lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2ccccc21
InChIKey: KIGMIIUUZOKFLS-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 315.42, ALogP 2.68, HBA 3, HBD 2, PSA 77.12, QED 0.82
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCC2C(=O)NC(C)c3cccc(F)c32)c1C)C1CCOCC1
InChIKey: FUYGRYVZMCQDEP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Histone Methyl Transferase Assay: The effectiveness of compounds of the present invention as inhibitors of hitone methyl transferases can be readily tested by assays known to those skilled in the art. For example, in vitro histone methyl transferase assays may be conducted with a relevant purified histone methyl transferase and an appropriate synthetic substrate to determine the inhibitory activity of the compounds. Assays for inhibition of EZH2 by the instant compounds were performed in 384-well plates with reaction mixtures containing 350 nM of histone peptide substrate (ATKAAR-K(Me2)-SAPATGGVKKPHRYRPG-GK(Biotin), 500 nM S-[methyl-3H]adenosyl-L-methionine (55-85 Ci/mmol), 50 mM Tris-HCl (pH 9.0), 50 mM NaCl, 1 mM dithiothreitol, Tween-20 at 0.01% and fatty-acid free bovine serum albumin at 0.01%, and recombinant EZH2-641F complex (EZH2 Y641F/EED/SUZ12/RbAp48/AEBP2) at 5 nM (≧98% purity, BPS Bioscience) or 15 nM (50% purity, in-house). Reaction mixtures were incubated at room temperature for 3 hours, and the reactions were terminated by 0.005% poly-L-lysine solution in 20 mM Tris-HCl (pH 7.5) and 150 mM NaCl. Reaction products were captured by binding to strepavidin-conjugated imaging beads. Incorporation of radioactive methyl group into the histone peptide substrate was determined in Leadseeker (GE Healthcare) by means of scintiallation proximity assay.
Measurement: EC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 628.79, ALogP 5.34, HBA 6, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)O
InChIKey: PZZZWWOTFVTENW-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit (unknown origin) using Suc-LLVY-AMC as flurogenic substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.35, ALogP 3.95, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: NGQDZGVKQZOSOP-YVIAKKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 600.68, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIKey: GGOOYOFDSPJDBT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-vasopressin from human V1A receptor expressed in CHO cells membrane by microbeta scintillation counter analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 601.8, ALogP 6.49, HBA 5, HBD 1, PSA 59.13, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F
InChIKey: GTTGPBZQHVWCOV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha measured by dual luciferase reporter gene assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 427.82, ALogP 5.33, HBA 5, HBD 1, PSA 81.79, QED 0.43
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)c1
InChIKey: RRHDWKLYSYYYCK-VTIYRKAUSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Antagonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as inhibition of LysoPalloT-NH-C3-ph-m-O-C11-induced AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 720.84, ALogP 6.32, HBA 8, HBD 5, PSA 180.72, QED 0.06
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: BKVNUDPGBHZKGD-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.59, ALogP 3.7, HBA 6, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): N=C1N[C@H]2[C@H](C(=O)O)NC(=N)N3C[C@H](OC(=O)c4ccccc4)C(O)(O)[C@]23N1
InChIKey: GXQODVAZRZCUHG-OFYUCFFLSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.36, ALogP -2.61, HBA 7, HBD 8, PSA 191.09, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OIFLLXKDUHOLIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.46, ALogP 3.8, HBA 4, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): COc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: FFSQYZANLRAXHZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.48, ALogP 2.75, HBA 7, HBD 2, PSA 110.59, QED 0.42
Compound (SMILES): CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)c(F)ccc23)C1=O
InChIKey: BCTSGIVMFVGZSI-SECBINFHSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Cellular Necrosis Inhibition Activity: Compound (Ia) was prepared according to the general methods described above. Compound (Ia) and compound A (below) were screened for anti-necrotic activity utilizing human FADD-deficient Jurkat T cells challenged with human TNF-alpha. FADD−/− Jurkat cells (Juo P, et al. Cell Growth Differ. 1999, 10(12):797-804) were seeded at the density of 5*105 cells/mL into 96 well white plates (Costar) at 100 μL/well. Compound A was identified as an inhibitor of necrosis in U.S. Pat. No. 7,491,743, the full disclosure of which is incorporated herein by reference in its entirety. Cells were treated in duplicate with various concentrations of test compounds in the presence or absence of 10 ng/ml human TNF-alpha. (Cell Sciences). The compounds were also tested in the presence of TNF-alpha and an Smac mimetic (10 nM of SM-164 (Lu et al, Cancer Res., 2008, 68:9384). Smac mimetics are a class of compounds that inhibit IAPs and are thought to induce autocrine TNF-alpha production and cell death. Accordingly, testing the compounds in the presence of Smac provides further evidence of necrosis inhibitory activity.
