lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DHESDZYDKROQIF-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 349.75, ALogP 4.93, HBA 5, HBD 2, PSA 76.39, QED 0.7
Compound (SMILES): Nc1cc(-c2ccccn2)c2oc(-c3ccco3)nc2c1
InChIKey: LLTQHYHOTKSKQD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 277.28, ALogP 3.73, HBA 5, HBD 1, PSA 78.08, QED 0.56
Compound (SMILES): CCCOC(=O)CNc1n[nH]c(=O)[nH]c1=O
InChIKey: NENJTHGSTLZGBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.21, ALogP -1.18, HBA 6, HBD 3, PSA 116.94, QED 0.55
Compound (SMILES): Cl.Nc1sc2ccc(Cl)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IZUIPJCHXJRVTG-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 6.699999809265137)
Descriptors: MW 327.21, ALogP 5.67, HBA 3, HBD 2, PSA 38.05, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PAMIOKAAVLKMJH-OYKWJPCASA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Binding affinity to Fc-tagged EphB4 (unknown origin) assessed as reduction in ephrin-B2 binding by SPR assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1706.93
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: PWVFZEVWFRWZNR-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 550.11, ALogP 7.29, HBA 4, HBD 1, PSA 52.88, QED 0.25
Compound (SMILES): COc1cc2c(N3CCN(Cc4ccccc4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIKey: VZOPUGYTOGUQJR-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.68, ALogP 3.89, HBA 8, HBD 0, PSA 57.2, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ncccn4)CC3)cc2)cc1
InChIKey: OZXDYURJKMOIAF-PCLIKHOPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.53, ALogP 1.9, HBA 8, HBD 2, PSA 116.81, QED 0.45
Compound (SMILES): C[C@H](Nc1nc(N[C@@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: KRSKURCJOGAEOS-QWRGUYRKSA-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): Cc1c(OCC(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: HZNWQHCHEHKLBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 535.55, ALogP 5.5, HBA 7, HBD 2, PSA 106.85, QED 0.27
Compound (SMILES): [N-]=[N+]=NCCOCCOc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1
InChIKey: GKXMESBXQIQUST-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 369.35, ALogP 4.3, HBA 5, HBD 0, PSA 97.43, QED 0.26
Compound (SMILES): COc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: HPJYVQZNZIAHDT-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 327.29, ALogP 2.85, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)c(F)c1
InChIKey: UFEGTTKLNBYQCG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 574.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.5, ALogP 2.93, HBA 5, HBD 0, PSA 67.65, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: RHJRMSRICKVSAN-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.91
Compound (SMILES): C#CCNc1ccccc1
InChIKey: IZKIWEYIOKPHLF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 131.18, ALogP 1.73, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1
InChIKey: MLBSWDQJORDIOB-AREMUKBSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in tryptophan fluorescence by microscale thermophoresis method
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 498.79, ALogP 6.61, HBA 3, HBD 2, PSA 62.32, QED 0.3
Compound (SMILES): Cc1ccccc1NCc1ccc(C(=O)Nc2nc(C(=O)O)cs2)cc1
InChIKey: JYVQGXXRLUFLMJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 4.01, HBA 5, HBD 3, PSA 91.32, QED 0.61
Compound (SMILES): CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1
InChIKey: PPANJQUMADIAMO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.56, ALogP 3.27, HBA 6, HBD 0, PSA 79.16, QED 0.47
Compound (SMILES): FC1(F)CC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: GIXRLAOMSYYYTD-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.32, ALogP 4.44, HBA 8, HBD 2, PSA 93.44, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2F)oc2c1cc(O)c1ccccc12
InChIKey: DJDPFANGJFITEF-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.35, ALogP 5.27, HBA 4, HBD 1, PSA 59.67, QED 0.51
Compound (SMILES): CCN1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: NQQOVGJHJIABGB-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.63, ALogP 4.03, HBA 4, HBD 2, PSA 37.54, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cn2cnc3c2C(=O)c2ccccc2C3=O)c1
InChIKey: TUFVCXVSAKTSMG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.32, ALogP 2.4, HBA 5, HBD 1, PSA 89.26, QED 0.62
Compound (SMILES): CCOC(=O)c1c(Cc2ccc(Cl)c(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DGMIWLMUKBONML-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 414.29, ALogP 6.1, HBA 3, HBD 2, PSA 62.32, QED 0.4
Compound (SMILES): Cc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: YAKLEALDEUYUIJ-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 438.46, ALogP 5.18, HBA 5, HBD 1, PSA 72.28, QED 0.48
