lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(O)(CN1CCCN(C2CCCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: JQTUYEHJHHKRMO-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 = 6786 nM (pChEMBL 5.170000076293945)
Descriptors: MW 491.6, ALogP 4.41, HBA 4, HBD 1, PSA 65.78, QED 0.58
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(S(=O)(=O)c4ccc5c(c4)OCO5)CC3)nc2c1
InChIKey: AUALRTRUSUBTSE-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 399.47, ALogP 3.17, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: FQOVWGJWJAOWBO-AWEZNQCLSA-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 502.45, ALogP 5.25, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F
InChIKey: VKZQOAUIZVISCN-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.55, ALogP 2.94, HBA 8, HBD 2, PSA 118.23, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: YDYJUTFKUVBDJX-BBCXDUDGSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at human GLP2 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 3577.96
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
InChIKey: BCMLBMIEKQMGLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 642.7, ALogP 6.37, HBA 6, HBD 3, PSA 118.53, QED 0.21
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3nc(-c4ccccc4)ns3)n2)CC1
InChIKey: VEBDQVKKCIRACB-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 507.56, ALogP 6.04, HBA 8, HBD 2, PSA 88.51, QED 0.39
Compound (SMILES): CCCCCCCC(O)CCCC(=O)[O-].[Na+]
InChIKey: JXKITCMSFKBCAI-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human GPR84 expressed in CHO cell membranes assessed as induction of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.55
Compound (SMILES): CNc1ncc(C(=O)NC(c2ccccc2)c2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: UHDZPXOSQNQCSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 424.46, ALogP 3.95, HBA 7, HBD 2, PSA 97.35, QED 0.43
Compound (SMILES): Clc1cc(Cl)cc(-n2cnc(-c3cc4[nH]nnc4cn3)c2)c1
InChIKey: PXBUOEOSFSTIDA-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 331.17, ALogP 3.51, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Cc1c(OCCCO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: ATDGFMRMQVJESN-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 537.52, ALogP 4.23, HBA 8, HBD 3, PSA 127.08, QED 0.2
Compound (SMILES): C/N=C(\NC)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZRXPHDCVRQCSFH-ZZTWKDBPSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 858.01, ALogP -2.34, HBA 10, HBD 11, PSA 300.36, QED 0.02
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F
InChIKey: YUWQHDRJGVCDOY-CJAUYULYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Binding affinity to recombinant human Nav1.7 after 18 hrs by radioligand binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.46, ALogP 5.94, HBA 4, HBD 1, PSA 70.08, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIKey: XXMBVLLXIHXZOP-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 409.35, ALogP 3.26, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccc2c(c1)OCCO2.Cl
InChIKey: QUQFEGXPXCAUAC-CVDVRWGVSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 3.51, HBA 5, HBD 0, PSA 64.84, QED 0.59
Compound (SMILES): Cl.O=C(CCN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: BPXRSSNEYQCGOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 295.38, ALogP 3.26, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1oc([C@H]2NC[C@@H](O)[C@H]2O)cc1C(=O)NCc1cn(CCCCCCCCCCCCn2cc(CNC(=O)c3cc([C@H]4NC[C@@H](O)[C@H]4O)oc3C)nn2)nn1
InChIKey: WUQNNNYTAMFJGA-XBDYLYHZSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Competitive inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 780.93, ALogP 1.87, HBA 16, HBD 8, PSA 250.88, QED 0.06
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4cc(-c5ccc(Br)cc5)c(C#N)c(=N)[nH]4)cc3)c2cc1OC
InChIKey: GVOPMIJWESGYMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1935 nM (pChEMBL 5.710000038146973)
Descriptors: MW 553.42, ALogP 6.17, HBA 7, HBD 3, PSA 119.7, QED 0.23
Compound (SMILES): Cc1c(CN2CCOCC2)cc(-c2ccc(C(C)C)cc2)n1C(C)C
InChIKey: UHDLPCBOXHHIIM-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.51, ALogP 5, HBA 3, HBD 0, PSA 17.4, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: HDLXLNIMCQPPKU-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 344.46, ALogP 2.69, HBA 6, HBD 1, PSA 75.94, QED 0.92
Compound (SMILES): CC1(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)CCC1
InChIKey: AQNYEONNGFSLAA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.52, ALogP 3.36, HBA 4, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c1
InChIKey: DNIGLUHHUQKONI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.35, ALogP 1.6, HBA 7, HBD 4, PSA 173.89, QED 0.34
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(S(=O)(=O)N2CCC[C@@H]2CNc2ncnc3[nH]ccc23)cc1F
InChIKey: AJZCQEXBFZEAOC-CYBMUJFWSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 537.62, ALogP 2.62, HBA 9, HBD 3, PSA 150.04, QED 0.31
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC(C)C)cc3O2)cc1