Measurement: EC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 295.7, ALogP 2.05, HBA 2, HBD 2, PSA 65.2, QED 0.83
Compound (SMILES): CNc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: ZEISXBXYVVKDDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 402.5, ALogP 4.9, HBA 5, HBD 3, PSA 75.28, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
InChIKey: KOMPCIUKVGZKBN-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monitors compound binding to unphosphorylated-BTK kinase domain (UP-BTK), by competing with a fluorescent labeled tracer. UP-BTK, consisting of the kinase domain of non-phosphorylated BTK protein (389-659aa), was produced in a Baculovirus/insect cell expression system. Into a 384-well plate, 2 ng of GST-tagged human BTK (389-659aa) was incubated with compound, 50 nM of Tracer 236 and 2 nM anti-GST antibody for 60 minutes using an optimized Lanthascreen assay. After 60 minutes, plates were read at 340 nM and 615/665 nM in an Infinite F500 (Tecan).
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 539.62, ALogP 5.68, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3[nH]c(=O)ccc3c2)c1
InChIKey: ZCFILMRUEANZHW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH (unknown origin) using 7-amino-4-methylcoumarin-arachidonamide as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.68, ALogP 6.27, HBA 5, HBD 2, PSA 83.66, QED 0.22
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(N)C(F)(F)F)nc4)CC3)cc2[nH]c1=O
InChIKey: AESWZAYAYLDGPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 446.48, ALogP 2.76, HBA 6, HBD 2, PSA 91.14, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-QPTUXGOLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) using Mca-AVLQ SGFR-K(Dnp)K as substrate by EnVision multimode plate reader analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): CN(C)CCCC1OC(=O)c2ccccc21
InChIKey: NDHVOUMIKBJAQL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 2.24, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3cccc(/C=C/C(=O)NO)c3)c2n1
InChIKey: SZNUGYXIXXNAOC-VOTSOKGWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.38, ALogP 2.24, HBA 8, HBD 3, PSA 132.09, QED 0.28
Compound (SMILES): Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCOc5cc(C#N)ccc54)cc23)cc(C)n1
InChIKey: DEQWHDRZTQUHTK-OAQYLSRUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.47, ALogP 5.05, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): CCN(c1cc(Cl)cc(C(=O)NCc2c(CCN(C)C)cc3n(c2=O)NCC3)c1C)[C@H]1CC[C@H](N(C)C)CC1
InChIKey: NXEUEGIKIYTDQR-RQNOJGIXSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 557.18, ALogP 3.64, HBA 7, HBD 2, PSA 72.85, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(OCCN(C)C)nc2)CCN1C(=O)Cn1cnc2cccnc21
InChIKey: SYQRCZRHRQEMDZ-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 575.62, ALogP 3.04, HBA 11, HBD 0, PSA 105.4, QED 0.31
Compound (SMILES): COC(=O)CCc1nc2ccc(Br)cc2[nH]c1=O
InChIKey: BPVRJVWBRXKZBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin)
Measurement: IC50 = 75.42 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.14, ALogP 1.79, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(C)C)c5)CC4)cnn3c2C)cc1
InChIKey: LLDZSSAQGIPVNI-UHFFFAOYSA-N
Target: RuvB-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y230
Assay: Inhibition of full length recombinant His6 tagged human RUVBL2 expressed in Escherichia coli Rosetta cells incubated for 70 mins in presence of ATP by ATPase assay
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 481.64, ALogP 5.33, HBA 5, HBD 0, PSA 53.74, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSCc2ccccc2CSC[C@@H](C(N)=O)NC1=O
InChIKey: CVFOOTMEXJIPIT-ZQZJLAJUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 1319.63
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl
InChIKey: YQZTUEBEBYMUAM-YQFADDPSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 347.45, ALogP 1.43, HBA 5, HBD 4, PSA 131.31, QED 0.35
Compound (SMILES): CCCCN1CN(CCC2CCCCCC2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: YQIJZUKMSKJFPT-QHCPKHFHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.61, ALogP 5.81, HBA 2, HBD 1, PSA 22.27, QED 0.58
