lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: RCHZOTBRQPLPQX-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 463.59, ALogP 2.87, HBA 9, HBD 1, PSA 78.88, QED 0.59
Compound (SMILES): CC1CCC(c2ccc3oc4nc(N)c(C(=O)O)cc4c(=O)c3c2)CC1
InChIKey: MTUANDHWSWYLTD-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 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.39, ALogP 3.92, HBA 5, HBD 2, PSA 106.42, QED 0.68
Compound (SMILES): O=C(O)c1cc(C(F)F)cs1
InChIKey: YEMALJIZOAQDHT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 178.16, ALogP 2.38, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(Cc3ccc(-c4ccccc4)cc3)C2)c1
InChIKey: ONWSLHNXFWHTPI-HSZRJFAPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as inhibition of pUC19 supercoiling after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.53, ALogP 3.78, HBA 4, HBD 1, PSA 73.2, QED 0.66
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: LYJYFPJCEDSGHY-IYARVYRRSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.08, ALogP 4.66, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ccccc2COc2cccc(C(F)(F)F)c2)cc1F
InChIKey: PJMBAGIEJSKTII-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1beta-stimulated human A549 cell microsomes using PGH2 as substrate assessed as reduction in PGE2 production preincubated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 436.32, ALogP 5.91, HBA 5, HBD 0, PSA 95.51, QED 0.27
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCCCC)C(=C)[C@@H]3C[C@H]12
InChIKey: ZUQXFXIDHCTHOV-ZJQTUCFNSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.52, ALogP 5.12, HBA 4, HBD 0, PSA 52.6, QED 0.27
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: PSLLZTXYWXRKSG-XIEYBQDHSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 65800 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.39, ALogP 4.15, HBA 3, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: RHCDZLRZYCRNDX-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 490.43, ALogP 5.54, HBA 6, HBD 2, PSA 75.62, QED 0.54
Compound (SMILES): Cn1c(=O)n(CC(=O)c2ccncc2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: IMASPFRSKGCTIB-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.47, ALogP 0.81, HBA 8, HBD 1, PSA 120.13, QED 0.58
Compound (SMILES): CN(C)c1ccnc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1
InChIKey: BMCUQYKSQLZUHS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 364.41, ALogP 1.28, HBA 8, HBD 2, PSA 114.85, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C(OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: UAKBVCKJPUWULC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.46, ALogP 5.16, HBA 4, HBD 1, PSA 68.65, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1
InChIKey: AIMAKJWWMAFNJH-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 399.49, ALogP 4.51, HBA 5, HBD 0, PSA 39, QED 0.5
Compound (SMILES): Clc1ccc(-c2nc3ccc(-c4ncon4)cn3c2CN2CCn3ncnc3C2)c(Cl)c1
InChIKey: MFTNCMHUMNPULS-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 467.32, ALogP 3.97, HBA 9, HBD 0, PSA 90.17, QED 0.4
Compound (SMILES): Cc1cc(C#Cc2cccnc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: XNNQDLOBHSMJCJ-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 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 624.79, ALogP 5.62, HBA 9, HBD 2, PSA 123.33, QED 0.22
Compound (SMILES): Cc1cc2nc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(C)c(C)cc6o5)cc4)cc3)oc2cc1C
InChIKey: YWQHDWIVGQBHOP-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.57, ALogP 8.18, HBA 5, HBD 2, PSA 93.19, QED 0.25
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OCc4ccc(C(F)(F)F)cc4)c(OC)c3)coc2c1
InChIKey: GVPUUCMDVZFUHY-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 3477 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.44, ALogP 6.08, HBA 6, HBD 0, PSA 67.13, QED 0.32
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(C2CC2)c1
InChIKey: PLUTUNGOEFOMKE-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 265.32, ALogP 4.03, HBA 4, HBD 2, PSA 64.08, QED 0.75
Compound (SMILES): Cc1cc(=O)c(O)c(Cc2ccc(OCc3ccccc3)cc2)o1
InChIKey: MVKLETZOXYFDAY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged recombinant human IDH1 R132H mutant expressed in Escherichia coli Rosetta (DE3) preincubated for 30 mins followed by NADPH/alpha-KG addition and measured after 1 hr
