lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCNC(=O)Nc1ccccc1)C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIKey: JBDOFNYDJAIMPE-UWGQAIRJSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 453.55, ALogP 1.28, HBA 8, HBD 5, PSA 141.04, QED 0.32
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(OCCOC)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: XYNDFPZFVBSKEP-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 795.93, ALogP 6.41, HBA 9, HBD 4, PSA 187.7, QED 0.06
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-LGNPHWTCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: IYBHFZISLRFUPL-JBACZVJFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of recombinant SARS-CoV-1 Main protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.56, ALogP 0.67, HBA 7, HBD 4, PSA 152.39, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PKYYZQOBCGJFPK-CURYUGHLSA-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: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.39, ALogP 1.72, HBA 2, HBD 4, PSA 108.19, QED 0.37
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCC1=N2
InChIKey: WHVZYWOSAKGOJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.47, ALogP 3.97, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)nc1COc1ccc(Cl)cc1
InChIKey: SOIURVDLGHFQIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2 expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition by microplate spectrophotometer analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 403.89, ALogP 5.23, HBA 6, HBD 0, PSA 57.65, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)NCCNC(=O)Cc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: OUIDOEFZEVXJJX-ODBBSRCISA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain (1 to 424 residues) using SNAPtide as substrate by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1363.54
Compound (SMILES): COCCOc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1
InChIKey: BVFFKCQYIJRGIO-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.9, ALogP 5.67, HBA 4, HBD 2, PSA 59.59, QED 0.47
Compound (SMILES): Cc1ccc2nc(NCc3ccco3)n(Cc3ccccc3)c2c1
InChIKey: HAPAJSUBIFPWJG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 4.6, HBA 4, HBD 1, PSA 42.99, QED 0.58
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12
InChIKey: CDURQNGJJQWXCB-ADDBBOADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): Cc1cccc(-c2csc(NC(=S)Nc3ccc(C(=O)O)c(O)c3)n2)c1
InChIKey: BHAOCOJXZBKVJT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 using fluorogenic substrate preincubated for 1 hr in presence of NAD followed by substrate addition and measured after 15 to 30 mins by trypsin-coupled fluorescence plate reader analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 385.47, ALogP 4.33, HBA 5, HBD 4, PSA 94.48, QED 0.5
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 = 12.3 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: Inhibition of EZH2 (unknown origin) assessed as reduction in H3K27me3 level
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOP (unknown origin) stably expressed in HEK293 cells by liquid scintillation counter analysis
Measurement: Ki > 10002 nM (pChEMBL 5)
Descriptors: MW 600.68, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): c1ccc(COc2ccc(-c3cc4c(N5CCNCC5)ncnc4[nH]3)cc2)cc1
InChIKey: QVDFKBCEJXDRKQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.47, ALogP 3.61, HBA 5, HBD 2, PSA 66.07, QED 0.55
Compound (SMILES): CCN1CCN(CCCN2CCCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc32)CC1
InChIKey: GGOOYOFDSPJDBT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.8, ALogP 6.49, HBA 5, HBD 1, PSA 59.13, QED 0.24
Compound (SMILES): Cc1c(CN2CCC(CNC(=O)/C=C/c3cccnc3)CC2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: UNYJGDSEWBPUCS-DHZHZOJOSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 = 16720 nM (pChEMBL 4.78000020980835)
Descriptors: MW 551.69, ALogP 5.68, HBA 6, HBD 1, PSA 92.51, QED 0.31
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1F
InChIKey: GTTGPBZQHVWCOV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 720.84, ALogP 6.32, HBA 8, HBD 5, PSA 180.72, QED 0.06
Compound (SMILES): C=CC(=O)N1CCC2(C1)CN(c1nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc13)C2
InChIKey: ULCFAELNYOLQRB-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 589.12, ALogP 5, HBA 7, HBD 2, PSA 93.28, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: BKVNUDPGBHZKGD-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP 3.7, HBA 6, HBD 2, PSA 109.32, QED 0.34
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3nccc(-c4cc5ccccc5s4)n3)cc2)CC1
InChIKey: GXBRUAGZGVJWMM-UHFFFAOYSA-N
Target: Glycogen synthase kinase 3 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: O77344
Assay: Inhibition of Plasmodium falciparum GSK3 measured after 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 443.58, ALogP 4.93, HBA 6, HBD 2, PSA 70.15, QED 0.46
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 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 390.36, ALogP -2.61, HBA 7, HBD 8, PSA 191.09, QED 0.2