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)CCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CCN3CCC(Oc4ccccc4Cc4ccccc4)CC3)C(C)C)C(N)=O)=[N+]1[B-]2(F)F
InChIKey: RGPUROJDZOUJNL-QOBXKKAESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 5248 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1225.26
Compound (SMILES): [2H]C12CC3CC(NC(=O)NC4CCN(C(=O)C5CCOCC5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: KFEQITVWRPLSPF-VAAKKRCDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse sEH in using using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 451.61, ALogP 3.92, HBA 3, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: AZEJIKZNBHEXCM-UHFFFAOYSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 571.51, ALogP 5.08, HBA 8, HBD 1, PSA 94.92, QED 0.4
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)cc1OC.Cl
InChIKey: FMURDBFJORVTBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: XZZUTRSAZIHROT-BMCQDNBRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1305.32
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: RDEONVCPWYDGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 479.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 526.73, ALogP 5.74, HBA 6, HBD 1, PSA 80.47, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC3CCCCC3)cc3c1[C@H](C2)N(C)CC3
InChIKey: CQKDPWYWVIJDAM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): O=C(NCCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: SZEYJFPVSODSOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 540.62, ALogP 5, HBA 6, HBD 3, PSA 133.26, QED 0.2
Compound (SMILES): CCN(c1cc(-c2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: CDVTZOWUGGSAKH-FAIXQHPJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of fluorescein-labeled JQ1 from His6/TEV cleavage site fused human BRD4 (residues N44 to E168) expressed in Escherichia coli BL21 (DE3) incubated for 60 min by Fluorescence polarization assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 871.51, ALogP 9.04, HBA 10, HBD 3, PSA 146.6, QED 0.12
Compound (SMILES): CCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: ZXSMPMBRIFHYNK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 7.77 nM (pChEMBL 8.109999656677246)
Descriptors: MW 592.19, ALogP 8.83, HBA 5, HBD 1, PSA 69.87, QED 0.16
Compound (SMILES): CC1(C)COc2cc(F)c(F)cc2C1O
InChIKey: GQRAZMSMUXWGJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of Equine serum BuChE using S-butyrylthiocholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.21, ALogP 2.42, HBA 2, HBD 1, PSA 29.46, QED 0.72
Compound (SMILES): CCOCCCNC(CO)c1cc(Br)c(N)c(C#N)c1.Cl
InChIKey: FDISIASIGHYSLQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.24, ALogP 1.95, HBA 5, HBD 3, PSA 91.3, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N(C)c2cccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)cc1
InChIKey: UWAXEEBSTWFJEU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 623.73, ALogP 6.3, HBA 6, HBD 1, PSA 105.25, QED 0.21
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nccnc21
InChIKey: AMSYYFVSGWPACL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.32, ALogP 1.42, HBA 6, HBD 3, PSA 120.05, QED 0.66
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3ccccc3)c2)CC1
InChIKey: CRUMZXXYFKNNBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.59, ALogP 5.08, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CCCOc1cc(Oc2ccccc2)ccc1COc1c(Cl)cc(C2NC(=O)NC(C)=C2C(=O)OCC)cc1OC
InChIKey: SORUIEMTFHZCJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at 6His-tagged human RORC LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins at 30 degreeC to 80 degreeC by SYPRO Orange staining based thermal shift assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 581.07, ALogP 6.7, HBA 7, HBD 2, PSA 104.35, QED 0.23
Compound (SMILES): O=C(NCc1ccco1)C1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1.O=C(O)C(F)(F)F
InChIKey: BZOGAABBRAAQQF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L using Z-Leu-Arg-AMC as fluorogenic substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.33, ALogP -1.61, HBA 6, HBD 4, PSA 140.3, QED 0.52
