey: QKVJJBFCEGFPPG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 242.32, ALogP 3.14, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): NCC1NC(=O)C[C@@H](C(N)=O)NC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CNC(=O)c2cnc3ccccc3n2)NC1=O
InChIKey: STZYLJFJNCBAOR-JTWXVQRFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer after 30 mins in presence of Triton-X-100 by scintillation counting method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 855.83, ALogP -6.13, HBA 15, HBD 11, PSA 382.57, QED 0.08
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(c5nc6ccccc6[nH]5)CC4)ncnc32)cc1
InChIKey: LSPMMSZPSXXUND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 540.46, ALogP 7.05, HBA 6, HBD 1, PSA 75.52, QED 0.26
Compound (SMILES): COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@H](C)CN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: BZVORIOTWGQFRM-RTBURBONSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.61, ALogP 2.45, HBA 9, HBD 0, PSA 88.33, QED 0.5
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: YDWUWBLWDXOWOG-JTQLQIEISA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 414.87, ALogP 0.86, HBA 5, HBD 2, PSA 115.89, QED 0.69
Compound (SMILES): CN(C)CCOc1cc(F)c2c(c1)N(C)C(=O)C21CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
InChIKey: INWWJFRDVLSCGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.58, ALogP 1.75, HBA 7, HBD 1, PSA 85.01, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: FBVAPDWPSNARKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 385.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.83, ALogP 3.37, HBA 3, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
InChIKey: JRZKFEWHSYBEKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 545.06, ALogP 6.06, HBA 5, HBD 1, PSA 62.51, QED 0.25
Compound (SMILES): CC(CO)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: OTIMURPVRWVZKU-RNCGBASLSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.46, ALogP -1.3, HBA 12, HBD 4, PSA 188.7, QED 0.38
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc2c(ccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: UPJZNVXWEWWVLT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Activation of human Kv7.2 expressed in CHO cells assessed as increase in channel current amplitude by whole cell patch clamp electrophysiology assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.43, ALogP 6.08, HBA 2, HBD 1, PSA 34.03, QED 0.58
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DXUWFPKQZCREQR-XKGNXMRFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1576.76
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CCN4CCN(C)CC4)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: BQSGYAVTAVQQCX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 54.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 527.12, ALogP 5.79, HBA 6, HBD 1, PSA 49.22, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2n[nH]c(C)n2)c1OC
InChIKey: MKNRLUFCFIICKV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.49, ALogP 3.87, HBA 8, HBD 4, PSA 129.74, QED 0.33
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: PWVOEHRYNRDIPZ-TULPLBIPSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of human P70S6K by mobility shift assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCOc2cccc(F)c2)C3)n(C)c1=O
InChIKey: LUNYALAVMUSXHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.39, ALogP 0.47, HBA 8, HBD 0, PSA 74.29, QED 0.66
Compound (SMILES): O=C(NO)c1cc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cs1
InChIKey: SDODHLIJKWTKER-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 1194 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.48, ALogP 2.63, HBA 7, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HQWBJCADOUBKAS-XLTILLLOSA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.142 nM (pChEMBL 9.850000381469727)
Descriptors: MW 3099.64
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CN(C)C)c4ccccc43)CC2)CC1
InChIKey: WVGUPYZLPGESLO-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.61, ALogP 5.55, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): CCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: BJLRFXBDKXVNOU-HMXWYGJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human full length SGLT1 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469, ALogP 3.15, HBA 7, HBD 3, PSA 88.38, QED 0.54
Compound (SMILES): COc1ccc(CCNc2c(-c3c[nH]c(C)n3)nc3ccccn23)cc1OC
InChIKey: VIGRXPGDFWCPFR-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 44440 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.45, ALogP 3.7, HBA 6, HBD 2, PSA 76.47, QED 0.51
Compound (SMILES): CC1CCCN1C(=O)[C@@H](C)Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: YEXTUBISPSAGMY-PIJUOVFKSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant human PDE9A2 catalytic domain (181 to 506 residues) expressed in Escherichia coli BL21 using 3H-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 358.45, ALogP 2.05, HBA 6, HBD 2, PSA 95.91, QED 0.87