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.36, ALogP 3.82, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-n2nc(C3CC3)cc2O)c1
InChIKey: WEZPYYZPYXGXHK-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 245.24, ALogP 1.55, HBA 5, HBD 2, PSA 88.24, QED 0.86
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCN)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: INDGWLGCZCKEJP-UIDTYADTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 428.53, ALogP -0.06, HBA 6, HBD 7, PSA 192.65, QED 0.14
Compound (SMILES): O=C1c2ccccc2C(=O)c2sc(-c3cscn3)nc21
InChIKey: RWBMXRZKRYCMKJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 298.35, ALogP 3.04, HBA 6, HBD 0, PSA 59.92, QED 0.54
Compound (SMILES): NC(=[Se])c1ccc(S(N)(=O)=O)cc1
InChIKey: CZIIHSLWIYNAMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.18
Compound (SMILES): CCNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: PAEFRKXGUAROEW-KGLIPLIRSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.6, ALogP 2.72, HBA 9, HBD 2, PSA 122.33, QED 0.56
Compound (SMILES): COc1cccc(C2=C(O)C(=O)c3ccccc3C2=O)c1
InChIKey: QMWKUYVXOYJEBY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 280.28, ALogP 3.04, HBA 4, HBD 1, PSA 63.6, QED 0.92
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc3c(c2)OCCO3)c1C(OC(C)(C)C)C(=O)O
InChIKey: YRWZNNYUCITTEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.47, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.66
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(N)n2)n1)C1CC1
InChIKey: PRARPIBZHWEZPY-GHMZBOCLSA-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 339.45, ALogP 2.94, HBA 7, HBD 3, PSA 101.64, QED 0.71
Compound (SMILES): CCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: NTXCSBXLYQAHFO-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.4, ALogP 0.55, HBA 6, HBD 1, PSA 90.17, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4C)CC3)c2cc1OC
InChIKey: RJDFTUPQEQEWOM-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 490.65, ALogP 3.78, HBA 8, HBD 1, PSA 65.99, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)ccc1Cl
InChIKey: XZKURWCDHCLIRB-OWOJBTEDSA-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 using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 598.51, ALogP 5.83, HBA 7, HBD 0, PSA 101.58, QED 0.14
Compound (SMILES): FC1(F)CC2(CC(Nc3nc(Nc4ccnc(C(F)(F)F)c4)nc(-c4cncc(C(F)(F)F)n4)n3)C2)C1
InChIKey: UQNYKCNMQIBEFQ-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.4, ALogP 5.49, HBA 8, HBD 2, PSA 101.4, QED 0.42
Compound (SMILES): N#Cc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: NTKHRYLRDAXKRH-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 479.39, ALogP 5.31, HBA 7, HBD 2, PSA 99.41, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: YXKRBFIZRCEMLB-FLFQWRMESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 441.97, ALogP 4.74, HBA 5, HBD 1, PSA 77.45, QED 0.5
Compound (SMILES): COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIKey: LHPFRDAGGDMRMZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate incubated for 10 mins followed by substrate addition measured after 10 mins by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 388.49, ALogP 3.9, HBA 6, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: FXDROENCOYNWHS-LNVKXUELSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by Lineweaver-Burk plot analysis
Measurement: Ki = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 407.52, ALogP 4.09, HBA 5, HBD 1, PSA 77.45, QED 0.55
Compound (SMILES): CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1=O
InChIKey: LOBRWGREUNHVOZ-UHFFFAOYSA-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 366.44, ALogP 1.44, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): FC(F)c1cncc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: NNVCNVORYXXOAM-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 475.44, ALogP 5.25, HBA 7, HBD 2, PSA 88.51, QED 0.55
Compound (SMILES): CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1
InChIKey: RMTFRGFLVHAYCI-TZHYSIJRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-DBD fused human PPARgamma ligand binding domain expressed in UAS-bla HEL 293H cells preincubated for 16 hrs followed by FRET substrate addition and measured after 2 hrs by TR-FRET assay
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 372.45, ALogP 2.65, HBA 6, HBD 2, PSA 88.52, QED 0.78