Compound (SMILES): Fc1cc(Cl)ccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
InChIKey: KONITDZDOWUETL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at mGlu2 receptor (unknown origin) expressed in human Flp-In-T-REx-293 cells by luciferase based GloSensor cAMP Assay
Measurement: EC50 = 7278 nM (pChEMBL 5.139999866485596)
Descriptors: MW 467.9, ALogP 4.82, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)/C=C/c4nc(C)c(C)nc4C)cc3)ncnc2c(OC)c1OC
InChIKey: UZXQWOTYFRAWSY-VAWYXSNFSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.54, ALogP 5.01, HBA 9, HBD 1, PSA 108.35, QED 0.27
Compound (SMILES): O=C(N[C@@H](c1ccccc1)c1cccc(OCc2nc(C(=O)OCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)co2)c1)O[C@H]1CN2CCC1CC2
InChIKey: UTMUSTVNAHXQQF-XFKJAIHHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of 125I-cyanopindolol from human beta2 adrenoceptor expressed in CHO-K1 cell membrane measured after 1 hr by Cheng-prusoff equation analysis
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 751.84, ALogP 4.97, HBA 12, HBD 5, PSA 188.48, QED 0.07
Compound (SMILES): N#Cc1ccc(Oc2ccc3nc(OCC(=O)N4CCNCC4)ccc3c2)cc1
InChIKey: LMNYHRDZECODIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 388.43, ALogP 2.71, HBA 6, HBD 1, PSA 87.48, QED 0.72
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C1CCOCC1
InChIKey: JVEKXUPRKHKMOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.34, ALogP 2.92, HBA 2, HBD 2, PSA 37.05, QED 0.84
Compound (SMILES): COc1cc(C(=O)NO)ccc1CN(C(C)C)S(=O)(=O)c1cc(F)c(F)c(F)c1F
InChIKey: ZETAQQWYUSODQX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in Sf9 baculovirus system using FAM-labeled acetylated peptide as substrate by measuring fluorescence intensity by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.41, ALogP 2.97, HBA 5, HBD 2, PSA 95.94, QED 0.22
Compound (SMILES): Cc1cnc(N2C[C@@H](C)O[C@@H](C)C2)cc1NC(=O)c1cccc(-c2cnn(C)c2)n1
InChIKey: MDHMXWJWNZSMEC-IYBDPMFKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 3.05, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)CCO2
InChIKey: RGKOSKZCLZXDJI-PTNGSMBKSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.34, ALogP 2.56, HBA 4, HBD 2, PSA 62.72, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cc(O)cc(COc2ccc(-c3ccn[nH]3)nc2)c1
InChIKey: MLJQFEPLHURHHC-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of human recombinant CYP4F2 using Luciferin-4F2/3 as substrate incubated for 60 mins in presence of NADPH regenerating system by luminescence based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.38, ALogP 2.16, HBA 6, HBD 2, PSA 105.17, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(CNCc2ccsc2)cc1
InChIKey: UUYNWXQYZUGELG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN(C)CCCCC(=O)NO
InChIKey: KIQJPZYUBQRKOO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.62, ALogP 5.37, HBA 6, HBD 2, PSA 80.26, QED 0.19
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OAYQFQPLBIBLJE-NKQYGYANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse vas deferns MOP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 843.98, ALogP -0.87, HBA 11, HBD 10, PSA 301.4, QED 0.06
Compound (SMILES): Fc1ccc(-c2nnn3c2CO[C@@H]2CN(CCC4CCOCC4)C[C@H]23)c(F)c1
InChIKey: IXSBEWUZWQANBY-IEBWSBKVSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.43, ALogP 2.8, HBA 6, HBD 0, PSA 52.41, QED 0.8
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)SCC(=S)N(C)C)CC1
InChIKey: YHSKEKHPIDAJAY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type N-terminal GST tagged ALK L1196M mutant cytoplasmic domain (1058 to 1620 end residues) (unknown origin) expressed in Sf21 cells incubated for 1 hr in presence of ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 719.4, ALogP 7.82, HBA 10, HBD 2, PSA 116.76, QED 0.19
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)NCCN1CCN(Cc2ccccc2)CC1
InChIKey: BVPDBXVSZHOTFR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.46, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cncc(-c3nc4c(F)cccc4[nH]3)c2N2CC(N)C(C(F)(F)F)C2)c1
