lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
InChIKey: IURDCEGOMBFKEV-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibitory Activity Assay: Example compounds were evaluated for inhibition of the human activated kallikrein enzyme in two formats of an assay employing a fluorogenic peptide substrate. In one assay format, the concentrations of reagents were as follows: 20 mM Tris pH 7.5, 1 mM EDTA, 150 mM sodium chloride, 0.1% PEG-400, 0.1% Triton X-100, 500 pM activated kallikrein enzyme, 300 uM Pro-Phe-Arg-7-amido-4-methylcoumarin substrate. Prior to reaction initiation with substrate, enzyme and inhibitors were preincubated for 30 min at RT. After initiation with substrate, reactions were incubated for 10 min at RT and fluorescence emission at 460 nm from 380 nm excitation measured with a microplate reader. In another assay format, the concentrations of reagents were as follows: 20 mM Tris pH 7.5, 1 mM EDTA, 150 mM sodium chloride, 0.1% PEG-400, 0.1% Triton X-100, 5 pM activated kallikrein enzyme, 300 uM Pro-Phe-Arg-7-amido-4-methylcoumarin substrate. Prior to reaction initiation with substrate, enzyme and inhibitors were preincubated for 30 min at RT. After initiation with substrate, reactions were incubated for 18 h at RT and fluorescence emission at 460 nm from 380 nm excitation measured with a microplate reader.
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 487.49, ALogP 6.95, HBA 4, HBD 3, PSA 82.7, QED 0.25
Compound (SMILES): O=C(NC1CCN(c2nccc(Nc3ccc(F)cc3)n2)CC1)c1cccc(Cl)c1
InChIKey: YQFJRMVRWNKRKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 206.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 425.9, ALogP 4.41, HBA 5, HBD 2, PSA 70.15, QED 0.63
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)CC1
InChIKey: YAVDKEABMNGZBX-KAMYIIQDSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.51, ALogP 1.17, HBA 6, HBD 1, PSA 55.89, QED 0.63
Compound (SMILES): CCCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Nc1cccc(C(=N)N)c1
InChIKey: DUHPQMDMNOCYDF-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 402.52, ALogP 2.75, HBA 4, HBD 4, PSA 125.14, QED 0.38
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCO)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: OGGPYHJRUGZIDJ-UITHODHBSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 403.53, ALogP 3.49, HBA 4, HBD 3, PSA 64.6, QED 0.57
Compound (SMILES): Oc1ccc(C2CC(c3cc4ccccc4o3)=Nc3ccccc3S2)cc1
InChIKey: XLWWQBIHOZHJAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.46, ALogP 6.5, HBA 4, HBD 1, PSA 45.73, QED 0.44
Compound (SMILES): CC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VCDSAVPLZFZSKA-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.48, ALogP 3.35, HBA 6, HBD 1, PSA 98.41, QED 0.85
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)c(Cl)c4)cccn3n1)C2
InChIKey: GGTOKLPPMHMCOK-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.88, ALogP 4.37, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cncc(Cl)c4)cccn3n1)C2
InChIKey: YYGKOOZHHBFTGY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 393.88, ALogP 3.63, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC1=C(O)C(=O)C2=C(C1=O)[C@@]13C=C[C@@H](O)[C@H](O)[C@]1(C2)C(=O)c1c(O)cc(C)cc1C3=O
InChIKey: ZSZWRYTWPTULOO-MHRLZBQNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human erythrocyte 20s proteasome chymotrypsin-like activity using Suc-LLVY-MCA as substrate pretreated for 10 mins followed by substrate addition measured after 3 hrs by spectrophotometric method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 628.72, ALogP 4.17, HBA 9, HBD 5, PSA 169.43, QED 0.24
Compound (SMILES): CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2C#N)CN1
InChIKey: FNZZBRUKNQJVJH-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 533.04, ALogP 2.72, HBA 7, HBD 2, PSA 118.65, QED 0.45
Compound (SMILES): Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](Oc1cnccn1)C2
InChIKey: VUMFSQDPDMXMHN-CQSZACIVSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 317.35, ALogP 2.52, HBA 6, HBD 0, PSA 76.62, QED 0.74
Compound (SMILES): O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: OJFPDXJBEQFIBQ-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.52, ALogP 3.76, HBA 7, HBD 1, PSA 88.83, QED 0.45
Compound (SMILES): COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccccc1)CC(C(=O)O)C2=O
InChIKey: MQEJLQMZOBNBGG-MYJWUSKBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase subunit GyrA/GyrB supercoiling activity using relaxed pBR322 DNA incubated for 15 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.48, ALogP 2.52, HBA 6, HBD 2, PSA 96.1, QED 0.68