Compound (SMILES): c1ccc(-c2ccc3nc(-c4ccccc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: GJBCFSMQUBYIJW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 4.5, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CSc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: WGYNWDHDGNNCSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 461.61, ALogP 5.73, HBA 5, HBD 1, PSA 46.09, QED 0.4
Compound (SMILES): COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)c(Cl)c(OC)c1OC
InChIKey: CQASBAXLJCMARD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.26, ALogP 3.7, HBA 6, HBD 2, PSA 88.46, QED 0.75
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: XODQQPSIEXRWMG-HNKWHGCMSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 595.55, ALogP 4.15, HBA 8, HBD 0, PSA 86.13, QED 0.37
Compound (SMILES): Cc1cc(C)c(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)c(C)c1
InChIKey: MGJXGPDJRJYRLC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.45, ALogP 5.29, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)cc1
InChIKey: QDQMVCIGHABPCL-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 239.28, ALogP 3.46, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(C)(CC#N)Nc1nc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: BFTBMPMZGISYIU-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.43, ALogP 5.31, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccn(S(=O)(=O)c3ccccc3)c12
InChIKey: FWCAJLCSQYDZCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 671.8, ALogP 4.67, HBA 11, HBD 2, PSA 173.3, QED 0.22
Compound (SMILES): O=c1cc(Sc2cccc(Cl)c2)[nH]c(=O)n1O
InChIKey: HAMCSLXJGSVTTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 270.7, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): Nc1ccc(F)c(-c2nc(Nc3cc(F)cc(F)c3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: JAYZPFRYKWCBQZ-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 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 451.4, ALogP 4.67, HBA 7, HBD 3, PSA 101.64, QED 0.48
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccc(F)cc2c2ccc(F)cc21)C1CCC1
InChIKey: SFWSHEAQNJMZKH-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 408.47, ALogP 3.25, HBA 4, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2ccccc2)n1
InChIKey: WUBYWMCSLYLAKN-QOAWAWRESA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 565.61, ALogP 2.74, HBA 6, HBD 4, PSA 144.75, QED 0.26
Compound (SMILES): Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: CZHJSHVWPOJSIU-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.52, ALogP 1.34, HBA 8, HBD 1, PSA 103.06, QED 0.67
Compound (SMILES): CCCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIKey: BBZBQWFAPYWGBB-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.68, ALogP 6.6, HBA 6, HBD 3, PSA 91.32, QED 0.22
Compound (SMILES): COc1ccc2c3c(ccc2c1)OCN(c1nc(-c2ccc(C(F)(F)F)cc2)cs1)C3
InChIKey: SHGFHMHIHQKNSO-UHFFFAOYSA-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 RNA-dependent DNA polymerase activity using poly(rA)/oligo(dT)16 as template/primer preincubated for 5 to 10 mins followed by template/primer addition and measured after 16 hrs by colorimetric assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 442.46, ALogP 6.35, HBA 5, HBD 0, PSA 34.59, QED 0.37
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(C(F)(F)F)c1
InChIKey: MPOMQJDIEXBTCQ-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.39, ALogP 5.26, HBA 4, HBD 1, PSA 52.32, QED 0.63
Compound (SMILES): O=C(NNc1nc2ccccc2n2cnnc12)NC1CCCCC1
InChIKey: DJHMVJXWELRRMG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.38, ALogP 2.24, HBA 6, HBD 3, PSA 96.24, QED 0.64
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(=O)(=O)N(C)C)c5ccccc45)cnn3c2)cc1
InChIKey: AGATUKQDPZUPQR-OYRHEFFESA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 540.69, ALogP 4.65, HBA 7, HBD 1, PSA 82.84, QED 0.35
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccc(O)cc2)c1
InChIKey: LIMCANYTDUODGS-BJMVGYQFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.32, ALogP 3.22, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WUKBGMQXKBDWJJ-ZMVGRULKSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 264.1 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.69, ALogP -0.63, HBA 8, HBD 5, PSA 196.87, QED 0.18
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3(c4ccc(Cl)cc4)CC3)cc2O)c1
InChIKey: SCXPFBUUVUZXDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.78, ALogP 3.4, HBA 5, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCN4CCOCC4)cc3)ncc2Cl)c1
InChIKey: DXOYGGHHHLZHJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 494.98, ALogP 4.45, HBA 8, HBD 3, PSA 100.64, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(CC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC(C)C)[C@@H](C)O)Cc1ccc(O)cc1)[C@@H](C)O