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(S)OC[C@@H]4[C@@H](COP(=O)(S)O[C@H]3[C@H]2F)C[C@H]4n2cnc3c(N)n4ccnc4nc32)c(=O)[nH]1
InChIKey: OOLLXBSLUWWWQU-HUNVHSCSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of wild type STING (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 729.61, ALogP 2.31, HBA 18, HBD 5, PSA 243.91, QED 0.13
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)N2CCN(c3ccccc3)CC2)CC1
InChIKey: RPOWRMWFIFOXQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 422.57, ALogP 2.95, HBA 5, HBD 0, PSA 39.26, QED 0.69
Compound (SMILES): O=C(Nc1cc(-c2[nH]cnc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: OVYDMAPDQBLTLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 322.34, ALogP 3.63, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: HHUDQJYTXZNZNP-LEYWQVPRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]methyl- N-alpha methylhistamine dihydrochloride from Sprague-Dawley rat cerebral cortex H3 receptor measured after 30 mins by scintillation counter method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.67, ALogP 4.73, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): O=C1NC(=O)c2c1nc(-c1ccccc1)nc2-c1ccccc1
InChIKey: QCBIKYWLBITUMJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 9180 nM (pChEMBL 5.039999961853027)
Descriptors: MW 301.31, ALogP 2.69, HBA 4, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(OCc2csc(-c3ccccc3)n2)cc1F
InChIKey: DPZMSWIDJLQIRT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 3.99, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: NWVWDVQASIRPNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from full length human cloned 5HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)OCC(=O)N(C)C)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: QYPYCTJUTRJBNF-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.63, ALogP 2.82, HBA 8, HBD 3, PSA 158.49, QED 0.07
Compound (SMILES): C#CCN1CCC(/C=C/c2cccc(F)c2)CC1
InChIKey: NWGHDZJPSJYPKW-VOTSOKGWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 5048.7 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.32, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(O)c1cc(C(=O)N[C@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-JHJMLUEUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor F877L/T877A dual mutant (unknown origin) expressed in PC-3 cells assessed as inhibition of transcriptional activity measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIKey: HRNRUIVLEMDGNO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human UT2 receptor expressed in HEK293-aeq cells assessed as inhibition of U2-induced intracellular calcium mobilization preincubated for 15 mins followed by U2 addition by luminescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.99, ALogP 4.97, HBA 5, HBD 1, PSA 57.95, QED 0.5
Compound (SMILES): CC(=O)OCCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
InChIKey: PLXFEBWBFQDARH-PZJWPPBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 493.97, ALogP 2.15, HBA 6, HBD 2, PSA 135.87, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2
InChIKey: WMDQHRZMWIVOHA-XIQIEEFNSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate at pH 7.2 and 298 K measured every 60 secs for 600 secs
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1607.75
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NNCCN)cc1.O=C(O)C(F)(F)F
InChIKey: XBPNKSOWQGLGHZ-ASTDGNLGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 9842 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.52, ALogP 2.4, HBA 4, HBD 5, PSA 94.97, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIKey: XDBFOIZCTXHZMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 503.52, ALogP 5.88, HBA 5, HBD 2, PSA 83.47, QED 0.25
Compound (SMILES): O=C1C(O)=C(Nc2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: WOVKDRVLYWFXLO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.71, ALogP 3.6, HBA 4, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): Cl.O=c1[nH]c(-c2ccc(C3CCNCC3)cc2)nc2c(F)cc(F)cc12
InChIKey: UXVNTGRHJGGDFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS2 (873 to 1166 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 60 mins in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.36, ALogP 3.34, HBA 3, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)c2)CCOCC1
InChIKey: JTJAWKUSBMOQSN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSFKRKA peptide as substrate measured after 15 mins in presence of ATP by spectrophotometric analysis
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 376.38, ALogP 3.65, HBA 4, HBD 2, PSA 76.82, QED 0.73
Compound (SMILES): N#CN1CC[C@H](CC(=O)Nc2nnc(-c3ccccc3)s2)C1