InChIKey: AQWJRPNRUSTIKS-RXVVDRJESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.47, ALogP 4.27, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): COc1cc2c(cnc3[nH]nc(C4CC4)c32)cc1-c1c(F)ccc(NS(=O)(=O)CCCF)c1F
InChIKey: BRGXOEMSMINQKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.51, ALogP 5.04, HBA 5, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: ZDTMOXOTRBDQHN-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 4064.54
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(O)cc1)CC2
InChIKey: HTIHIBRTTCYUMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 370.45, ALogP 2.67, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)c1ccc(Cl)cc1Cl
InChIKey: FMTYEEHAIYQMLT-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.34, ALogP 4.26, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(CC4CCCCC4)CC3)c2cc1OC
InChIKey: SLBYLNBTNVXKRO-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 = 10 nM (pChEMBL 8)
Descriptors: MW 496.7, ALogP 4.25, HBA 8, HBD 1, PSA 65.99, QED 0.61
Compound (SMILES): Cc1nccn1-c1ccc(-c2ccc(-c3nnn[nH]3)cc2)cc1
InChIKey: OUGVZZNZRWEZIQ-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1Cc1cc2c(s1)CCN(C#N)C2
InChIKey: CSNQRNLDJGBNRX-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition measured after 2 hrs by TopCount method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.52, ALogP 1.68, HBA 8, HBD 4, PSA 117.18, QED 0.53
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: ZDIBXLSDOAFGQH-KKAKYAENSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.71, ALogP 5.08, HBA 7, HBD 3, PSA 84.87, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Br)cc1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: MWWRUFNAKHMFDV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 602.51, ALogP 7.06, HBA 5, HBD 1, PSA 92.55, QED 0.18
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: ZSSIXTOXCOIKPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 515.64, ALogP 6.43, HBA 5, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): CC(C)Oc1cc(NC(=O)n2ccc3ccc(C=O)nc32)ncc1C#N
InChIKey: YSBCKATZEDDWLC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 349.35, ALogP 2.98, HBA 7, HBD 1, PSA 109.9, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](c2ccc(F)cc2)C1
InChIKey: JXUXIVNATMTFLF-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.38, ALogP 2.73, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCC1CCCO1
InChIKey: KUZQLRMCUVSRAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.61, ALogP 4.76, HBA 9, HBD 2, PSA 132.95, QED 0.39
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: DTUDJHLFAYUQKL-WDSOQIARSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.11, ALogP 5.04, HBA 8, HBD 3, PSA 80.33, QED 0.43
Compound (SMILES): NC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: PZIOOGLTMJLKQE-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 396.81, ALogP 4.71, HBA 5, HBD 3, PSA 107.17, QED 0.46
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: FOKXFADDYWJNLC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 397.56, ALogP 6.27, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc21
InChIKey: NUYXFMYQIYNDCV-SOYKGTTHSA-N
Target: Urease (SINGLE PROTEIN), Helicobacter pylori
UniProt: Q0PXQ5
Assay: Inhibition of Helicobacter pylori urease after 50 mins by indophenol method
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 425.49, ALogP 4.93, HBA 4, HBD 1, PSA 71, QED 0.45
Compound (SMILES): S=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CC1
InChIKey: DEMSVRGWAKYHMI-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.5, ALogP 2.15, HBA 6, HBD 2, PSA 70.9, QED 0.79
Compound (SMILES): COc1cc(C)c(C(N)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: YCLQOUREVYZOFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 394.44, ALogP 2.59, HBA 7, HBD 2, PSA 125.02, QED 0.66
Compound (SMILES): O=C(Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NCB(O)O)ccc6o5)cc4F)c(F)c3)nc2c1)NCB(O)O
InChIKey: CRZXHUSLWSSJDX-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 712.24
Compound (SMILES): CCS(=O)(=O)NC(=O)c1ccc2c(-c3cnc(OCC(C)C)c(Cl)c3)cn(C)c2c1
InChIKey: PMZAJXSRPAMGQD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 449.96, ALogP 4.01, HBA 6, HBD 1, PSA 90.29, QED 0.59
Compound (SMILES): C[C@H](Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-n2ccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: ORPDRKJAHZEOLR-ZETCQYMHSA-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 486.3, ALogP 4.6, HBA 8, HBD 2, PSA 93.44, QED 0.51
Compound (SMILES): Cc1cc(=O)c(O)c(C(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c2oc(C)cc(=O)c2O)o1
InChIKey: FVDUPVLGFMOEKX-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 491.45, ALogP 4.29, HBA 9, HBD 2, PSA 153.25, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: GOMLARFYKWXBIU-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 381.74, ALogP 4.52, HBA 4, HBD 1, PSA 68.01, QED 0.72