InChIKey: ORCMDRQKFMFBPG-BPHMEQMWSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Agonist activity at human VIPR2 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 1.166 nM (pChEMBL 8.930000305175781)
Descriptors: MW 3652.26
Compound (SMILES): Fc1ccccc1-c1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: QPFJYOBFDADWOP-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.25, ALogP 6.72, HBA 4, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Cl)[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1Cl
InChIKey: RWYFYZBVRJKTGX-YEGVEROJSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 523.46, ALogP 7.46, HBA 3, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): O=S(=O)(CC1CC1)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: SGEPPLUGFQKCQM-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 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 438.55, ALogP 3.99, HBA 5, HBD 1, PSA 75.68, QED 0.43
Compound (SMILES): CCCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: YSKBVHYEQHNEAB-ZZEHVWSGSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 347.36, ALogP -1.51, HBA 7, HBD 6, PSA 156.55, QED 0.27
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C4CCC4)C3)ncnn12
InChIKey: QTAZWBINUAWTOJ-IBGZPJMESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 524.55, ALogP 4.01, HBA 8, HBD 1, PSA 93.24, QED 0.42
Compound (SMILES): O=c1cc(Nc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
InChIKey: IISOAAZUCNGPJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.74, ALogP 2.84, HBA 5, HBD 3, PSA 87.12, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)NC3CCC3)ccc21
InChIKey: LWHFJQXYCJDIPD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.39, ALogP 2.29, HBA 4, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): Fc1cccc(F)c1Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: IWDRGPRCYVKETN-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 406.32, ALogP 4.08, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@@H]3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: KMPZVRCHAQPPRH-UGDMGKLASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.61, ALogP 7.37, HBA 4, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): C(=C/c1ccc(OCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: ZWMRQMMBBVUDPI-JGUILPGDSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 555.72, ALogP 9.18, HBA 1, HBD 0, PSA 9.23, QED 0.08
Compound (SMILES): O=c1ccc2ccc(OCCCCCCCCn3ccnc3)cc2o1
InChIKey: SNOMUMCZFKGSHZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase II (SINGLE PROTEIN), Streptococcus agalactiae serotype V (strain ATCC BAA-611 / 2603 V/R)
UniProt: Q8E1K8
Assay: Inhibition of Streptococcus agalactiae WB1445 FabK in presence of t-O-NAC and NADH up to 1 min by spectrophotometric analysis
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 340.42, ALogP 4.41, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): O=C(O)C[C@@H]1COc2cc(OCCCOc3cccc(Cl)c3)ccc21
InChIKey: KNTFJPOCGUBOIF-CYBMUJFWSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 362.81, ALogP 4.14, HBA 4, HBD 1, PSA 64.99, QED 0.71
Compound (SMILES): CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1
InChIKey: UNHDMYZCRLZPEZ-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 = 37590 nM (pChEMBL 4.420000076293945)
Descriptors: MW 441.53, ALogP 2.76, HBA 8, HBD 1, PSA 100.15, QED 0.55
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)ncc2F)c1
InChIKey: VLEYVUPQTBAACA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 80.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 448.5, ALogP 4.06, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/CC(=O)NC(C)(CO)CO)cc1
InChIKey: WZEKCKWDKGDCKF-SKTBJZJCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 547.67, ALogP 0.79, HBA 9, HBD 8, PSA 170.71, QED 0.21
Compound (SMILES): Cc1c(OCC(=O)N2CCOCC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: GMUQTOJABLIECV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 606.59, ALogP 3.7, HBA 9, HBD 2, PSA 136.39, QED 0.28
Compound (SMILES): Nc1nc2oc3ccc(N4CCOCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: JMNRDTAZQNMMIL-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 341.32, ALogP 1.46, HBA 7, HBD 2, PSA 118.89, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)cc1
InChIKey: SVRNWBRVAJUUOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human GST-tagged IDO1 (1 to 404 residues) using D-Tryptophan as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 597.4, ALogP 3.9, HBA 9, HBD 6, PSA 179.79, QED 0.04
Compound (SMILES): COc1cccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: YCKZXQWAUYNOTL-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)C#Cc2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
InChIKey: TXVXPRBIPVOGLB-ULJQFBJUSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 825.73
