lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)c1
InChIKey: BFZRLBAXIMUFSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 435.25, ALogP 6.72, HBA 4, HBD 0, PSA 52.06, QED 0.32
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: ODBLPFGHFKRKHG-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 519.4, ALogP 6.1, HBA 7, HBD 2, PSA 88.51, QED 0.39
Compound (SMILES): O=C(COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: SAESZHBCOSRELJ-KGVSQERTSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.42, ALogP 4.41, HBA 5, HBD 1, PSA 81.7, QED 0.34
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(SC4CCCC4)o3)ccc2c1
InChIKey: BFNPSMLIEHPAQY-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 354.48, ALogP 5.42, HBA 5, HBD 0, PSA 48.15, QED 0.61
Compound (SMILES): COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
InChIKey: QODPGRHWJBWTJC-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.55, ALogP 3.92, HBA 7, HBD 2, PSA 106.2, QED 0.55
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(F)(F)F)cc2)n1-c1ccc(F)cc1
InChIKey: SJEIWUPZUDSSFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by [3H]dofetilide binding displacement assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 418.43, ALogP 5.44, HBA 3, HBD 0, PSA 17.4, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1
InChIKey: JRQGALQTHYTIML-YRNVUSSQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using rhodamine-EVNLDAEFK-quencher as substrate after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 3.47, HBA 6, HBD 1, PSA 88.85, QED 0.47
Compound (SMILES): CC1(c2ccc3ccccc3c2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O
InChIKey: SYACUACTNAGKMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.57, ALogP 2.66, HBA 6, HBD 2, PSA 99.91, QED 0.52
Compound (SMILES): O=C(NO)c1cnc(N2CCC(n3[se]c4ccccc4c3=O)CC2)nc1
InChIKey: XAPCKFRCFITBMA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.32
Compound (SMILES): CC(C)c1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: XHRMLKVEEUWNSZ-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 267.33, ALogP 4.28, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1
InChIKey: MTQRVSPHUXRAOA-XDHOZWIPSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 350.4, ALogP 4.07, HBA 4, HBD 2, PSA 79.56, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCCNC3)c1
InChIKey: ZWIRSHCHOOZOSK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.47, ALogP 4.57, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COc1ncccc1C1(N2CCN(c3cccnc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
InChIKey: IQJADMSRZMVXAU-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 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 617.69, ALogP 3.71, HBA 10, HBD 0, PSA 132.62, QED 0.28
Compound (SMILES): CC(C)C(=O)Nc1ccc(CCNC(CO)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: WCPQPSIWMRPYRB-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.49, ALogP 2.69, HBA 5, HBD 5, PSA 114.45, QED 0.39
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ccc3ccsc3c2)CC1
InChIKey: XVKUSGKUKLVLGP-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.61, ALogP 3.83, HBA 5, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(Br)c1
InChIKey: SAGPZJDZARMYKP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.13, ALogP 3.7, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(=O)OCc2ccccc2)s1
InChIKey: DLEUOKQREKDPRB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 501.61, ALogP 7.23, HBA 6, HBD 2, PSA 89.55, QED 0.26
Compound (SMILES): Cc1ccc(C23CC2C(=O)N(CCCCN2CCN(c4cccc5sccc45)CC2)C3=O)cc1
InChIKey: DWQCLXJTFOLDNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 473.64, ALogP 4.44, HBA 5, HBD 0, PSA 43.86, QED 0.38
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CC(Cc2ccc(F)cc2)C(=O)O3)cc(OCC)c1-c1ccc(F)cc1
InChIKey: MSASPJWEPCVWIL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.63, ALogP 6.57, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)nc1
InChIKey: DYFLXOXZQLDQFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 20951.3 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.57, ALogP 2.67, HBA 5, HBD 1, PSA 59.91, QED 0.74
Compound (SMILES): C[C@@H]1[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccccc1
InChIKey: YTYMZVODSIZDEM-VUCTXSBTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using beetle luciferin derived luminogenic substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by MAO-Glo assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 271.79, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): COC(=O)CCNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: KELFRTMXGNRFFX-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 410.4, ALogP 3.14, HBA 8, HBD 2, PSA 101.92, QED 0.64
Compound (SMILES): CN1CCCN(CCn2ncc3c(NC(=O)C(C)(C)C)ncnc32)CC1
InChIKey: QRVHOJORFYAEQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.48, ALogP 1.45, HBA 7, HBD 1, PSA 79.18, QED 0.89