Compound (SMILES): CCOC(=O)Oc1cc(OC)cc2c1C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](OC(=O)OCC)[C@@H](OC(=O)OCC)C[C@H]1O[C@H]21
InChIKey: PVYJEZDEOPZVCS-VQLOHSSMSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 594.57, ALogP 4.22, HBA 14, HBD 0, PSA 171.72, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OIFLLXKDUHOLIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 536.6 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.46, ALogP 3.8, HBA 4, HBD 2, PSA 102.15, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(/C=C/c4cnc5ccccc5c4Nc4ccccc4)c3)cc2C(F)(F)F)CC1
InChIKey: IEYRKZGGNPHPFF-CCEZHUSRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 621.71, ALogP 8.17, HBA 5, HBD 2, PSA 60.5, QED 0.18
Compound (SMILES): COc1ccc(C)c(-n2c(N)c(C(N)=O)c3nc4ccccc4nc32)c1C
InChIKey: MNJUHDVNMFMXHT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 361.41, ALogP 2.88, HBA 6, HBD 2, PSA 109.05, QED 0.58
Compound (SMILES): COc1ccc2nc(Cc3nc4c(c(=O)[nH]c(=O)n4C4CC4)n3Cc3ccccc3)[nH]c2c1
InChIKey: FFSQYZANLRAXHZ-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.48, ALogP 2.75, HBA 7, HBD 2, PSA 110.59, QED 0.42
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCN2C(C)=O
InChIKey: JOUIEONBMMQTAM-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of TRIM24 (unknown origin) measured alphascreen assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 346.41, ALogP 2.4, HBA 4, HBD 1, PSA 75.71, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: VBNPVHZLJCLFKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged FGFR4 (unknown origin) expressed in baculovirus infected sf21 insect cells incubated for 2 hrs by HTRF analysis
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 540.62, ALogP 4.43, HBA 8, HBD 3, PSA 111.82, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1)c1cc(F)cc(F)c1
InChIKey: QINJPLQYASORTC-AOKSPJGYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Irreversible inhibition of Trypanosoma brucei rhodesiense rhodesain assessed as inhibition constant using Cbz-Phe-Arg-AMC as fluorogenic substrate by fluorometric assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 588.68, ALogP 5.75, HBA 4, HBD 2, PSA 92.34, QED 0.22
Compound (SMILES): Nc1ccc(-c2ccc3c(c2)oc(=O)n3Cc2ccc(F)cc2)cn1
InChIKey: TVXWKIQKRWPEKC-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 335.34, ALogP 3.43, HBA 5, HBD 1, PSA 74.05, QED 0.62
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.
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 295.7, ALogP 2.05, HBA 2, HBD 2, PSA 65.2, QED 0.83
Compound (SMILES): N#Cc1cn(Cc2ccc(Br)cc2)c2ccc(NC(=O)c3cc(=O)[nH]cn3)cc12
InChIKey: FZGSOLJGDAITGB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.28, ALogP 3.66, HBA 5, HBD 2, PSA 103.57, QED 0.5
Compound (SMILES): S=c1[nH]nc(-c2ccc3[nH]c(Cc4ccc(OCc5ccccc5)cc4)nc3c2)o1
InChIKey: GQTDEUANMBEOQX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.49, ALogP 5.45, HBA 5, HBD 2, PSA 79.73, QED 0.36
Compound (SMILES): CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1
InChIKey: TUQBDKJHGPFTTD-BKMJKUGQSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 538.67, ALogP 2.58, HBA 7, HBD 4, PSA 117.79, QED 0.25
Compound (SMILES): CNc1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
InChIKey: ZEISXBXYVVKDDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
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: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.62, ALogP 5.68, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): Cc1cnc(OCc2nc(C)c(-c3cccc(-c4cc(F)c5nn[nH]c5c4F)n3)s2)nc1
InChIKey: RLLMWSAXEVXLHD-UHFFFAOYSA-N
Target: Bisphosphoglycerate mutase (SINGLE PROTEIN), Homo sapiens
UniProt: P07738
Assay: Inhibition of human Bis-phosphoglycerate mutase using 3-PG, GAP and NAD as substrate preincubated for 30 mins followed by substrate addition and measured after 100 mins in presence of GAPDH by resazurin reagent based fluorescence analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.46, ALogP 4.41, HBA 8, HBD 1, PSA 102.36, QED 0.42
Compound (SMILES): COc1cc(NCc2ccc3nc(N)ncc3c2C)cc(OC)c1OC
InChIKey: VXOICZBJEITWLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q27793
Assay: Inhibition of Trypanosoma cruzi DHFR-TS assessed as inhibition constant using DHF as substrate in presence of NADPH by spectrophotometry
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 354.41, ALogP 3.16, HBA 7, HBD 2, PSA 91.52, QED 0.7
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(-c3ccc(CN4CCNCC4)cc3)cc(O)c12
InChIKey: PHYCIMOLPMTTLY-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 412.49, ALogP 4.24, HBA 5, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): CCOC(=O)C(Cc1cn(-c2ccccc2)nn1)(Cc1cn(-c2ccccc2)nn1)NC(C)=O
InChIKey: TUGDPXHLVFCOIZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self induced amyloid beta (1 to 42) (unknown origin) aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 8065 nM (pChEMBL 5.090000152587891)