Compound (SMILES): CCOc1ncccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIKey: JBZOORZGPVOAMS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 640.72, ALogP 3.57, HBA 11, HBD 0, PSA 138.19, QED 0.27
Compound (SMILES): COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F
InChIKey: CQZIPTUTHCRGDV-XDHUDOTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate/NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 491.55, ALogP 2.86, HBA 8, HBD 2, PSA 118.23, QED 0.58
Compound (SMILES): CCOC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccccc3)nc1-2
InChIKey: OPUYYVDBFJRZHZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.45, ALogP 3.63, HBA 7, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCO3)c(F)c1.Cl
InChIKey: GFVRELLHLRAEPF-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 343.4, ALogP 3.75, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CCN1
InChIKey: MUDOQBNBPUOSLT-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 416.91, ALogP 4.25, HBA 4, HBD 1, PSA 49.64, QED 0.54
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)COC4)c3)cc12
InChIKey: SGUMZXPPRZBFJY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 620.56, ALogP 5.08, HBA 8, HBD 3, PSA 131.27, QED 0.2
Compound (SMILES): COCCCS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: FFLZLJOHSUNEAH-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 = 2861 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.56, ALogP 3.62, HBA 6, HBD 1, PSA 84.91, QED 0.35
Compound (SMILES): O=C(O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GFBYPYUSXALYJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 529.62, ALogP 5.17, HBA 8, HBD 3, PSA 126.33, QED 0.25
Compound (SMILES): COc1ccc(N(CCCCN2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)c2ccc(OC)cc2)cc1
InChIKey: DYLSSJRMONSQGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 563.06, ALogP 7.28, HBA 5, HBD 1, PSA 45.17, QED 0.26
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(=O)N(C)C
InChIKey: GFSAAPLIWHCOTJ-GHMZBOCLSA-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 423.44, ALogP 3.05, HBA 7, HBD 2, PSA 95.93, QED 0.71
Compound (SMILES): COc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cn1
InChIKey: RROPYJPWANRURB-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 = 38293 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.42, ALogP 2.38, HBA 7, HBD 0, PSA 68.96, QED 0.71
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3cscn3)nc21
InChIKey: TYUCXCJOXMYOTN-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 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 281.3, ALogP 2.31, HBA 5, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): FC(F)(F)Sc1ccc(NCc2ccccc2)cc1
InChIKey: NPAORROXZMAKEM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: P23471
Assay: Inhibition of human recombinant PTPRZ1 using pNPP as substrate by fluorescence spectrometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.32, ALogP 4.91, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC(C)Nc1nc(NC(C)C)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: WDSFOQJWJKBMPM-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 340.35, ALogP 3.59, HBA 6, HBD 2, PSA 75.62, QED 0.87
Compound (SMILES): Cc1cc(Cn2c(=O)n(Cc3nnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: NEBXSPXALDDNCB-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 515.62, ALogP 1.29, HBA 11, HBD 1, PSA 133.77, QED 0.39
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Br)cc2F)[nH]c2c1cc(O)c1ccccc12
InChIKey: DKBKILFGOBVVSU-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.26, ALogP 5.77, HBA 3, HBD 2, PSA 62.32, QED 0.41
Compound (SMILES): Fc1cc(F)c(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1F
InChIKey: MRBFFDHADFWESD-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 438.33, ALogP 4.41, HBA 5, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccncc2)S1
InChIKey: YSVMCOKTUYMRHA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 59900 nM (pChEMBL 4.21999979019165)
Descriptors: MW 278.34, ALogP 1.26, HBA 5, HBD 1, PSA 74.66, QED 0.84
Compound (SMILES): O=C(Nc1nc(CO)c(C(=O)O)s1)c1ccc(CNc2ccccc2C(F)(F)F)cc1
InChIKey: RNLAXHUEWLFUBY-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 451.43, ALogP 4.22, HBA 6, HBD 4, PSA 111.55, QED 0.43
Compound (SMILES): Cc1ccnc(COc2ccc(C#N)cc2-c2ccc3c(c2)CCNCC3)c1