Compound (SMILES): Cc1ccnc(COc2ccc(C)nc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: KUVJIFPAOJEBMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.47, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): Cc1nc(C2CCN(C)CC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: QPIMFQFPRUMPDZ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 449.63, ALogP 3.87, HBA 8, HBD 2, PSA 69.21, QED 0.61
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3c(C)nn(Cc4ccccc4)c3C)ccc21
InChIKey: RMNOFKLQWYMGLV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 2.5, HBA 6, HBD 2, PSA 101.78, QED 0.46
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(NS(C)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIKey: OUDPTFHGSHXGMS-BGYRXZFFSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.67, ALogP 4.77, HBA 7, HBD 2, PSA 91.63, QED 0.34
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CN)c(C3CC3)cc12
InChIKey: STDIXQWCGHNIGY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.37, ALogP 3.33, HBA 4, HBD 2, PSA 81.15, QED 0.76
Compound (SMILES): CCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: SBWHZIDFKFKZCV-HIXSDJFHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.47, ALogP 6.22, HBA 4, HBD 3, PSA 73.05, QED 0.2
Compound (SMILES): Fc1ccc([C@H]2C[C@@H](Nc3nc(N[C@H]4C[C@@H](c5ccc(F)cc5)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: NMLSZZYWTRQLTB-MBEIMAIZSA-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 552.55, ALogP 6.95, HBA 6, HBD 2, PSA 75.62, QED 0.24
Compound (SMILES): Nc1cc(NC(=O)CN2CCCCC2)c2oc(-c3ccco3)nc2c1
InChIKey: ZQQALYHEAFXEON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 3.09, HBA 6, HBD 2, PSA 97.53, QED 0.71
Compound (SMILES): Nc1nc2oc3ccc(C4=CCCCC4)cc3c(=O)c2cc1-c1nn[nH]n1
InChIKey: MRXMSGWSWWMSMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.38, ALogP 3.06, HBA 7, HBD 2, PSA 123.58, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: LIQGWXWAFDWKDV-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 476, ALogP 3.08, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): Brc1cc2nc(-c3ccco3)c(-c3ccco3)nc2cc1Br
InChIKey: NMFYVWJKDKOWAS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 420.06, ALogP 5.67, HBA 4, HBD 0, PSA 52.06, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccccc2-c2ccc(NCCCN3CCCCC3)c(OCCN3CCCCC3)c2)CC1
InChIKey: CIIDMKJSFICQOJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 533.81, ALogP 5.25, HBA 6, HBD 1, PSA 34.22, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cc(Br)ccc1O
InChIKey: WETWGHJUUSNZBE-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 457.37, ALogP 6.17, HBA 5, HBD 2, PSA 62.22, QED 0.38
Compound (SMILES): CCCCCCOc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XWJPKLMBNGQZCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 548.78, ALogP 6.04, HBA 8, HBD 2, PSA 74.78, QED 0.21
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccc(C(F)(F)F)c3nccnc23)C1
InChIKey: PMMSLQKCMMBDQW-AXFHLTTASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 3.88, HBA 3, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(Cl)cc12
InChIKey: UTRTWKKPCQFYBN-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 442.26, ALogP 3.73, HBA 7, HBD 2, PSA 111.72, QED 0.59
Compound (SMILES): CN1CCc2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2C1
InChIKey: HTBJXITVMAAPGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 330.39, ALogP 2.52, HBA 4, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): CC1(C)CC(c2cc(-c3ccc(Cl)cc3)n(-c3ccncc3)n2)CC(C)(C)O1
InChIKey: RLOJTRFIORKSAL-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.93, ALogP 6.04, HBA 4, HBD 0, PSA 39.94, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3ccccc3Cl)c2c1
InChIKey: NORAACJUMFPUNV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 520.08, ALogP 4.85, HBA 8, HBD 1, PSA 73.56, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-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: RSBPNYYSWUJSOJ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 491.46, ALogP -2.17, HBA 11, HBD 7, PSA 216.36, QED 0.2
Compound (SMILES): Cn1c(-c2cc3c(s2)C(C(C)(C)C)NCC3)nc2c(C(N)=O)cc(F)cc21
InChIKey: CBUXQQBZBZGKII-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.5, ALogP 3.77, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cc(Cl)ccn3)c2c1
InChIKey: HDZOYYGAHQUPHF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.07, ALogP 4.25, HBA 9, HBD 1, PSA 86.45, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: NRYQOQVGXODULO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 552.08, ALogP 6.68, HBA 5, HBD 1, PSA 62.11, QED 0.26
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NN3C(=O)c4ccccc4C3=O)ccc2c1
InChIKey: LJXMYXRQNQFLRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.4, ALogP 3.28, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1
InChIKey: QSMFMYUUTUUQHN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 321.76, ALogP 3.03, HBA 4, HBD 2, PSA 70, QED 0.91