InChIKey: ZFIXWRFMOBNIJI-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.39, ALogP 2.34, HBA 6, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIKey: PBCHBJALYWYEAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.42, ALogP 4, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): COc1cncc(-c2ccc(C(N)=O)cc2)c1
InChIKey: IVBVCUMTRUTIMK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 228.25, ALogP 1.86, HBA 3, HBD 1, PSA 65.21, QED 0.87
Compound (SMILES): CO[C@@H]1CCN(Cc2cc3c(nc2C=O)N(C(=O)Nc2cc(N[C@@H]4CCOC4)c(C#N)cn2)CCC3)C1=O
InChIKey: SZIHMIDPPNPYHZ-DENIHFKCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.56, ALogP 2.09, HBA 9, HBD 2, PSA 149.78, QED 0.52
Compound (SMILES): CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2nc(N)sc2C1
InChIKey: CVHFBMSYCSPBIQ-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 389.57, ALogP 4.12, HBA 6, HBD 3, PSA 82.61, QED 0.44
Compound (SMILES): Cc1nc(-c2ccc(F)c(C)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: BNOAPQWBXKBDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.4, ALogP 4.24, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): O=C(O)c1ccc(C(=O)Nc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: SPABLARDNITSNY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.83, ALogP 6.63, HBA 4, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(CC2CCCCC2)n1
InChIKey: LBTXRHYBGISSNY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.47, ALogP 3.06, HBA 7, HBD 1, PSA 90.52, QED 0.71
Compound (SMILES): COc1ccc(F)c(-c2cnc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1
InChIKey: FRLADTDOXTZZLI-HKFLSJHISA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of recombinant human GPR40 expressed in HEK293 cells assessed as increase in [3H]-myo-inositol phosphate accumulation measured after 60 mins in absence of human serum by microbeta counting method
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): COc1cc(OCc2cccc(C#N)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: CXZNJYJVQSTLTR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet rich plasma assessed as inhibition of gamma-thrombin-induced platelet aggregation preincubated for 5 mins followed by gamma-thrombin addition and measured in presence of recombinant hirudin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 432.46, ALogP 4.67, HBA 9, HBD 0, PSA 94.81, QED 0.38
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(S(=O)(=O)c4ccccc4)[C@H](C2)[C@@H]1CC[C@@H](N(C)C(=O)/C=C/c1ccoc1)C3
InChIKey: CHLAMJXRDIVYQK-GLXFEZBPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 15 mins followed by orexin-A addition and measured by FURA 2-AM dye based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.69, ALogP 4.89, HBA 5, HBD 0, PSA 80.06, QED 0.41
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccnc(N5CCN(C)CC5)c4)n[nH]c3c1)C(=O)N2
InChIKey: ZWVVQRZMRVRZFD-DWACAAAGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.57, ALogP 3.76, HBA 6, HBD 2, PSA 86.38, QED 0.46
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(F)cc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: PPJJUYYHDQPMBM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.48, ALogP 4.27, HBA 6, HBD 2, PSA 100.88, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CCC2.CS(=O)(=O)[O-]
InChIKey: IUJMSUWTQOGMDX-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His/GST-tagged human p300 HAT (965 to 1810 residues) expressed in Sf9 insect cells using H3 peptide as substrate in presence of Ac-CoA measured after 60 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.44, ALogP 3.77, HBA 4, HBD 0, PSA 40.8, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3-c3ccccc3)cc2)cc1
InChIKey: CTSVDMFXFSQVQG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 7491.2 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.55, ALogP 6.76, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCSCC5)cc4)n3)CC2)cc1
InChIKey: AREIPKJSJWXHTN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system musing FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.66, ALogP 4.33, HBA 8, HBD 2, PSA 93.7, QED 0.47
Compound (SMILES): O=S1(=O)CCc2c(C3CC3)nn(-c3ccccc3F)c2O1
InChIKey: CTMADYVHIUYPPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.33, ALogP 2.15, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCN[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2COC(=O)N21
InChIKey: RAROPZJHQPENPG-MRLBHPIUSA-N
Target: Lysosomal alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00754
Assay: Inhibition of Lysosomal alpha-mannosidase in wild-type human fibroblast cell lysates using 4-methylumbelliferone alpha-D-mannopyranoside as a reporter substrate incubated for 60 mins by fluorescence method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 371.44, ALogP 0.86, HBA 7, HBD 4, PSA 151.02, QED 0.18