InChIKey: ZDSYONDWGBGPTQ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 369.47, ALogP 4.2, HBA 4, HBD 1, PSA 57.94, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: LSWSVTZDXOWJSB-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 507.04, ALogP 6.28, HBA 4, HBD 0, PSA 40.85, QED 0.28
Compound (SMILES): Cc1oc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1C(=O)O
InChIKey: OFGZPVYGAPRKLT-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 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.82, ALogP 5.34, HBA 6, HBD 2, PSA 97.48, QED 0.43
Compound (SMILES): Cc1ccc(Nc2c(N)oc3cnccc23)c(C)c1
InChIKey: KFENMGUQUZZDFY-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 253.31, ALogP 3.77, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)N(C)C1CCN(C2CCc3cc(-c4cc(C)ncn4)ccc32)CC1)c1ccc(C#CC2CC2)c(Cl)c1Cl
InChIKey: WAKVEHCFMGIOLJ-TZYYSAMKSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 616.64, ALogP 7.76, HBA 4, HBD 1, PSA 61.36, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: QPWCVXSHMUHRKE-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 = 31.82 nM (pChEMBL 7.5)
Descriptors: MW 705.76, ALogP 7.77, HBA 9, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): C#CCCCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: DPBRZDNXFKKHQW-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 304.35, ALogP 3.38, HBA 3, HBD 1, PSA 54.98, QED 0.58
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N)C(C)C
InChIKey: PRKRCMZHFKTMTR-ZDUAJTHTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1006.35
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C(C)(CC)C(C)=N5)n3)nc2)CC1
InChIKey: ZAJRLIWINRGNKY-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 473.6, ALogP 5.34, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): Nc1ccc(C(=O)c2ccccc2Cl)c(-c2cccc(C(F)(F)F)c2)c1
InChIKey: QVMQHDGGAVIKDQ-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 375.78, ALogP 5.84, HBA 2, HBD 1, PSA 43.09, QED 0.46
Compound (SMILES): CC(C)c1cc(C(C)C)c(NC(=O)CN2CCN(CCSc3nc4ccccc4s3)CC2)c(C(C)C)c1
InChIKey: JKQZJQDZZDUFTA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 538.83, ALogP 7.01, HBA 6, HBD 1, PSA 48.47, QED 0.28
Compound (SMILES): CC[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WYUOUULDYNFUOE-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 654.65, ALogP 6.47, HBA 5, HBD 2, PSA 115.22, QED 0.15
Compound (SMILES): C[C@@H](Nc1nc(NC(C(F)(F)F)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: VTJODCQTJUKOPV-RXMQYKEDSA-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 468.71, ALogP 4.85, HBA 6, HBD 2, PSA 75.62, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIKey: DJEXENNUHMGVHT-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 = 282.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.44, ALogP 5, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): C#CCNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: NAAKTSUJFNNEGV-SNVBAGLBSA-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 362.36, ALogP 3.21, HBA 6, HBD 2, PSA 75.62, QED 0.77
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1ccnn1C
InChIKey: PUYDWKVPKVVVFY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human dopamine D1 receptor expressed in HEK293T cells assessed as induction of cAMP levels after 30 mins by HTRF assay
Measurement: EC50 = 1232 nM (pChEMBL 5.909999847412109)
Descriptors: MW 305.34, ALogP 4.33, HBA 5, HBD 0, PSA 53.08, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCc4cc(F)ccc43)cn2)c1
InChIKey: VBYNYZPZKXJUEM-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 352.37, ALogP 2.85, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): Cc1cc(-c2nnn[nH]2)ccc1-c1ccc(-n2ccnc2)cn1
InChIKey: ZTLHQSDNQMDBTI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 303.33, ALogP 2.42, HBA 6, HBD 1, PSA 85.17, QED 0.63
Compound (SMILES): CCN(CC)CCOC(=O)/C=C/c1ccc2oc(C(=O)Nc3ccc(OC)cc3)cc(=O)c2c1
InChIKey: PRWQMSVROFPTIC-NTUHNPAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 464.52, ALogP 3.95, HBA 7, HBD 1, PSA 98.08, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LAGYTFPAISIXPZ-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 677.21, ALogP 2.21, HBA 6, HBD 7, PSA 203.96, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: XHTDRZZOONVXGZ-ORIPQNMZSA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.64, ALogP 8.42, HBA 4, HBD 3, PSA 73.05, QED 0.11