Compound (SMILES): Cc1cc(C)nc(NC(=S)NCCN(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: MIVONABZAVDCTK-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.48, ALogP 4.14, HBA 3, HBD 2, PSA 40.19, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(Cc2ccccc2)c1
InChIKey: RCRLYPRGNGQENQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.34, ALogP 4.25, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): Fc1ccccc1-c1cc(CNCCc2ccc(Br)cc2)c2cnc3cc(Cl)ccc3n12
InChIKey: XBBXBJCTTIAVDA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-decenoyl-N-acetylcysteamine as substrate preincubated for 1 hr followed by substrate addition measured every 30 secs for 5 mins
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 508.82, ALogP 7.04, HBA 3, HBD 1, PSA 29.33, QED 0.25
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C(F)(F)F)nc2)c2ccccc2O1
InChIKey: TVQYZXUSSRWKEA-GHFFVFNYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 435.45, ALogP 3.29, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C)cc2)CC(O)/C=C/c2ccccc2)cc1
InChIKey: YZBOJDPKEYCMIF-WUKNDPDISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A H1N1 virus neuraminidase activity preincubated for 2 mins followed by MUNANA substrate addition measured after 30 mins by fluorescence enzyme immunoassay
Measurement: IC50 = 50700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 371.52, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Nc2ccc(C(=N)N)cc2)C2CCCC2)cc1
InChIKey: WFPLZNYCSSUAGZ-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.53, ALogP 2.75, HBA 4, HBD 4, PSA 125.14, QED 0.41
Compound (SMILES): CC(=O)OC[C@@H]1C=C(F)C(=O)CO1
InChIKey: KTNQCVXPVIYIHU-LURJTMIESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 188.15, ALogP 0.37, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): O=C(CC(F)(F)F)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIKey: GHGVXCNKJNXHMK-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 495.5, ALogP 5.02, HBA 4, HBD 0, PSA 66.12, QED 0.5
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: KLYMURSGAZXARA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.59, ALogP 4.41, HBA 5, HBD 2, PSA 84.97, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc3ccccc23)nn1)C(=O)NO
InChIKey: QEFNEALVNOGNRY-IBGZPJMESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.48, ALogP 2.2, HBA 6, HBD 4, PSA 121.17, QED 0.34
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncccc23)cc1
InChIKey: CHMUSLZWQQYODR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of full-length human GST-tagged CAMKK2 using 5FAM-AKPKGNKDYHLQTCCGSLAYRRR-amide as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by fluorescence polarization assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2c(Cl)cccc2Cl)nn1)C(=O)NO
InChIKey: JKSKGEXLFYDAMU-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.31, ALogP 2.35, HBA 6, HBD 4, PSA 121.17, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(N)=O)[C@H]1CCOC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIKey: XMDILFMBVZFCCS-ZKMPZPQNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.73, ALogP 0.73, HBA 9, HBD 3, PSA 160.73, QED 0.27
Compound (SMILES): O=C(O)/C(S)=C/c1csc2ccccc12
InChIKey: RAMCKYVBVNEIFT-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 236.32, ALogP 3.26, HBA 3, HBD 2, PSA 37.3, QED 0.62
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccncc3)CC2)c1
InChIKey: RRVKTSGNWNMMOE-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 341.48, ALogP 2.61, HBA 4, HBD 1, PSA 44.29, QED 0.87
Compound (SMILES): COc1cc(C#N)ccc1-c1cnn2c1CCC2
InChIKey: DALOBXVXIRCBGI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticosterone as substrate after 1.5 hrs in presence of NADPH by HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 239.28, ALogP 2.38, HBA 4, HBD 0, PSA 50.84, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1C[C@@H]1CN/C(=N\N(C)C)CN([C@@H](C)C(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O
InChIKey: DSGGHYFLLSBJAD-GHTZIAJQSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human C-terminal His10-tagged KLK7 (E23 to H252 residues) using MOCAcArg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 552.08, ALogP 3.24, HBA 7, HBD 2, PSA 104.09, QED 0.42
Compound (SMILES): CC1(O)CC[C@@]2(C)[C@H](C[C@@H](N3CCC[C@@H](N)C3)[C@@H]2Oc2ccc(C#N)cc2)C1
InChIKey: HKJLEAVBPICPPH-JQWYQIDTSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.54, ALogP 3.06, HBA 5, HBD 2, PSA 82.51, QED 0.84
Compound (SMILES): Cc1cccc(OC[C@H](O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1C
InChIKey: ZMHIBBAZRKTBAY-HSZRJFAPSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human LDH5 using pyruvate as substrate after 10 mins
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.6, ALogP 3.11, HBA 6, HBD 1, PSA 73.32, QED 0.49
Compound (SMILES): O=C1C=C[C@H]2CO[C@@H]1O2