Compound (SMILES): O=C(NOC1CCCC1)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: MLKXDJOAUBMWCM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.59, ALogP 3.83, HBA 7, HBD 2, PSA 115.21, QED 0.24
Compound (SMILES): CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIKey: RYAYYVTWKAOAJF-QISPRATLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 618.54, ALogP 3.96, HBA 6, HBD 4, PSA 135.44, QED 0.38
Compound (SMILES): c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)nc1
InChIKey: DVHZJSVERMNRTN-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 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 308.39, ALogP 2.37, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: OVVOBDWVNYSCRY-SNAWJCMRSA-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 544.08, ALogP 5.14, HBA 6, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NCc2ccccc2)c1
InChIKey: VCGBCYMMTUTXAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 378.6 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.36, ALogP 1.36, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): N#Cc1cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: LUJOXCPZQNCMMB-NSHDSACASA-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 451.36, ALogP 3.69, HBA 9, HBD 2, PSA 117.23, QED 0.56
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: DTFRDAWQNHNMEU-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 472.37, ALogP 5.57, HBA 6, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)cc1C
InChIKey: SWBCSOCJDZTDAY-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 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 443.57, ALogP 5.62, HBA 4, HBD 1, PSA 46.09, QED 0.53
Compound (SMILES): COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)c(Br)c(OC)c1OC
InChIKey: WBBASTWFPUFRTB-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 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 460.71, ALogP 3.81, HBA 6, HBD 2, PSA 88.46, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CCC(O)CC2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LHHQPGJYANLUAT-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 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 590.59, ALogP 4.06, HBA 8, HBD 3, PSA 138.16, QED 0.28
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)C4)nc(-n4ccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WFGLMCWPQJGAJJ-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 491.43, ALogP 4.37, HBA 9, HBD 2, PSA 117.23, QED 0.49
Compound (SMILES): CCOC(=O)Nc1oc2c(I)nccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: ICEKCCODTUNTDT-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 547.71, ALogP 6.09, HBA 6, HBD 1, PSA 93.9, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NNC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: INKRRADDPLEFMU-KPRZCBBESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Reversible competitive inhibition of human cathepsin S using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity at pH 5.5 preincubated for 30 mins followed by substrate addition
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1592.82
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cc(OC)c3c2)c1F
InChIKey: HZCCFAWVHOVGCF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 424.43, ALogP 3.25, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CC3)nc(NCC3CC3)n2)n1
InChIKey: KNDBYTOOVAJFRN-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 364.38, ALogP 3.6, HBA 6, HBD 2, PSA 75.62, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: CXPHUBRUHJPONW-OUTQVYPCSA-O
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 918.06, ALogP 1.3, HBA 10, HBD 8, PSA 261.61, QED 0.06
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2CC[C@@H]3CCCC[C@H]32)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: JYXCKAIQVAWACN-ABYGYWHVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 597.79, ALogP 6.09, HBA 7, HBD 1, PSA 97.02, QED 0.23
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: KRRGQOLFPZXUTH-QFIPXVFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 652.64, ALogP 6.22, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)C1CC2CCC1O2
InChIKey: RVDCKDJNMWAMFC-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 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.53, ALogP 2.74, HBA 5, HBD 1, PSA 71.77, QED 0.67
Compound (SMILES): N#CCCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LERBGBSAPDNGRK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 channel expressed in yeast after 46 to 48 hrs by yeast growth restoration assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 340.86, ALogP 3.51, HBA 4, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PGHLIJXAFOBIIC-FKWFRFQNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells after 3 mins by cAMP assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 620.73, ALogP 2.23, HBA 5, HBD 5, PSA 166.49, QED 0.19
Compound (SMILES): CS(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: UEKZKIXGZBZNSD-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 368.42, ALogP 1.73, HBA 6, HBD 3, PSA 123.56, QED 0.48