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(C(F)(F)F)c1
InChIKey: ZQARVLMZLATKQJ-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 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.22, ALogP 2.99, HBA 2, HBD 2, PSA 54.7, QED 0.81
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: TZKFRDJJAGMBLQ-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 478.42, ALogP 5.54, HBA 6, HBD 2, PSA 75.62, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)c1
InChIKey: KHRIHMMGXZXSCD-LFYBBSHMSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 443.46, ALogP 4.28, HBA 6, HBD 1, PSA 90.93, QED 0.32
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(C2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: LCGPTLVHGJYCAG-YBQSVFPOSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 408.46, ALogP 4.16, HBA 4, HBD 1, PSA 76.13, QED 0.52
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(I)cc21
InChIKey: GJFPUGMZRCQXTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 366.15, ALogP 3.7, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): C#Cc1cccc2c(OC(=O)[C@H]3[C@@H](c4ccccc4)[C@H](C(=O)O)[C@@H]3c3ccccc3)cccc12
InChIKey: FUPGSWJNOVXUBI-LJWNLINESA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: High Throughput Fluorescence Displacement Assay : FABP5 was purified and delipidated as described previously (Kaczocha, M. et al. 2012). FABP5 (30 μg), NBD-stearate (1 μM), and a competitor test compound were incubated in 30 mM Tris-HCl, 100 mM NaCl buffer (pH 7.6). Competitors included arachidonic acid, BMS309403, 48 test compounds from ChemDiv library, Compound 26 and Compound 49. The initial assay was run with buffer (30 mM Tris-HCl buffer), negative controls (buffer and NBD-stearate), positive controls (buffer, NBD-stearate, FABP5), and experimental wells with a variable test compound added (arachidonic acid or one of the 48 test compounds) at 10 μM. Test compounds that produced high inhibition and proved statistically significant were then added to the fluorescent assay at 10 μM and tested in triplicate to verify their success. The most effective test compound and BMS309403 were measured in increasing concentrations (0.01-50 μM), as were the Compound 26 and γ-truxillic acid 1-naphthyl ester, which were discovered following the test. The fluorescent assays were tested in the wells of Microtest 96-well Assay Plates, Optilux (BD Biosciences, Franklin Lakes, N.J.) and loss of fluorescence intensity was measured with a FLUOstar OPTIMA spectrofluorometer set to excitation and emission wavelengths of 460 nm and 544 nm, respectively. For the most effective test compounds, IC50 values were calculated with GraphPad Prism. GraphPad Prism was also used to determine the Ki of these select competitors from the equation Ki=IC50/(1+([NBD-stearate]/Kd)).
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 446.5, ALogP 5.62, HBA 3, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCCCC4)n3)c(Cl)cn2)CC1
InChIKey: WWSAPTVQKRZWPT-WGSAOQKQSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 478.11, ALogP 5.81, HBA 7, HBD 3, PSA 71.1, QED 0.37
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(/C=C/c3ccccn3)cc2)ccn1
InChIKey: TWACWLUWRMKSAI-VMPITWQZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu,Tyr) as substrate measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 331.38, ALogP 3.8, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNC(C)=O)CC3
InChIKey: VABVTFAPCKMYHN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 269.34, ALogP 3.01, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): c1cc(-c2cc3ccccc3[nH]2)cc(N2CCC(NCCN3CCNCC3)CC2)c1
InChIKey: ROYDKMJOULOBOW-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 403.57, ALogP 3.3, HBA 4, HBD 3, PSA 46.33, QED 0.59
Compound (SMILES): CC(=S)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1S
InChIKey: BTAPKHIQWNNEBT-KJWHEZOQSA-N
Target: Peptidoglycan-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
UniProt: Q8DP63
Assay: Partial mixed inhibition of Streptococcus pneumoniae apo-Pgda using N,N',N\"-triacetyl chitotriose as substrate in presence of ZnCl2 by fluorescamine assay deacetylase assay based Dixon plot analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 343.47, ALogP 0.89, HBA 6, HBD 4, PSA 70.95, QED 0.47