InChIKey: OXHFCAIOODMINV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.44, ALogP 4.63, HBA 5, HBD 2, PSA 94.62, QED 0.43
Compound (SMILES): Cc1nc(N)sc1-c1ccc(N/C(N)=N/C(=O)NCc2ccccc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QBGDRNYNMOZZEL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.48, ALogP 3.34, HBA 4, HBD 4, PSA 118.42, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: TZYYASDRQOVDAK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.51, ALogP 2.57, HBA 5, HBD 3, PSA 101.98, QED 0.45
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1
InChIKey: DVARPKLPZMHFHM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 in human LK2 cells assessed as reduction in intracellular histone H3 acetylation at lysine 27 residue incubated for 3 hrs by chemiluminescence based ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.55, ALogP 3.34, HBA 5, HBD 1, PSA 76.68, QED 0.65
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc2[nH]cnc12
InChIKey: VAZGOYCOZCCRPI-UGSOOPFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.92, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.41
Compound (SMILES): O=C(NC1CCC1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCc1noc(=O)[nH]1)NS(=O)(=O)c1cccc(F)c1
InChIKey: VMXODWQPYCGCPY-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Binding affinity to SIRT5 (unknown origin) assessed as deglutarylase activity by measuring inhibition constant
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 714.85, ALogP 1.9, HBA 8, HBD 7, PSA 203.11, QED 0.06
Compound (SMILES): C=CCNC(=S)/N=c1/sc2ccccc2n1C
InChIKey: XCGANXSUHYMPGJ-WYMLVPIESA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in HEK cells by whole cell electrophysiology method
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 263.39, ALogP 2.2, HBA 3, HBD 1, PSA 29.32, QED 0.66
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCc2ccc3ccccc3c2)c1
InChIKey: GSKJBKQUGIFRGF-ZHACJKMWSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 305.33, ALogP 4.67, HBA 3, HBD 0, PSA 52.37, QED 0.51
Compound (SMILES): Cc1cc(Nc2c(C#N)cnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nncn2cn1
InChIKey: ZOLXNVOLRGVYNI-BWAMLYQTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in Sf21 insect cells incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 545.61, ALogP 4.98, HBA 10, HBD 2, PSA 133.36, QED 0.27
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCCn1cc(-c3nc(CO)nn3CC(F)(F)F)nc1-2)C(N)=O
InChIKey: SGZRZHHSSNYBSI-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant in human HCC1954 cells assessed as reduction in PRAS40 phosphorylation after 24 hrs by electrochemiluminescent assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.39, ALogP 1.51, HBA 9, HBD 2, PSA 130.31, QED 0.58
Compound (SMILES): Cn1cc(CN(C(=O)CCCN2C(N)=Nc3ccc(Oc4ccccc4)cc3C2CC2CCCCC2)C2CCCCC2)cn1
InChIKey: ANGXZIGMAIVISG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 in human SH-SY5Y cells using fluorogenic 7-methoxycoumarin-4-yl)acetyl-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-ArgLys(2, 4-dinitrophenyl)-Arg-Arg-NH2 as substrate measured every 5 mins for 120 mins by WCA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 596.82, ALogP 7.63, HBA 7, HBD 1, PSA 88.98, QED 0.25
Compound (SMILES): CCCCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c2cccnc21
InChIKey: MOZNMVWRFLDSIK-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 364.45, ALogP 2.66, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCCP(=O)(O)O)c2)C1
InChIKey: CCCMWNZEQUNHDX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction in Na-HEPES buffer-mediated pH recovery in presence of NEH1 inhibitor ethyl isopropyl amiloride by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493.35, ALogP 3.42, HBA 4, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): COc1cc2c(NCCC(=O)O)ccnc2cc1OCCCN1CCCC1
InChIKey: RTVQLCZLVYAJRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 17467 nM (pChEMBL 4.760000228881836)
Descriptors: MW 373.45, ALogP 2.99, HBA 6, HBD 2, PSA 83.92, QED 0.62
Compound (SMILES): Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NJEYVIOLSUDNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.31, ALogP -1.17, HBA 7, HBD 3, PSA 145.99, QED 0.37