Compound (SMILES): O=S(=O)(C1CC1)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: OIPKWVSTMOZCTQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 506.07, ALogP 5.86, HBA 5, HBD 0, PSA 54.68, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)O)C1C(=O)OCC1CCCCC1
InChIKey: NHGHQGULMGPVNX-BADMPUJESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 537.65, ALogP 2.7, HBA 7, HBD 2, PSA 142.32, QED 0.34
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2cncnc21
InChIKey: RCWHTHNMGNVCSY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.42, ALogP 4.06, HBA 6, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): Cl.O=C(CN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: JYCMQJCNGSUANC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 293.41, ALogP 3.82, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C2CC2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: RVHNNCZCMXEPQZ-PLNJJGDESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 428.58, ALogP 4.4, HBA 6, HBD 3, PSA 99.65, QED 0.6
Compound (SMILES): [N-]=[N+]=NCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: YEMUWSMAMWXZGO-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 = 222.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 351.36, ALogP 4.17, HBA 5, HBD 0, PSA 97.43, QED 0.26
Compound (SMILES): NCCCCNC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZLNSJZCPMMZNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEKT cells after 90 mins by scintillation counting method
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 503.57, ALogP 2.18, HBA 11, HBD 3, PSA 164.41, QED 0.22
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: RBQXUOHBFZKEEZ-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 478.64, ALogP 4.09, HBA 8, HBD 2, PSA 74.78, QED 0.4
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCCC3)cc2=O)CC1)c1ccccc1
InChIKey: VJDZJAUBPMXVAF-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.61, ALogP 2.3, HBA 7, HBD 2, PSA 90.7, QED 0.59
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: GZSKYQYFMMZVFA-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 424.43, ALogP 4.87, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC1C(=O)Nc2ccccc21)C(=O)O
InChIKey: WTZCVJRHGTYDNV-KFJBMODSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.35, ALogP 2.09, HBA 4, HBD 3, PSA 104.73, QED 0.79
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C(C)(C)O)CC3)n2c1)S(C)(=O)=O
InChIKey: BOULNMAIECOHND-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 554.5, ALogP 3.12, HBA 7, HBD 1, PSA 98.46, QED 0.5
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)ccc1Cl
InChIKey: HNKDGHFFOLIGBX-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 294.14, ALogP 4.46, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: AILUPPFPYNWHMY-UATIKPPHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 560.61, ALogP 1.69, HBA 7, HBD 6, PSA 166.09, QED 0.21
Compound (SMILES): CN(C/C=C/C1CCCC1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: AIRNREMVZNEHDV-KQGICBIGSA-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 = 320.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 287.4, ALogP 3.64, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC4(c5ncccn5)CC4)c3)cc12
InChIKey: YVGKNQYVWCSBGS-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 604.56, ALogP 5.84, HBA 7, HBD 3, PSA 122.04, QED 0.19
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(=O)c(O)co2)cc1
InChIKey: AUTNVGGDRHWUQZ-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 257.29, ALogP 2.58, HBA 4, HBD 1, PSA 53.68, QED 0.92
Compound (SMILES): CC1Cc2cnc(Nc3ccccc3)nc2-c2c1c(C(N)=O)nn2C
InChIKey: MGVIWAJZVGYINA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 334.38, ALogP 2.38, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): Cc1sc([C@@H]2C[C@H]2c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1
InChIKey: GVIVVECZNBJYEW-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.5, ALogP 4.04, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O
InChIKey: FKXULFVOGNPKBI-RAXLEYEMSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 315.35, ALogP 2.21, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): COCCN(CC(O)Cn1c2cc(F)ccc2c2c(F)cccc21)S(C)(=O)=O
InChIKey: ZNNSTPXVJZGEOS-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 = 3554 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.46, ALogP 2.34, HBA 5, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CC(F)(F)c1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)cs1
InChIKey: BCVWBQGSHAGBJM-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 494.51, ALogP 6.09, HBA 7, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1
InChIKey: BZQYVTUHBYKYDP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Displacement of [125I]-BH-CCK-8 from CCK-B receptor in rat cerebral cortex plasma membrane after 1 hr by liquid scintillation counting method
Measurement: IC50 = 0.2001 nM (pChEMBL 9.699999809265137)
Descriptors: MW 510.37, ALogP 4.16, HBA 6, HBD 4, PSA 108.28, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)O)ccc3o2)cc1