Descriptors: MW 459.51, ALogP 2.07, HBA 9, HBD 1, PSA 116.82, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC2CCCC2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LIRRNSCBKXVUSV-QYMNLJSUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1962.34
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3[nH]c(=O)ccc3c2)c1
InChIKey: ZCFILMRUEANZHW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) binding to DNA assessed as DNA trapping activity
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 446.48, ALogP 2.76, HBA 6, HBD 2, PSA 91.14, QED 0.63
Compound (SMILES): Cc1c(CC(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(N)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: HETBHGTZSSFPIU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as PGE2alpha production using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.49, ALogP 2.11, HBA 7, HBD 2, PSA 146.56, QED 0.27
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)C(=O)C1CN(c2cn[nH]c(=O)c2Cl)C1
InChIKey: BZIWFIMEQLUTME-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.79, ALogP 2.54, HBA 4, HBD 1, PSA 69.3, QED 0.86
Compound (SMILES): C=CC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccc(C#N)cc2)CC1
InChIKey: GICFXCBYFCTGPD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 465.53, ALogP 4.6, HBA 5, HBD 0, PSA 65.16, QED 0.4
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 recombinant SARS-CoV-2 MPro
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 113.87 nM (pChEMBL 6.940000057220459)
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: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillation counter analysis
Measurement: Ki = 130.3 nM (pChEMBL 6.880000114440918)
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 wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.47, ALogP 5.05, HBA 5, HBD 2, PSA 86.62, QED 0.51
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](OC(c2cc(Cl)cc(Cl)c2)C(C)(C)O)[C@@H]1c1ccccc1
InChIKey: WXURSEAOWXYYRV-ZLBDCPSSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 542.5, ALogP 7.23, HBA 4, HBD 2, PSA 70, QED 0.31
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc2c1=O
InChIKey: FWQKDARQBWSFID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.37, ALogP 3.37, HBA 5, HBD 0, PSA 57.53, QED 0.66
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 EZH2 (unknown origin) assessed as reduction in H3K27me3 level
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 575.62, ALogP 3.04, HBA 11, HBD 0, PSA 105.4, QED 0.31
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: YVZLFVPELLWCSD-LOSJGSFVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 600.16, ALogP 2.26, HBA 5, HBD 5, PSA 145.5, QED 0.2
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 wild-type EGFR (unknown origin)
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 311.14, ALogP 1.79, HBA 4, HBD 1, PSA 72.05, QED 0.88
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
InChIKey: MHWOCVUYZATWPC-KQDNOMNESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells by methyl-alpha-D-glucopyranoside assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 420.89, ALogP 1.69, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): CCCn1cc(/C=C\c2cccs2)nn1
InChIKey: LUCQLBIYRQJFBS-WAYWQWQTSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 5 mins followed by substrate addition and measured after 6 mins by Ellman's method
Measurement: IC50 = 95600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 219.31, ALogP 2.92, HBA 4, HBD 0, PSA 30.71, QED 0.79
Compound (SMILES): Cc1ccc(Cc2c(C)nc3c(C(=O)N4CCN(c5cccc(C(C)C)c5)CC4)cnn3c2C)cc1
InChIKey: LLDZSSAQGIPVNI-UHFFFAOYSA-N
Target: RuvB-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y265
Assay: Inhibition of full length recombinant His6 tagged human RUVBL1 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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK2936E cell membrane measured after 16 to 23 hrs by 1450 microbeta trilux scintillation proximity assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1319.63
Compound (SMILES): Nc1cc(F)c(C(=O)Nc2cc(F)c(F)c(F)c2)cc1S(N)(=O)=O
InChIKey: UYUMOCUVNYJPOQ-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HePAD38 cells assessed as inhibition of viral DNA replication measured after 96 hrs by qPCR analysis
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 363.29, ALogP 1.72, HBA 4, HBD 3, PSA 115.28, QED 0.44
Compound (SMILES): NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)c(F)c2)[nH]1)c1ncc(CO)s1
InChIKey: BCGYPAUBMXRDJQ-OAHLLOKOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase incubated for 2 hrs by colorimetric assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 394.86, ALogP 2.85, HBA 5, HBD 4, PSA 104.03, QED 0.52
Compound (SMILES): O=S(=O)(NCCN1CCCCC1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UAMZPINLTGLXRU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.51, ALogP 2.99, HBA 4, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): CC(=O)N(c1ccc2ncoc2c1)c1cc(NC(=O)Cc2c(Cl)cccc2Cl)ccn1