Compound (SMILES): Cc1nc2c(n1[C@@H]1C[C@H]3CC[C@@H](C1)N3CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1)CCN(C(=O)C(C)C)C2
InChIKey: XADGEXPZZCPUIH-XUJYPJAKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 601.81, ALogP 6.03, HBA 6, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(CCCN2C(=O)CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: CMVLINCMBQOVMI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 363.51, ALogP 3.49, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccnc(Cl)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIKey: ARIUNSYARKSUAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 585.11, ALogP 5.69, HBA 9, HBD 2, PSA 100.44, QED 0.2
Compound (SMILES): Fc1ccc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)cc1F
InChIKey: HSKYGLYKZWIIPN-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): COc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.Cl
InChIKey: AAFPODYYPFCUAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 312.8, ALogP 4.07, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1ccc(-c2sc(N)nc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QRFCQISFQDFZNQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CN(c1ncnc2[nH]ccc12)N1CCCC(N2CCCC2=O)C1
InChIKey: VKBZBAWGQJMDLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 314.39, ALogP 1.4, HBA 5, HBD 1, PSA 68.36, QED 0.93
Compound (SMILES): CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@@]1(C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31)C(=O)N2
InChIKey: DMKNUYDNDOZDIP-IAEWNIKISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 533.71, ALogP 4.34, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): CN1CCN(c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: SEIMODXPKPYLDQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 426.93, ALogP 4.38, HBA 6, HBD 2, PSA 56.32, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1nc(Br)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: MOOCHEISIIMJAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 417.21, ALogP 3.31, HBA 5, HBD 3, PSA 108.75, QED 0.55
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
InChIKey: JUYKHRHYCJESLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 711.65, ALogP 5.19, HBA 12, HBD 2, PSA 116.05, QED 0.21
Compound (SMILES): CNCCOc1ccc(N2Nc3c(c(=O)oc4cc(O)ccc34)-c3ccc(O)cc32)cc1
InChIKey: STFRZHCGJHWKDR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 28.82 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.45, ALogP 3.95, HBA 8, HBD 4, PSA 107.2, QED 0.28
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
InChIKey: UVNQICXVXBBWBT-AEFFLSMTSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His6-tagged human recombinant SOS1(564 to 1049 residues)/human recombinant KRAS G12C mutant incubated for 60 mins by HTRF assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 550.59, ALogP 5.29, HBA 7, HBD 1, PSA 94.38, QED 0.46
Compound (SMILES): C[C@H]1CN(C(=O)OCCCCO[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: ZARZTVDSAHZYSP-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 47.41 nM (pChEMBL 7.320000171661377)
Descriptors: MW 484.51, ALogP 2.58, HBA 8, HBD 0, PSA 132.18, QED 0.32
Compound (SMILES): Cn1c(C(=O)N2CCN(Cc3ccc(OCC(F)(F)F)cc3)CC2)cc2ccc(Oc3cnc(-c4nc(-c5ccc(F)cc5)no4)cn3)cc21
InChIKey: CZLNHGRDBJUZFB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 30 mins in presence of NADPH by HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 687.65, ALogP 6.52, HBA 10, HBD 0, PSA 111.64, QED 0.16
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: BPOUKBQXPAWWKE-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 252.28, ALogP 2.9, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3NC(=O)C2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BAYLVRHCVANSLN-VPHXOMNUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells assessed as decrease in ZAP70 ubiquitination incubated for 60 mins in presence of Ub-FITC/ATP by TR-FRET assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 563.46, ALogP 2.08, HBA 8, HBD 3, PSA 132.55, QED 0.34