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc(CC2CCC2)c1
InChIKey: BZXYCDXZZHXQCW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 4.5, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2Cl)[C@H](C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1Cl
InChIKey: RMLFIFADRKFDBU-KRCBVYEFSA-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 543.45, ALogP 7.55, HBA 3, HBD 1, PSA 63.6, QED 0.26
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: UREVHUMURSAMHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at recombinant human 5-HT2B receptor expressed in CHOK1 cells assessed as inhibition of serotonin-induced calcium flux preincubated for 60 mins at 37 degC followed by incubation at room temperature for 15 mins and subsequent addition of serotonin and measured for 100 secs in presence of human serum albumin by fluorescence assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 451.57, ALogP 5.05, HBA 2, HBD 2, PSA 65.2, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2OC)oc2ccc(O)cc12
InChIKey: PYZHPBAVFIBPMF-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 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 312.32, ALogP 3.99, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): CC(=O)N1CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: PVZIUYNREPTYEJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.49, ALogP 4.37, HBA 7, HBD 2, PSA 95.93, QED 0.59
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c(N)c4)cnn3c2)cc1
InChIKey: LWQXFEYRVFFWHU-IYBDPMFKSA-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 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.59, ALogP 2.48, HBA 8, HBD 3, PSA 131.64, QED 0.38
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC(F)(F)F)[C@H]1c1ccccc1
InChIKey: LSOJRKBCGMIWKK-QAETUUGQSA-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 378.35, ALogP 3.99, HBA 3, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): CNc1nc(-c2cc(N[C@H]3CC[C@H](NCCOC)CC3)ncc2Cl)cs1
InChIKey: WDZDHJIXTOWTIN-JOCQHMNTSA-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 = 101 nM (pChEMBL 7)
Descriptors: MW 395.96, ALogP 3.86, HBA 7, HBD 3, PSA 71.1, QED 0.59
Compound (SMILES): CN1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: FKUYTXAMGGWNHC-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 443.42, ALogP 3.67, HBA 7, HBD 2, PSA 78.86, QED 0.68
Compound (SMILES): COCC(=O)NCC1CCc2ccc3ccc(OC)cc3c21
InChIKey: QCENXOASTJWJCD-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 299.37, ALogP 2.64, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(CCCCOc1cccc(Br)c1)NC1CCSC1=O
InChIKey: YXDQNVZRRGTPNR-UHFFFAOYSA-N
Target: HTH-type quorum-sensing regulator RhlR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P54292
Assay: Inhibition of Pseudomonas aeruginosa GFP-fused RhlR expressed in Escherichia coli BL21-Gold (DE3) co-expressing rhlA promoter by beta-galactosidase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.28, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): N#CN[C@H]1CCc2ccc(-c3ncnc4[nH]cc(-c5cccc(CO)c5)c34)cc21
InChIKey: INXMROPBPUKGSQ-FQEVSTJZSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 381.44, ALogP 3.84, HBA 5, HBD 3, PSA 97.62, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Br)cc(-c2ccsc2C(=O)c2ccccc2Cl)c1
InChIKey: DATNOEKWAMTIHN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 435.77, ALogP 6.85, HBA 3, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): C=C(C)c1cc2c(=O)c3cc(C(=O)O)c(N)nc3oc2cc1F
InChIKey: YOPPJXMZCJKJEA-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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.27, ALogP 2.79, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCc4cc(F)ccc43)cn2)c1
InChIKey: HFKOFUFQGTVMPB-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 366.4, ALogP 3.24, HBA 5, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(C(C)(C)C)c1O
InChIKey: HTVDGYVAZPIPJH-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.7, ALogP 6.33, HBA 5, HBD 2, PSA 95.71, QED 0.24
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1N(C)C)NC(=O)C(C)(C)O2
InChIKey: LZSCCHPEIMZSOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.37, ALogP 3.43, HBA 6, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCOCC4)cc3OC)ncc2Cl)c1
InChIKey: UCZBTCQODVEZNI-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.98, ALogP 4.58, HBA 8, HBD 3, PSA 100.64, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OVGBUCJDCKVUKE-LWDBPSPESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 4045.42
Compound (SMILES): O=C(NO)c1ccc(CNc2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1
InChIKey: ANQYWXYZGCTWCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.46, ALogP 5.11, HBA 4, HBD 4, PSA 90.04, QED 0.24
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCc2cccnc2)cc1
InChIKey: KJYDOPDTMZLEFV-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 202.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 224.31, ALogP 2.73, HBA 2, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): C[C@@H](CC(=O)O)CC(=O)c1c([C@H](O)CCCCCc2ccccc2)n(C)c2ccc(Cl)cc12