InChIKey: HITOXZPZGPXYHY-UJURSFKZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of nigericin-induced NLRP3 inflammasome activation in C57BL/6 mouse bone marrow derived macrophages assessed as reduction in LPS-stimulated IL-1beta secretion incubated for 1 hr followed by nigericin addition measured after 1 hr by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 126.11, ALogP -0.13, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: DNILGHFTBCGQNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.47, ALogP 5.52, HBA 5, HBD 1, PSA 94.08, QED 0.46
Compound (SMILES): CC1=C(CSC(=S)NCc2cccnc2)C(=O)c2ccccc2C1=O
InChIKey: MEOBVJPBYWMEBL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 3.59, HBA 5, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O)C(=O)O
InChIKey: WPTOFNPFAXHLHJ-ZKGJGAHHSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 2.032 nM (pChEMBL 8.6899995803833)
Descriptors: MW 4649.29
Compound (SMILES): O=S(=O)(C(F)F)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: DUJDBLKBRCOOEG-OWOJBTEDSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using [21-3H]17alpha-hydroxypregnenolone as substrate preincubated for 60 mins followed by substrate addition measured after 4 hrs Topcount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.52, ALogP 4.73, HBA 4, HBD 0, PSA 53.51, QED 0.49
Compound (SMILES): COc1cccc(C(O)c2cc(O)cc(-c3c(C)noc3C)c2)c1
InChIKey: OQOCDTOXZMHWOG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.36, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: PLBJUXNUAHLGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 < 0.14 nM (pChEMBL 9.854000091552734)
Descriptors: MW 483.66, ALogP 5.33, HBA 5, HBD 2, PSA 70.41, QED 0.35
Compound (SMILES): O=c1[nH]nc(-c2nccs2)c2sccc12
InChIKey: AUQHNAQGJBULMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human A1 receptor expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 235.29, ALogP 2.11, HBA 5, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1cc(C2=CCNCC2)c2ccc3ncccc3c21
InChIKey: UYHZFVBJZKBMJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.47, ALogP 3.94, HBA 5, HBD 1, PSA 63.99, QED 0.56
Compound (SMILES): CN1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc21.O=C(O)C(=O)O
InChIKey: ZGHALMZZOFMSPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 439.6, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NCc1cnccn1)B(O)O
InChIKey: RMAGJQQXEGPYBH-ROUUACIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 370.26
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2F)cc1
InChIKey: FARMIPUSBZICOF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.47, ALogP 4.79, HBA 6, HBD 1, PSA 93.14, QED 0.39
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(C)cc4)CC3)n2)cc1
InChIKey: NRISFSCFSOELJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 378.2 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.51, ALogP 3.94, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2Br)nn1)C(=O)NO
InChIKey: UAKDGRNWVRKPJU-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.31, ALogP 1.81, HBA 6, HBD 4, PSA 121.17, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C=C(C(=O)c3ccc(OC)cc3)C2c2ccccc2)cc1
InChIKey: RJJCCENEVZBSSE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.48, ALogP 4.77, HBA 5, HBD 0, PSA 72.91, QED 0.39
Compound (SMILES): O=C(O)C(S)Cc1ccccc1
InChIKey: HGIOOMCLOWLFTJ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 182.24, ALogP 1.61, HBA 2, HBD 2, PSA 37.3, QED 0.7
Compound (SMILES): Cc1ccc(C2=NN(C(=O)Cc3cccc(C)c3)C(O)(C(F)(F)F)C2)cc1
InChIKey: PFRXAWNCYOMPGH-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.38, ALogP 3.73, HBA 3, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(Cc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: NARNORNZVIFALG-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.56, ALogP 3.05, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3c[nH]c4ccccc34)cc2)C1
InChIKey: KWAIKQBFAKDOEH-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 452.56, ALogP 4.21, HBA 3, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
InChIKey: LCLSEEDYJAUUAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.63, ALogP 3.34, HBA 11, HBD 2, PSA 132.61, QED 0.27
Compound (SMILES): CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: AHSNGFVNAWRJGS-WNBQUBFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Mississippi/03/01 (H1N1)) neuraminidase H274Y mutant using 4-MUNANA as substrate preincubated for 60 mins followed by substrate addition measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 313.25, ALogP -1.92, HBA 6, HBD 5, PSA 136.32, QED 0.4
Compound (SMILES): CO[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: WFURHGQSYMLPGD-VNKRGGKPSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 383.54, ALogP 3.32, HBA 5, HBD 1, PSA 71.51, QED 0.86