InChIKey: KBZUPJLEMFHZKF-YCRREMRBSA-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 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.34, ALogP 3.15, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc(F)cc3F)o2)n1
InChIKey: WTYJFFCPCJTCBP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 302.28, ALogP 3.73, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3ccnc(C(F)(F)F)n3)n2)CC1
InChIKey: VFDBHGHEXPAMBP-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 493.43, ALogP 5.33, HBA 7, HBD 2, PSA 88.51, QED 0.54
Compound (SMILES): Cc1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: PQMACIUZHAYTRR-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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 341.37, ALogP 5.24, HBA 5, HBD 0, PSA 52.56, QED 0.45
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CCCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: JKYZGKWNGFTCMZ-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 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 727.81, ALogP 7.65, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)c(F)c4)c(N)oc23)ccn1
InChIKey: IBDOWWWHLPYOLU-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 352.34, ALogP 4.8, HBA 5, HBD 2, PSA 76.97, QED 0.55
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CC=C2c1cccnc1
InChIKey: BMZWGPWEKIKJBB-CLRPQTJXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.52, ALogP 4.61, HBA 3, HBD 1, PSA 45.65, QED 0.74
Compound (SMILES): CC(F)(F)c1cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: RJZGABPOSOZJRY-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 501.41, ALogP 5.8, HBA 7, HBD 2, PSA 88.51, QED 0.41
Compound (SMILES): N#CC1(c2cc(Nc3nc(NC4CCC(F)(F)CC4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: WXWZXGHGTPKZJP-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 517.47, ALogP 5.03, HBA 9, HBD 2, PSA 125.19, QED 0.43
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: SNHCWYVNZHOWDS-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 294.14, ALogP 4.46, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): O=c1ccnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cn12
InChIKey: CMTGOLNCQIYSTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MCF7 cells assessed as reduction in P70S6K phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 430.85, ALogP 3.35, HBA 6, HBD 1, PSA 93.43, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1
InChIKey: TUQJLUVEHCATLN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 389.5, ALogP 5.24, HBA 5, HBD 0, PSA 57.01, QED 0.57
Compound (SMILES): COc1cccc2c1CCCC2Cn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: KSHWDEXTHUSOBP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 uM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 uM sodium L-ascorbate, 5 uM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen Streptavidin-coated Donor beads, and AlphaScreen Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 ug/ml beads.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.46, ALogP 4.88, HBA 6, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC1=O
InChIKey: QTDDOYSPIKOADE-BSUCQFSCSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2262.66
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCSc2nc3ncccc3o2)CC1
InChIKey: XWUIFQGQAMIMQR-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 481.67, ALogP 4.82, HBA 7, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B(O)O)[C@@H](C)O)cc2)cc1
InChIKey: PSCXNANAESOKRU-OIMAHRGNSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 753.71
Compound (SMILES): C=CS(=O)(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIKey: CPNWZGJHUIZVEZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (880 to 1401 residues) (unknown origin) using H3 ( 21 to 44 residues) K27me3 as substrate preincubated for 15 min followed by substrate addition measured after 15 mins by FDH-coupled demethylase assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 432.51, ALogP 1.41, HBA 8, HBD 2, PSA 128.62, QED 0.64
Compound (SMILES): CCCC[C@H](Oc1ncc(-c2ccccc2)cn1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: NDQMRELOMFIYCD-QFIPXVFZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in CHO-K1 GCGR Gs cells assessed as inhibition of glucagon-induced cAMP accumulation pre-incubated for 10 mins before glucagon and forskolin addition and further incubated for 30 mins by luminescence-based assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 433.51, ALogP 4.66, HBA 5, HBD 2, PSA 101.41, QED 0.46
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: WZROZUPFCCVDFF-IQVWLFHZSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 388.42, ALogP -1.36, HBA 7, HBD 6, PSA 165.42, QED 0.25
Compound (SMILES): CN(CCCC(=O)N1CCN(c2c3c(nc4ccccc24)CCCC3)CC1)Cc1cn(-c2ccnc3cc(Cl)ccc23)nn1
InChIKey: NOIZZNMDHUQLGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.18, ALogP 5.46, HBA 8, HBD 0, PSA 83.28, QED 0.23
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)c(OCC(F)(F)F)c1
InChIKey: SFGZOXOAJXAEAX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.34, ALogP 3.41, HBA 7, HBD 1, PSA 94.4, QED 0.5