InChIKey: QMXDCWYGLMVRBR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Inhibition of human P2X4 stably expressed in human HEK293 cells assessed as intracellular calcium flux incubated for 30 mins in presence of agonist Benzoylbenzoyl-ATP by Fluo8-AM dye based FLIPR assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 455.3, ALogP 5.4, HBA 5, HBD 1, PSA 88.33, QED 0.44
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: Ki > 10000 nM (pChEMBL 5)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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 = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1225.26
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)C1CC1
InChIKey: VQYAWYBQJGAVBA-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.83, ALogP 2.47, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(F)ccc1NS(=O)(=O)C1CC1
InChIKey: HYHIFVZDKTXLEK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.43, ALogP 3.38, HBA 4, HBD 2, PSA 84.5, QED 0.77
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH 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): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCCCC2)NC1=O
InChIKey: RQSUYZMJIBUYTC-SRIROSDUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1128.54
Compound (SMILES): O=C(CCCc1cn(C(=O)c2cccs2)c2ccccc12)NCCCn1ccnc1
InChIKey: YRGSCPWKARMEOF-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Activation of human recombinant IDE using ATTO 655-Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-trp as substrate incubated for 10 mins followed by substrate addition and measured after 20 mins by fluorescence spectrophotometer analysis
Measurement: EC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 420.54, ALogP 4.12, HBA 6, HBD 1, PSA 68.92, QED 0.41
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 furin (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 571.51, ALogP 5.08, HBA 8, HBD 1, PSA 94.92, QED 0.4
Compound (SMILES): Nc1ncnn2c(-c3ccc4c(c3)oc(=O)n4Cc3ccc(F)cc3)ccc12
InChIKey: GZMYYVJBYRJKNN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.36, ALogP 3.07, HBA 7, HBD 1, PSA 91.35, QED 0.52
Compound (SMILES): CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@H]3C(=O)CO[C@@]3(O)[C@H]3O[C@@]312
InChIKey: VTCFSWHQPFTFKQ-JBMDUNQHSA-N
Target: MCL1-BAK1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16611
Assay: Binding affinity to Mcl-1/Bak protein protein interaction (unknown origin) assessed as inhibition constant by TR-FRET assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 468.59, ALogP 1.97, HBA 8, HBD 3, PSA 125.82, QED 0.36
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 nM (pChEMBL 7.090000152587891)
Descriptors: MW 342.83, ALogP 4.07, HBA 3, HBD 2, PSA 46.28, QED 0.75
Compound (SMILES): Cc1c(C(C#N)c2ccc(C(F)(F)F)cc2)nc(SC(C)C)[nH]c1=O
InChIKey: JNXUAGZYKSBYRK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 13266 nM (pChEMBL 4.880000114440918)
Descriptors: MW 367.4, ALogP 4.25, HBA 4, HBD 1, PSA 69.54, QED 0.65
Compound (SMILES): Cc1cc(C(C)Nc2ccc(F)cc2F)c2oc(N3CCOCC3)nc(=O)c2c1
InChIKey: DTGKDUSOXYLVPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.41, ALogP 3.78, HBA 6, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC4CC4)c3)cc2C#N)cc1
InChIKey: ZGXILAZJOMGKFV-UDWIEESQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 547.7, ALogP 7.12, HBA 5, HBD 0, PSA 73.64, QED 0.21
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 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1305.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIKey: DBXNYDOZBGDDIU-XNIJJKJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.42, ALogP -1.09, HBA 12, HBD 4, PSA 208.62, QED 0.26
Compound (SMILES): COc1cc(C(=O)[O-])ccc1CSc1ccncc1Oc1ccc(C#N)c2ccccc12.[Na+]
InChIKey: XIUDBBCVNBEAHO-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 16350 nM (pChEMBL 4.789999961853027)
Descriptors: MW 442.5, ALogP 5.9, HBA 6, HBD 1, PSA 92.44, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)SC1(CCOCC1)CC2=O
InChIKey: CUYPQWLQOXNZBY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.55, ALogP 6.56, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1
InChIKey: RDEONVCPWYDGHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 770.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 526.73, ALogP 5.74, HBA 6, HBD 1, PSA 80.47, QED 0.23
Compound (SMILES): CN1CCC(Cn2cc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: UFPZUXQRPGPNAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.36, ALogP 4.48, HBA 5, HBD 2, PSA 83.02, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC3CCCCC3)cc3c1[C@H](C2)N(C)CC3
InChIKey: CQKDPWYWVIJDAM-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 423.55, ALogP 5.18, HBA 5, HBD 0, PSA 40.16, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCO)c4)nc32)c1
InChIKey: HBLWKPGFWTXLPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Covalent inhibition of recombinant recombinant human GST-tagged JAK3(781 to 1124 residues) expressed in baculovirus expression system incubated for 1 hr in the presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 431.46, ALogP 1.9, HBA 9, HBD 3, PSA 126.96, QED 0.36