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: GCVDJHPKFKRVFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.83, ALogP 4.94, HBA 7, HBD 2, PSA 122.3, QED 0.38
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1
InChIKey: REFGOGNPJXXHNU-OWOJBTEDSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of recombinant CYP11B1 (unknown origin) expressed in human AD293 cells using 11-deoxycortisol as substrate pretreated for 60 mins followed by substrate addition and measured after 12 hrs by LC/MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.58, ALogP 4.67, HBA 4, HBD 0, PSA 53.51, QED 0.5
Compound (SMILES): CCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: QEGLTOKJAMZIOK-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using p-NPP as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 435.58, ALogP 3.45, HBA 6, HBD 3, PSA 113.08, QED 0.39
Compound (SMILES): O=C1C=C(CSC(=S)N2CCN(c3ccccc3)CC2)C(=O)c2ccccc21
InChIKey: XYRBEHRCJZHVHL-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of recombinant human N-terminal His-tagged PKL expressed in Escherichia coli preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 408.55, ALogP 3.83, HBA 5, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1cccc(C[C@H](NC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC#N)c1
InChIKey: CUTDEYXOONYICQ-KRWDZBQOSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.38, ALogP 2.69, HBA 4, HBD 2, PSA 91.22, QED 0.69
Compound (SMILES): CN(C)C(=O)c1cc([C@@H]2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 12276 nM (pChEMBL 4.909999847412109)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): Clc1ccc2[nH]cc(C(c3ccc(-c4nnc(-c5ccccn5)o4)cc3)c3c[nH]c4ccc(Cl)cc34)c2c1
InChIKey: ONVXEKQBQBKFBC-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of Escherichia coli thymidine phosphorylase pretreated for 10 mins followed by substrate addition measured at 10 mins interval for 30 mins by spectrophotometric method
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 536.42, ALogP 8.25, HBA 4, HBD 2, PSA 83.39, QED 0.23
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(OCC(=O)NC2CCNCC2)cc1
InChIKey: NKWSEHQMYIVSQK-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.58, ALogP 1.82, HBA 6, HBD 4, PSA 92.24, QED 0.36
Compound (SMILES): O=C(c1ccc(-c2cnccn2)cc1)N(c1nccc2ccccc12)[C@@H]1CCCNC1
InChIKey: JHJYLVCRVKSNJL-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 409.49, ALogP 4.09, HBA 5, HBD 1, PSA 71.01, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccccc4C)n3)CC2)cc1
InChIKey: LFLBLPFJGOWGOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 566.7 nM (pChEMBL 6.25)
Descriptors: MW 401.51, ALogP 4.24, HBA 5, HBD 2, PSA 70.15, QED 0.67
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCC(Nc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: KTBCJQSWCYGNLI-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 408.49, ALogP 4.99, HBA 3, HBD 2, PSA 40.19, QED 0.7
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ccc(C(F)(F)F)cc2[nH]1
InChIKey: ASSXNRYAUYXUGB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: HDAC Inhibition Assays: This example describes in vitro inhibition properties of exemplary HDAC11 inhibitors for various HDACs. HDAC inhibition assays were performed using an electrophoretic mobility shift assay at Nanosyn, Inc. (Santa Clara, Calif.). Full length human recombinant HDAC proteins were expressed in the baculoviral system and purified by affinity chromatography. A human recombinant HDAC3 was co-expressed with nuclear receptor corepressor (Ncor2). The following peptide substrates were used: FAM-RHKK(Ac)-NH2 for HDAC3, HDAC6 and HDAC8; FITC-H3K27(Ac)-NH2 for HDAC1, HDAC2 and HDAC10; FAM-RHKK(tri-fluor-Ac)-NH2 for HDAC4, HDAC5, HDAC7, HDAC9 and HDAC11. Reactions consisting of compound, enzyme, and substrate were performed in reaction buffer (comprised of 100 mM HEPES, pH7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100) at 25° C. and quenched by the addition of termination buffer (100 mM HEPES, pH7.5, 0.01% Triton X-100, 0.05% SDS). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide were measured and analyzed using the LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The IC50 values of inhibitors were determined by fitting the %-inhibition curves with 4 parameter dose-response model using XLfit 4 software (IDBS).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 3.96, HBA 4, HBD 3, PSA 81.25, QED 0.46
Compound (SMILES): Brc1ccc2[nH]cc(-c3ccccc3)c2c1
InChIKey: HDKJYWNIRDICGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.14, ALogP 4.6, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2ccccc2Br)CC1(O)C(F)(F)F