InChIKey: YWWVWEXIBTVPMV-WZONZLPQSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Antagonist activity at OXE receptor in human neutrophils assessed as inhibition of 5-oxo-ETE-induced calcium mobilization incubated for 2 mins followed by 5-oxo-ETE addition measured after 1 min by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 470.01, ALogP 6.35, HBA 4, HBD 2, PSA 79.53, QED 0.24
Compound (SMILES): CCCCNC(=S)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: MTAPMIGEOLWNRR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 375.55, ALogP 2.79, HBA 6, HBD 2, PSA 70.9, QED 0.57
Compound (SMILES): Cc1cc(OCCCCN2CCN(c3ccccc3C#N)CC2)c2c(C)cc(=O)oc2c1
InChIKey: XNBPTRUHXCCIDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 431.54, ALogP 4.26, HBA 6, HBD 0, PSA 69.71, QED 0.41
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(CNC(=O)c3cc(CN=[N+]=[N-])cc(N=[N+]=[N-])c3)ccc21
InChIKey: DJXJRVLKVYXYOH-NDEPHWFRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]-RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by gamma counting method
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 528.59, ALogP 6.62, HBA 5, HBD 1, PSA 139.09, QED 0.17
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)N4CCCCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MWVQCUIEQQQFTQ-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 465.92, ALogP 5.63, HBA 6, HBD 2, PSA 97.28, QED 0.4
Compound (SMILES): N#C/C(C(=O)O)=C1/SCC(=O)N1c1ccccc1F
InChIKey: QPCYJJQFUPTEAQ-XFFZJAGNSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.26, ALogP 1.73, HBA 4, HBD 1, PSA 81.4, QED 0.66
Compound (SMILES): Cn1c(COc2cc3c(s2)CCC(C(C)(C)C)C3)nnc1SCCC(=O)O
InChIKey: KUKJPKZWBNVETG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 409.58, ALogP 4.17, HBA 7, HBD 1, PSA 77.24, QED 0.69
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IXCFIOBPQJQGFM-ZMVGRULKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 561.61, ALogP 1.54, HBA 5, HBD 4, PSA 133.63, QED 0.33
Compound (SMILES): Nc1nc2oc3ccc(/C=C/C4CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: FJTZYRWIDJILFS-ONEGZZNKSA-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 322.32, ALogP 3.04, HBA 5, HBD 2, PSA 106.42, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCC2CC(F)(F)C2)c1
InChIKey: RPTWQPJAAAJOAS-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 309.27, ALogP 2.39, HBA 5, HBD 1, PSA 77.24, QED 0.92
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SYUNNLOQMHJWDY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.53, ALogP 5.18, HBA 5, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): O=c1cc(-c2ccccc2I)oc2ccc3ccccc3c12
InChIKey: LHEQRUQXBVZZKH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.2, ALogP 5.22, HBA 2, HBD 0, PSA 30.21, QED 0.33
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C)o3)N2C1=O
InChIKey: QFMUYNLRTWIZJM-MAUKXSAKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 349.39, ALogP 3.37, HBA 3, HBD 1, PSA 69.55, QED 0.72
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N4CCCCS4(=O)=O)cn23)CC1
InChIKey: MUISQLCXFNMDOQ-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 536.49, ALogP 3.9, HBA 6, HBD 0, PSA 78.23, QED 0.51
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3C4COCC3C4)nc(N3C4COCC3C4)n2)cn1
InChIKey: JHXHDERKRXRTTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.42, ALogP 1.41, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): Cn1c(=O)[nH]c2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
InChIKey: YASXIBKHWUEKGC-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 309.35, ALogP 0.06, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): COc1cccc2c1C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: GXHWXOVAFMKAQV-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 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cc(O)c(Cl)c(C)c1C=O
InChIKey: VFTLBQKNCYOYPS-MDWZMJQESA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.83, ALogP 5.24, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-c3csc(C(F)(F)F)n3)n2)C1
InChIKey: PFVOIDGYPOBGID-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 442.36, ALogP 4.43, HBA 7, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC3=O)[C@@H](C)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ULONWJNFAHJILQ-QTBYCLKRSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of high frequency stimulation-induced Cav2.2 (unknown origin) expressed in HEK293 cells at -80 mV holding membrane potential by automated patch clamp assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 2639.19
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc21)c1ccc(F)c(F)c1
InChIKey: VUFAWHKXCZAYSZ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.3, ALogP 5.43, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2)CC1
InChIKey: UNJREHFGBXASQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 531.66, ALogP 4.42, HBA 8, HBD 4, PSA 122.72, QED 0.15