lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12
InChIKey: COAVSGQDMBDKLG-VHEBQXMUSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 34210 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.37, ALogP 4.08, HBA 5, HBD 2, PSA 105.11, QED 0.43
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1
InChIKey: BUIJBFHGUQJYSD-XZOQPEGZSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Measurement of intracellular calcium in HEK-cells expressing hBDKRB1 at up to 1 µM ( The compound antagonizes the effects of the specific B1 agonist [Lys-des-Arg9 ]-Bradykinin (10 nM) in a concentration-dependent manner.)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.73, ALogP 1.97, HBA 7, HBD 0, PSA 82.63, QED 0.43
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2ccc(C(=O)N(C)CCN(C)C)cc21
InChIKey: XMTCSFQKNADGEY-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.02, ALogP 1.56, HBA 7, HBD 2, PSA 113.26, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-DEOSSOPVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Radioligand binding assay (NPY2R, BHK)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-HXUWFJFHSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Agonist activity at eYFP-tagged human GPR1 expressed in TAMRA-labeled chemerin-9 stimulated HEK293 cells assessed as GPR1 internalization by fluorescence based analysis
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C
InChIKey: UVHHADIQQIICAV-HVMBLDELSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63165
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): N#Cc1ccc(-c2c3n(c4cccnc24)CCN(C2CC2)C3=O)cc1F
InChIKey: YWTCDMZVTLNYLN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Scintillation Proximity Assay: The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A1, PDE4B3, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A1, PDE4B3, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 μM PDE4A3, 40 μM PDE4B3, 40 μM PDE4C1 and 10 μM PDE4D). The assays are performed in a 384-well format with 50 uL assay buffer (50 mM TRIS pH7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 uM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 uL of 8 mg/ml yitrium silicate SPA beads (Perkin Elmer) stops the reaction. The plates are sealed (TopSeal, Perkin Elmer) and the beads are allowed to settle for 8 hrs, after which they are read on the Trilux Microbeta overnight.
Measurement: IC50 = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 346.37, ALogP 3.33, HBA 4, HBD 0, PSA 61.92, QED 0.71
Compound (SMILES): C[C@@H]1[C@@H](C)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1C
InChIKey: OBJQKPXLHQUYSF-GMDSVFOVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 750.79, ALogP 1.27, HBA 16, HBD 8, PSA 243.52, QED 0.08
Compound (SMILES): C#C[C@@]1(O)[C@@H](COC(Cc2ccccc2)(C(=O)O)C(=O)O)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@@H]1O
InChIKey: IWGQJNAZGZERSN-ISWKXVRNSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of the CD73 Enzyme In Vitro: For measurements of soluble CD73 enzyme activity, recombinant CD73 was obtained from R&D Systems, Cat. No. 5795-EN-010. Serial dilutions of test compounds were incubated with recombinant CD73 and AMP in reaction buffer (25 mM Tris HCl pH7.5, 5 mM MgCl2, 50 mM NaCl, 0.25 mM DTT, 0.005% Triton X-100). The final reaction volume was 25 μL and the final concentrations of recombinant CD73 and AMP were 0.05 nM and 50 μM, respectively. Reactions were allowed to proceed for 1 hour at 37° C. before the addition of 100 μL Malachite Green (Cell Signaling Technology, Cat. No. 12776). After 5 minutes at room temperature, absorbance at 630 nm was determined on a microplate spectrophotometer.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 517.88, ALogP -0.15, HBA 11, HBD 5, PSA 203.14, QED 0.15
Compound (SMILES): CN1CCC(NC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: GVCFSBGCJBRHFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal his-tagged human recombinant BRD3 BD1 (1 to 434 residues) expressed in Escherichia coli by AlphaScreen assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.6, ALogP 4.75, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XASOHFCUIQARJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins in presence of 1 mM ATP
Measurement: IC50 = 5048 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.51, ALogP 3.28, HBA 7, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.[I-]