InChIKey: BRFMJIFSMIUTBE-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 427.22, ALogP 3.88, HBA 3, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CN(C(=O)C5CC5)C4)cc3)ccc21
InChIKey: CWYQHHCEQKEXPR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 453.55, ALogP 3.23, HBA 5, HBD 0, PSA 70.8, QED 0.6
Compound (SMILES): C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@H](O)[C@H]4C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]45C)[C@@H]3CN2C1
InChIKey: RRZZOQYXEGRKNH-FMBUNNEVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 51540 nM (pChEMBL 4.289999961853027)
Descriptors: MW 577.8, ALogP 2.39, HBA 8, HBD 5, PSA 122.85, QED 0.32
Compound (SMILES): C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: YEFGXGBFIOVTEX-MVHNUAHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.16, ALogP -1.81, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): Cc1cc(F)ccc1-c1cccn2nc(NC3CCc4c(cnn4CC(C)C)C3)nc12
InChIKey: ASBIYGBMBQYECQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.52, ALogP 4.67, HBA 6, HBD 1, PSA 60.04, QED 0.51
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: ZUQGCPYADFZPMA-SNAWJCMRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.46, ALogP 5.62, HBA 4, HBD 1, PSA 70.29, QED 0.48
Compound (SMILES): Nc1cc(-c2ccccc2)cn2cc(-c3ccco3)nc12
InChIKey: AIBWQBMHSWSENF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.84, HBA 4, HBD 1, PSA 56.46, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCN
InChIKey: LABZRNAZBRFANW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.49, ALogP 1.91, HBA 6, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): O=C(CCN1CCN(C(=O)OCC2CCCCC2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: LGNDGRVEYBVLNF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) assessed as decrease in choline release
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.49, ALogP 3.03, HBA 6, HBD 1, PSA 95.85, QED 0.73
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN[C@H]1CCOC1)S(=O)(=O)c1ccc(CO)cc1
InChIKey: DZHCNYMRWUEHHA-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 533.69, ALogP 1.29, HBA 7, HBD 4, PSA 128.2, QED 0.29
Compound (SMILES): CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=N)C4CCC4)n3)ccc2C1
InChIKey: LMPCYUMUDIOPBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of GST-tagged ULK1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 433.6, ALogP 4.25, HBA 6, HBD 4, PSA 88.96, QED 0.27
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(C3CC3)nc2)c2ccccc2O1
InChIKey: PVRQCRVQISVUGK-XTIMDYPVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 407.51, ALogP 3.15, HBA 5, HBD 2, PSA 74.69, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: XHCSVRMPEXXEDO-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 386.48, ALogP 2.07, HBA 4, HBD 3, PSA 116.35, QED 0.54
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIKey: SWAYPKQQWIRQHI-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 846.69, ALogP 12.27, HBA 4, HBD 0, PSA 32.7, QED 0.09
Compound (SMILES): S=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IXYIBWDOYINANA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 15314 nM (pChEMBL 4.820000171661377)
Descriptors: MW 496.76, ALogP 8.43, HBA 1, HBD 2, PSA 24.06, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccccc4)c[nH]3)[nH]c(=O)c2C#N)c1
InChIKey: CUMQBYMMIVMGLK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 472.53, ALogP 3.42, HBA 7, HBD 3, PSA 150.54, QED 0.26
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(O)(c4ccccc4)CC3)c2)cc1
InChIKey: OQOIXRCHXMMUEH-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.48, ALogP 3.7, HBA 4, HBD 2, PSA 92.86, QED 0.66
Compound (SMILES): N#Cc1ccc2c(-c3ccc(C(=O)O)c(C4CCCC4)c3)c[nH]c2n1
InChIKey: BAWXEVOVKWUHAA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.38, ALogP 4.46, HBA 3, HBD 2, PSA 89.77, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN(CC(N)=O)[C@H]2CCOC2)cc1OC
InChIKey: GZVYPWGMFRARFF-AYRHNUGRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 620.77, ALogP 1.02, HBA 9, HBD 3, PSA 160.73, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1(O)C(F)(F)F
InChIKey: NUUQWGHNDUYOED-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of BAPTA-induced Orai1-medited store operated calcium entry in human MDA-MB-231 cells pretreated for 15 mins followed by BAPTA addition by PBX dye based FLIPR assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.32, ALogP 3.02, HBA 5, HBD 1, PSA 96.04, QED 0.64
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2cc(F)c(NS(C)(=O)=O)c(Br)c2)CC1
InChIKey: VZABZSLMGPNTAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 595.46, ALogP 5.03, HBA 5, HBD 2, PSA 91.4, QED 0.44