lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(Br)cc5F)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: TZVRJWHWZZVNAQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 38.29 nM (pChEMBL 7.420000076293945)
Descriptors: MW 784.66, ALogP 8.53, HBA 9, HBD 1, PSA 107.81, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: XBXPGZRFJLFNEC-IHPFPOKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 706.84, ALogP 2.78, HBA 8, HBD 7, PSA 197.9, QED 0.08
Compound (SMILES): CCCCCN1CCc2cc(OC)c(OC)cc2C1
InChIKey: CVKFQOMRMUQNAA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell accumulation after 30 mins by spectrofluorimetry
Measurement: EC50 = 76400 nM (pChEMBL 4.119999885559082)
Descriptors: MW 263.38, ALogP 3.25, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): NC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-]
InChIKey: NPYQFYSVHLAJRN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 320.78, ALogP 0.91, HBA 3, HBD 2, PSA 83.44, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: CLJQWNJQMODFSC-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 499.64, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.48
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3cccc(Cl)c3)ccc(O)c2[nH]1
InChIKey: XTKAONDSNFRIOD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.83, ALogP 2.75, HBA 4, HBD 4, PSA 85.35, QED 0.55
Compound (SMILES): COC(=O)C[C@@]1(C(=O)O)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
InChIKey: ZOSFZMGNELVYMW-QIJUGHKUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) by mobility shift assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 358.48, ALogP 4.45, HBA 3, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCC=CCOC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UQMFZPRNRZVVCB-WPMUBMLPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 745.87, ALogP -0.95, HBA 11, HBD 8, PSA 264.74, QED 0.1
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
InChIKey: HSTSQSFBCSOFQG-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.95, ALogP 6.36, HBA 5, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCN1CCN(c3cccc4sccc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: FLHKIKAYFDTIDG-UWSKWSKGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 421.57, ALogP 3.22, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): Cc1csc(NC(=O)c2ccc(CNc3ccccc3)cc2)n1
InChIKey: JAHPSHXIFCRWAV-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.42, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(CO)c2)n1)C1CC1
InChIKey: DXDMRKXHWQBBBA-CHWSQXEVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 3.45, HBA 6, HBD 3, PSA 82.96, QED 0.67
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: DFFBTJCCAWNPCR-GQCTYLIASA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 395.5, ALogP 4.19, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)N3CC4(CCC4)C3)cc2)cc1
InChIKey: SLDVOINBPKMOPL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.62, ALogP 3.95, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN(C)C(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KPLLYKWENRPINI-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.05, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): CCCC(N)(CCC)C12CC3CC(CC(C3)C1)C2
InChIKey: ROLWKHJQBQPKEG-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to Influenza A virus A/Udorn/72 M2 proton channel S31N mutant by isothermal calorimetric titration
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 249.44, ALogP 4.5, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIKey: GHZUDHIIFFLMAG-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.43, ALogP 3.12, HBA 6, HBD 0, PSA 81.87, QED 0.69
Compound (SMILES): CCCOc1cc(NC(C)=O)nc(SC(C)c2ccccc2)n1
InChIKey: LBBZLRSTZZXWIO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor expressed in CHO cell membranes measured after 180 mins
Measurement: Ki = 580.1 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.44, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc(-c4nn[nH]c4I)ccn3)c2)c1Cl
InChIKey: KJZSHAPRNVEXAD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 497.13, ALogP 4.69, HBA 5, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccc(S(=O)(=O)NCCOCCOCCNCCCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N3CCN(CCOCCO)CC3)cc2)C1
InChIKey: PIMFJSGXDRFBAT-UCBZISERSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1886.85
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2[nH]c3ccccc3c2CCN(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: RXMZNQNBGYJMJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction in menthol-induced calcium flux incubated for 60 mins by Fluo-4 NW-dye based fluorimetric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.63, ALogP 7.38, HBA 6, HBD 1, PSA 105.31, QED 0.14
Compound (SMILES): Nc1oc2c(-c3cccnc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KTMSEJGAPQPXSK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 354.77, ALogP 5.01, HBA 5, HBD 2, PSA 76.97, QED 0.54