InChIKey: JQGWPESISLPZSH-FSRHSHDFSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as AUC treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 307.42, ALogP 4.06, HBA 1, HBD 1, PSA 25.02, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1nccs1
InChIKey: HDHQIZPAZOISPX-HNNXBMFYSA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.44, ALogP 3.08, HBA 5, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)oc2c1)CC3
InChIKey: POMINEPWKCOIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.48, ALogP 4.77, HBA 6, HBD 0, PSA 65.05, QED 0.32
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(C3CNC3)c2)cc(C(F)(F)F)c1C#N
InChIKey: QCSQJXKRLLJWFD-JTQLQIEISA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: KHK Enzyme Activity Assay for Human KHK-C and Human KHK-A: The intrinsic potency for inhibition of KHK C or A activity may be measured using an enzymatic assay which measures the production of FIP. Compounds are prepared in DMSO and tested in a 10-point concentration curve, to create 3-fold serial dilutions of the compounds in a 96-well plate ranging from 20 μM to 1.02 nM. Enzyme is prepared in assay buffer [50 mM 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid (HEPES), 10 mM potassium chloride, 100 mM magnesium chloride, 2 mM tris(2-carboxyethyl)phosphine (TCEP), 0.01% n-octyl glucoside] and incubated with compounds at RT for 15 min. The reaction is carried out in 100 μL volumes containing substrate concentrations of fructose (250 μM for KHK-C assay and 1.25 mM for KHK-A assay) and ATP (150 μM for both isoforms); which are further incubated at RT for 20 min. The reaction is then halted by the addition of stop buffer; consisting of 0.2% formic acid and 1 μg/ml 13C6-fructose-6-phosphate (13C6-F6P) internal standard. Plates are stored in −20° C. until RapidFire MS analysis.RapidFire MS Analysis for Quantitation of F1PAn Agilent 300 RapidFire automated extraction system (Agilent, Santa Clara, Calif.) with three HPLC quaternary pumps is coupled to an Agilent 6495 triple quadrupole mass spectrometer (Agilent Technologies, Santa Clara, Calif.) equipped with an electrospray ionization (ESI) interface source. The RapidFire Mass Spec system is equipped with a reusable RapidFire C18 (type C) solid-phase extraction (SPE) cartridge (G9205 Å).Solvent A, used for sample loading and washing, is 6 mM octylamine (Acros Organics 129495000) brought to pH 5.0 using acetic acid. Solvent B, used for sample elution, is 20% water in ACN containing 0.1% formic acid. Samples are sequentially analyzed by aspirating 10 μL onto the collection loop under vacuum directly from multiwell plates. The 10 μL of sample is loaded onto the C18 cartridge and washed using solvent A at a flow rate of 1.25 mL/min for 5000 ms. The retained analytes are then eluted to the mass spectrometer using solvent B at a flow rate of 1.25 mL/min for 5000 ms. The system is re-equilibrated using solvent at flow rate of 1.25 mL/min for 2000 ms.The triple quadrupole mass spectrometer is equipped with an ESI source and analytes are monitored using selected reaction monitoring (SRM) in negative mode [M−H]−. F1P is monitored at m/z 259.02/96.9 and 13C6-fructose-6-phosphate is monitored at m/z 264.99/97. The area ratio values for F1P is calculated using 13C6-fructose-6-phospate as internal standard.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 362.36, ALogP 2.58, HBA 6, HBD 1, PSA 69.77, QED 0.91
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZECOHPFWGOCWLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): Cc1oc(-n2c(C)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)c(C#N)c1C
InChIKey: NAPUJOHOSNNFEY-VCHYOVAHSA-N
Target: Probable ATP-dependent RNA helicase DDX6 (SINGLE PROTEIN), Homo sapiens
UniProt: P26196
Assay: Inhibition of N-terminal thioredoxin-tagged human recombinant DDX6 transformed in Escherichia coli BL21(DE3)pLysS cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 381.44, ALogP 5.12, HBA 5, HBD 1, PSA 94.33, QED 0.5
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-OYPJRYJSSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(CS(=O)(=O)c3ccccc3)nn2)cc1
InChIKey: CKPHTEVIQGSUMQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full-length recombinant human C-terminal GST tagged HDAC2 expressed in Sf9 insect cells assessed as inhibition constant using Ac-LGK(Ac)-AMC substrate and measured for 60 mins at 2 mins interval by fluorescence analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 515.62, ALogP 4.94, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(OCCNCCCF)c2)N1CC(F)(F)F
InChIKey: IYDSJLZRONWCJO-VOIUYBSRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]nnc21