Compound (SMILES): O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChIKey: VNLFBTVNBSRLST-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1397.76
Compound (SMILES): Cc1nonc1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: CFBCGCYRBZXWGE-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 405.44, ALogP 0.27, HBA 9, HBD 1, PSA 129.09, QED 0.64
Compound (SMILES): Fc1ccc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c1
InChIKey: GBMCYUDJVSXCST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.35, ALogP 4.27, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): O=S1(=O)CCc2ccccc2N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: FFRBXZSYPGWCDB-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.51, ALogP 3.55, HBA 4, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(OCc3ccc(F)cc3)c2)c1
InChIKey: JHDVDMCSBXSGFG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 437.4, ALogP 4.4, HBA 6, HBD 1, PSA 86.47, QED 0.44
Compound (SMILES): Nc1sc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QSOVYPREZAQTDV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.75, ALogP 4.41, HBA 4, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): CCC(C)C(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(C(=O)C(C)C)c2O)C1=O
InChIKey: IRXILLYCGWIQQT-XMHGGMMESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-NPB as substrate pretreated for 15 mins followed by substrate addition measured after 15 mins by spectrophometric method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 582.73, ALogP 7.27, HBA 8, HBD 5, PSA 152.36, QED 0.1
Compound (SMILES): Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: XRVQKSBHRGQDGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.8, ALogP 6.92, HBA 3, HBD 1, PSA 43.09, QED 0.35
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
InChIKey: ZMWUDKRLIKGGBO-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.54, ALogP 5.87, HBA 5, HBD 0, PSA 60.07, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1)C(C)C
InChIKey: UPZJHXGCIPMHFD-JFZIVLOISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.6, ALogP 2.99, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc([C@H]4CC[C@@H](C(N)=O)CC4)c23)CC1
InChIKey: APLFXDJBXZUPOM-LDKKBFSKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.53, ALogP 3, HBA 5, HBD 3, PSA 99.93, QED 0.74
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)c(N)nn1C(=O)c1cccnc1
InChIKey: BZLHYEAMMIAEAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 3.83, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC/C=C/C(=O)O
InChIKey: LKOVPWSSZFDYPG-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured at 1 min intervals for 30 mins by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
InChIKey: ROKXRURUBUVHBD-QSHOECCGSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q01705
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 534.69, ALogP 3.11, HBA 8, HBD 3, PSA 114.68, QED 0.37
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3cc4ccccc4[nH]3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: JUXFFUXEYZBADD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.43, ALogP 5.78, HBA 6, HBD 3, PSA 91.41, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C(Cc3ccccc3)=N/O)c2)cc1F
InChIKey: RBKVQJKQYCYFFP-FCDQGJHFSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.38, ALogP 4.63, HBA 4, HBD 2, PSA 62.05, QED 0.4
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5CCNC(C)C5)cc4)c3)ccc12
InChIKey: YNHJPZGAPCVLMT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.58, ALogP 4.44, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): CN(C(=O)c1ccc(CC=O)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: QJYBXCBQIYMXIC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated for 1 to 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.51, HBA 7, HBD 0, PSA 84.22, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)NOCc1ccccc1
InChIKey: NUNBOGCRDXXYGD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 552.08 nM (pChEMBL 6.260000228881836)
Descriptors: MW 369.46, ALogP 3.8, HBA 4, HBD 3, PSA 93.45, QED 0.32
Compound (SMILES): Cc1oc2ncnc(Nc3cccc(Cl)c3)c2c1C(=O)NCCO
InChIKey: DZXPRNPGMAUEQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human C-terminal His/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells using biotin-labeled poly[Glu:Tyr] (4:1) as substrate after 30 mins by Kinase-Glo plus luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 346.77, ALogP 2.65, HBA 6, HBD 3, PSA 100.28, QED 0.66
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3cnc(C4CC4)nc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: XMKLRDAMHIXNLW-SNRMKQJTSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.56, ALogP 4.84, HBA 7, HBD 2, PSA 88.75, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: PLXQZCKNWRLVJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]LY278584 from human 5HT3 receptor expressed in HEKT cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.52, HBA 2, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Cl)oc2ccc(O)cc12
InChIKey: XPRBCJVNLJLJDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.74, ALogP 4.64, HBA 4, HBD 1, PSA 59.67, QED 0.72
Compound (SMILES): COC(=O)C(CCSC)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: NJNYQRCYZLAHQR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLGK(Ac)-GGA-K(Ac)-RHRKVGG-K(Biotin) binding to N-terminal 6xHis-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins followed by peptide addition and measured after 10 mins by AlphaScreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 357.43, ALogP 1.74, HBA 7, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-n2c(N)nc3cc(C#N)ccc32)n1
InChIKey: WHRQZJFBFNFXTN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extract using GST-fused p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.53, ALogP 1.53, HBA 10, HBD 1, PSA 140.02, QED 0.62
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n12
InChIKey: BNABGSLDLNJPBV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 5.46, HBA 4, HBD 0, PSA 29.77, QED 0.44
Compound (SMILES): CCCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWEVLXNZLZZTNN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 495.51, ALogP 5.12, HBA 6, HBD 1, PSA 86.27, QED 0.4
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(F)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AIVPAWKVFHFNSZ-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 523.42, ALogP 6.26, HBA 7, HBD 2, PSA 88.51, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCOCC3)n2c1
InChIKey: KLJLXDGDXSJCRA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 455.37, ALogP 3.51, HBA 6, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3ccc(C4CCOCC4)cn3c2CN2CCOCC2)cc1
InChIKey: RODHQKMAWSJTRR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.93, ALogP 4.38, HBA 5, HBD 0, PSA 39, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3ccc(Cc4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: TYTKEHIISJXOCI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 5.08, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(CCC#N)Cc2cccs2)cc1
InChIKey: ONBJIAIFAUJCGM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.45, ALogP 3.06, HBA 5, HBD 0, PSA 78.24, QED 0.72
Compound (SMILES): CC1(C)CCc2cccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)c2O1
InChIKey: JJHUPQVQOKRLAI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 450.54, ALogP 4.48, HBA 5, HBD 1, PSA 79.31, QED 0.74
Compound (SMILES): CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(OC(C)=O)C(=O)C2=CO1
InChIKey: OLECGRIPMRAFQX-HCCKBZNCSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate preincubated for 120 secs with substrate followed by enzyme addition and measured every 30 secs for 7.5 mins by spectrophotometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.42, ALogP 3.73, HBA 5, HBD 0, PSA 69.67, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2Br)oc2ccc(O)cc12
InChIKey: XENUSTJYMLSQTH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.19, ALogP 4.74, HBA 4, HBD 1, PSA 59.67, QED 0.68
Compound (SMILES): N#Cc1cn(C(=O)c2ccc(C(F)(F)F)cc2)c2ncccc12
InChIKey: PFVJZMRHIICPTH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 315.25, ALogP 3.62, HBA 4, HBD 0, PSA 58.68, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIKey: QJUOOZUXBMOSEY-YYFQZIEXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.47, ALogP 1.03, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: XJWULGMIOYKOGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.46, ALogP 4.6, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Nc1cc(O)nc(/C=C/c2cccc(Cl)c2)c1
InChIKey: HIYAODFKOZQFFE-SNAWJCMRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 246.7, ALogP 3.19, HBA 3, HBD 2, PSA 59.14, QED 0.86
Compound (SMILES): CCCCOc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: UZQWEZPRVHDNKH-HRAATJIYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.51, ALogP 4.16, HBA 6, HBD 3, PSA 114.9, QED 0.41
Compound (SMILES): FC(F)(F)c1ccccc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: USDYUJSBNNBGIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.4, ALogP 4, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): Cc1cc(Nc2nc(-c3ccccc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
InChIKey: GBMDFZRFAMTRLI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.5, ALogP 3.82, HBA 6, HBD 2, PSA 72.97, QED 0.54
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)c1ccc(O)c(O)c1O
InChIKey: YDNPFBJUYMGXMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 312.24, ALogP 3.25, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: CISGUQWJHJWBKI-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 2099.33 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.69, ALogP 5.06, HBA 5, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): COc1ccccc1-c1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12
InChIKey: OXMSPZWCNFONTG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 383.81, ALogP 5.62, HBA 5, HBD 2, PSA 73.31, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3F)CC2)cc(C(C)(C)C)c1O