InChIKey: WMEYSPVSOOOGFN-AVDGVHPESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 694.52, ALogP 0.32, HBA 19, HBD 5, PSA 255.83, QED 0.14
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(CCC#N)c3)c(Cl)cn2)sn1
InChIKey: APVPQCNUCJXTQP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 phosphorylation in HEK-Blue IL-6 cells incubated for 20 to 24 hrs by QUANTI-Blue assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.83, ALogP 4.02, HBA 7, HBD 1, PSA 79.42, QED 0.76
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)n1
InChIKey: TWJWRBLIJWIGFA-IMMQHMKQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING AQ variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 669.51, ALogP 0.19, HBA 18, HBD 5, PSA 253.17, QED 0.18
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5ccccc5)c4)c3c2)c1
InChIKey: AXFFZRCCJSTDOP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 = 4227 nM (pChEMBL 5.369999885559082)
Descriptors: MW 501.54, ALogP 5.48, HBA 5, HBD 3, PSA 116.84, QED 0.29
Compound (SMILES): N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: YMCWQMXCTIOSFB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VGUQUIYJFQJLRU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.68, ALogP 6.36, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to human recombinant carbonic anhydrase 5B assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 706.8 nM (pChEMBL 6.150000095367432)
Descriptors: MW 566.44
Compound (SMILES): Cc1cc(OS(N)(=O)=O)c(Cl)cc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1
InChIKey: CDNLAXLRPYSXIA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate preincubated for 2 hr followed by substrate addition measured after 24 hrs in presence of E1S by HPLC analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.93, ALogP 4.09, HBA 6, HBD 2, PSA 123.07, QED 0.59
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: SCLFBENJVYRFOD-MWIKTQJPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 2126.57
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: VMQHOVDFWBZTMR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human dopamine D4 receptor transfected in HEK293T cells co-transfected with Galpha-qi assessed as activation of GPCR-mediated receptor signaling incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: VQAZMVUNBILJGW-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.36, ALogP 2.58, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21
InChIKey: FFESRGFMLQEDRD-CHHVJCJISA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 374.43, ALogP 3.12, HBA 7, HBD 2, PSA 84.2, QED 0.53
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: PONSBHSNGKVFRZ-XNTDXEJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 477.05, ALogP 5.8, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CCC1C(C(=O)NCc2c(O)ccc3cccc(O)c23)NC(C)C1C(C)=O
InChIKey: VMLSUMPPVZBRRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 bromodomain 1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 2.46, HBA 5, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.O=CO
InChIKey: VQLVGJZXGNZNIR-UHFFFAOYSA-N
Target: Glomulin (SINGLE PROTEIN), Homo sapiens
UniProt: Q92990
Assay: Inhibition of C-terminal His-tagged human recombinant FAP (27 to 760 residues) expressed in Sf9 insect cells using Z-Gly-Pro-7-amino-4-methylcoumarine as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.02, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: HRTMSLDMZKRFFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha (167 to 468 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: UMYSGMXAOXMMGG-NVMNQCDNSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human full length CLK3 (1 to 490 residues) expressed in Sf9 cells using S6 peptide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.01, HBA 4, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-XKXNWSITSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
InChIKey: SUIQUYDRLGGZOL-RCWTXCDDSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12
InChIKey: COAVSGQDMBDKLG-VHEBQXMUSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61956
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 36440 nM (pChEMBL 4.440000057220459)
Descriptors: MW 327.37, ALogP 4.08, HBA 5, HBD 2, PSA 105.11, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-DEOSSOPVSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Radioligand binding assay (human NPY4R, CHO cells)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-HXUWFJFHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at eYFP-tagged human CMKLR1 expressed in chemerin-9 stimulated HEK293 cells assessed as reduction in beta-arrestin2 recruitment measured after 15 mins by BRET assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C
InChIKey: UVHHADIQQIICAV-HVMBLDELSA-N
Target: Sentrin-specific protease 2/Small ubiquitin-related modifier 2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61956
Assay: Enzyme Kinetic Assay: The inhibitors confer the non-competitive inhibitory mechanism, as shown by nuclear magnetic resonance (NMR) and quantitative enzyme kinetic analysis.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CN1CCC(NC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: GVCFSBGCJBRHFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal his-tagged human recombinant BRD3 BD2 (1 to 434 residues) expressed in Escherichia coli by AlphaScreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.6, ALogP 4.75, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XASOHFCUIQARJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins in presence of 1 mM ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 504.51, ALogP 3.28, HBA 7, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1.[I-]
InChIKey: JQGWPESISLPZSH-FSRHSHDFSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis oocytes treated for 1 sec at holding potential of -70 mV by two electrode voltage-clamp assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.42, ALogP 4.06, HBA 1, HBD 1, PSA 25.02, QED 0.73
Compound (SMILES): COc1cccc2c3c(oc12)CN(CCCCOc1ccc2ccc(=O)oc2c1)CC3
InChIKey: POMINEPWKCOIMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.48, ALogP 4.77, HBA 6, HBD 0, PSA 65.05, QED 0.32
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZECOHPFWGOCWLO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVW4
Assay: Inhibition of CDKL3 (unknown origin) by kinase profiling assay
Measurement: IC50 = 668.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-OYPJRYJSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]nnc21
InChIKey: WMEYSPVSOOOGFN-AVDGVHPESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING Q variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 694.52, ALogP 0.32, HBA 19, HBD 5, PSA 255.83, QED 0.14
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)n1
InChIKey: TWJWRBLIJWIGFA-IMMQHMKQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING Q variant overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 669.51, ALogP 0.19, HBA 18, HBD 5, PSA 253.17, QED 0.18
Compound (SMILES): N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: YMCWQMXCTIOSFB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15562
Assay: Inhibition of TEAD2 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VGUQUIYJFQJLRU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.68, ALogP 6.36, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-DHDCSXOGSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 566.44
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: VMQHOVDFWBZTMR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47
Compound (SMILES): O=C1NC(NC2CCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: VQAZMVUNBILJGW-ZSOIEALJSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 310.36, ALogP 2.58, HBA 5, HBD 2, PSA 79.52, QED 0.84
Compound (SMILES): Cn1ncc2cccc(NC3=N/C(=C\c4ccc5ncsc5c4)C(=O)N3)c21
InChIKey: FFESRGFMLQEDRD-CHHVJCJISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.43, ALogP 3.12, HBA 7, HBD 2, PSA 84.2, QED 0.53
Compound (SMILES): CC(O)CC(C(=O)NCc1ccccc1Cl)N(C)CC/C=C/c1ccccc1-c1ccccc1
InChIKey: PONSBHSNGKVFRZ-XNTDXEJSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 transfected in HEK293 cells assessed as reduction in [3H]-GABA uptake preincubated for 25 mins followed by [3H]-GABA addition and measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.05, ALogP 5.8, HBA 3, HBD 2, PSA 52.57, QED 0.37
Compound (SMILES): CCC1C(C(=O)NCc2c(O)ccc3cccc(O)c23)NC(C)C1C(C)=O
InChIKey: VMLSUMPPVZBRRT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 2.46, HBA 5, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(O)(C3)C1)C2)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2.O=CO
InChIKey: VQLVGJZXGNZNIR-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.69, ALogP 4.02, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(Cl)c(OCCC2(N3CCCC3)CCN(c3nc4ccc(C(F)(F)F)nc4s3)CC2)c1
InChIKey: HRTMSLDMZKRFFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma (182 to 505 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 569.05, ALogP 5.89, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: UMYSGMXAOXMMGG-NVMNQCDNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 363.46, ALogP 3.01, HBA 4, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CC[C@](C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: ZQTKOYMWCCSKON-XKXNWSITSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 890.12, ALogP 9.44, HBA 11, HBD 4, PSA 183.03, QED 0.07
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.O
InChIKey: SUIQUYDRLGGZOL-RCWTXCDDSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(N)=O)cc1
InChIKey: TVMJSGGZULFVCZ-DEOSSOPVSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63447
Assay: Radioligand binding assay (rat NPY4R, CHO cells)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.65, ALogP 2.05, HBA 4, HBD 7, PSA 175.22, QED 0.1
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-HXUWFJFHSA-N
Target: Chemerin-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P46091
Assay: Partial agonist activity at eYFP-tagged human GPR1 expressed in chemerin-9 stimulated HEK293 cells assessed as reduction in beta-arrestin2 recruitment measured after 15 mins by BRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)c2cccc(CN3c4ccccc4C=C4c5c(cccc53)C(=O)N4C)c2)CC1
InChIKey: GVCFSBGCJBRHFS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli by AlphaScreen assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 478.6, ALogP 4.75, HBA 4, HBD 1, PSA 55.89, QED 0.59
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: XASOHFCUIQARJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 282.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 504.51, ALogP 3.28, HBA 7, HBD 0, PSA 68.54, QED 0.49
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: ZECOHPFWGOCWLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: Inhibition of PKD3 (unknown origin) by kinase profiling assay
Measurement: IC50 = 624.1 nM (pChEMBL 6.210000038146973)
Descriptors: MW 542.85, ALogP 5.73, HBA 4, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): O=C1NC(N[C@@H]2CCC[C@H](O)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RLTCEYSNDOXWKS-OYPJRYJSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(=O)[nH]nnc21
InChIKey: WMEYSPVSOOOGFN-AVDGVHPESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 694.52, ALogP 0.32, HBA 19, HBD 5, PSA 255.83, QED 0.14
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@@](=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P@@](=O)(S)O[C@@H]2[C@@H]3O)n1
InChIKey: TWJWRBLIJWIGFA-IMMQHMKQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 669.51, ALogP 0.19, HBA 18, HBD 5, PSA 253.17, QED 0.18
Compound (SMILES): N#CN1Cc2cccc(Nc3cccc(C(F)(F)F)c3)c2C1
InChIKey: YMCWQMXCTIOSFB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Inhibition of TEAD3 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as inhibition of transcriptional activity incubated for 24 hrs by dual Glo-luciferase reporter assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.29, ALogP 4.25, HBA 3, HBD 1, PSA 39.06, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)CC1
InChIKey: VGUQUIYJFQJLRU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from adrenergic alpha 1A receptor (unknown origin) expressed in HEK293T cells assessed as inhibition constant by competition binding assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 520.68, ALogP 6.36, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): Cn1cnc2ccc(/C=C3\N=C(NC4CCCCC4)NC3=O)cc21
InChIKey: GCUNCFYJKLSBKK-DHDCSXOGSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 323.4, ALogP 2.32, HBA 5, HBD 2, PSA 71.31, QED 0.83
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CNC(=O)c4ccc(C(F)(F)F)o4)cc4ccccc43)CC2)CC1
InChIKey: MPJOIXWGAIBSAW-GRGXKFILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.62, ALogP 7.03, HBA 4, HBD 1, PSA 50.41, QED 0.38
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GKNYVICIQGNERP-OBKDMQGPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9443 nM (pChEMBL 5.03000020980835)
Descriptors: MW 566.44
Compound (SMILES): Cc1cccnc1C1CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: LHIGVMVGEPDNBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 351.52, ALogP 4.81, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: XTJRKTBELWGSDN-AOVYYNQDSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Nc2ccc(F)cc2-c2ccccc2)CC1
InChIKey: VMQHOVDFWBZTMR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin and GRK2 assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.57, ALogP 4.84, HBA 4, HBD 2, PSA 56.84, QED 0.47