InChIKey: RXSZVSISAHLZBD-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.7, ALogP 6.56, HBA 3, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): Nc1nc2oc3ccc(CCC4CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: CFFJUSYKIWARJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.34, ALogP 2.96, HBA 5, HBD 2, PSA 106.42, QED 0.71
Compound (SMILES): C[C@H](C(=O)N1CCc2cc(-c3nn(C)c4ncnc(N)c34)ccc21)c1ccccc1
InChIKey: SEZXGHUWWXZDBC-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 2994 nM (pChEMBL 5.519999980926514)
Descriptors: MW 398.47, ALogP 3.31, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)CC)cc1
InChIKey: AVWJLYSWXDFACL-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 19960 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.59, ALogP 3.55, HBA 8, HBD 1, PSA 100.15, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: ZKEWLPKRJDTBPM-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2348 nM (pChEMBL 5.630000114440918)
Descriptors: MW 364.9, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2ccc3ccccc3c12
InChIKey: KPBMOJMOZSNKJN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.75, ALogP 5.27, HBA 2, HBD 0, PSA 30.21, QED 0.45
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc2NC1=O
InChIKey: ZDVQXBXGWXMIJV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.36, ALogP 2.88, HBA 4, HBD 2, PSA 84.5, QED 0.87
Compound (SMILES): COc1ccc(Cl)cc1O[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C
InChIKey: JSEMZWQCXWGYNX-ADLMAVQZSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.86, ALogP 2.92, HBA 6, HBD 0, PSA 74.3, QED 0.75
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@H](C#N)OC(=O)NC(C)C)no1
InChIKey: NSGVTCSNDKPNDY-ROQCDXFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 556.6, ALogP 1.89, HBA 8, HBD 4, PSA 175.45, QED 0.32
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc(O)c(C=O)c(C)c1Cl
InChIKey: SXUMPIBOPLKXSS-MDWZMJQESA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.83, ALogP 5.24, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(Cl)c(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: MXWFXWNQMIWSCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.13, ALogP 4.18, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c1
InChIKey: SKRTVZWKEGXSKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 380.38, ALogP 2.21, HBA 6, HBD 4, PSA 164.66, QED 0.36
Compound (SMILES): c1ccc(OCC2CC2)c(CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)c1
InChIKey: SVUJKKUKCQKMKG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 3.76, HBA 6, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)C(C)C
InChIKey: FXAMLICIOFJBJL-RKFFNLMFSA-N
Target: Proteasome subunit beta type-2 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P25043
Assay: Inhibition of yeast 20S proteasome beta2 subunit using SUC-RLR-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.59, ALogP 2.17, HBA 5, HBD 3, PSA 113.6, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
InChIKey: KFFPNNIJIGOPQI-MZCHELMPSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 477.47, ALogP -2.06, HBA 11, HBD 6, PSA 190.5, QED 0.23
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccc(O)cc12)C1CCCCC1
InChIKey: FVQYDNJMRKXPES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 895.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.47, ALogP 3.44, HBA 5, HBD 1, PSA 54.7, QED 0.83
Compound (SMILES): Nc1oc2c(-c3cc(Cl)cc(Cl)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: CDIOTLFFDHTDCL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 422.67, ALogP 6.92, HBA 4, HBD 2, PSA 64.08, QED 0.38
Compound (SMILES): CN(C)c1ccc(CN[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: UCJNQHFZIFDTLZ-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 417.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 266.39, ALogP 3.4, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCCC(NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccc(OCCN2CCOCC2)cc1
InChIKey: PQBOEHAVAAGTFI-FCDQGJHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 500.6, ALogP 4.22, HBA 7, HBD 2, PSA 107.71, QED 0.32
Compound (SMILES): Oc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2
InChIKey: GGGSEBXTKMTNBW-CQSZACIVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2-AR expressed in CHOK1 cells co-expressing Galpha15 measured after 21 secs to 120 secs by Calcium-4 dye based FLIPR assay
Measurement: EC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cn1cc(NC(=O)N2CCCc3ccc(C=O)nc32)nn1
InChIKey: YYFLYAOMPBJAJZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 286.3, ALogP 1.01, HBA 6, HBD 1, PSA 93.01, QED 0.83
Compound (SMILES): Cn1c(CN[C@H]2C[C@@H]2c2ccccc2)cc2ccccc21
InChIKey: NKWYIPZKEPBOIF-MSOLQXFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 276.38, ALogP 3.82, HBA 2, HBD 1, PSA 16.96, QED 0.77
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(N)=O
InChIKey: HRGZUWRNXHICSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.49, ALogP 3.95, HBA 8, HBD 2, PSA 137.71, QED 0.54