lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2c(N)n[nH]c2C)cc1C
InChIKey: SVJCVCZFFFVWHD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.27, ALogP 2.58, HBA 2, HBD 2, PSA 54.7, QED 0.74
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3nc(C(F)(F)F)cs3)n2)C1
InChIKey: AQQOIBQYLSHDSV-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 511.4, ALogP 5.77, HBA 8, HBD 2, PSA 88.51, QED 0.42
Compound (SMILES): CC(c1nc2cnc(N3CCC[C@@H](C(=O)N4CCCC4)C3)nc2[nH]1)n1cc(Cl)cn1
InChIKey: VKZMFONLOPNWIE-ARLHGKGLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.93, ALogP 2.65, HBA 7, HBD 1, PSA 95.83, QED 0.69
Compound (SMILES): CC(C)CNc1nc(NC2CCOCC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: HMYVTKZZQWQDGE-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.42, ALogP 3.61, HBA 7, HBD 2, PSA 84.85, QED 0.77
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)CC1
InChIKey: DZAOGXHFTBFLFH-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 520.39, ALogP 5.49, HBA 8, HBD 2, PSA 101.4, QED 0.43
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2Cl)ccc1O
InChIKey: ABNIXRVBDBKMOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 269.13, ALogP 4.8, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CCN2CCOCC2)cc1C1=CCCCC1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: QLTZBQHHDNAPFN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 > 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 430.55, ALogP 4.65, HBA 4, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1-c1ccc(F)cc1OCC1CC1
InChIKey: VAPWXZBGJQGXNZ-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 < 100 nM (pChEMBL 7)
Descriptors: MW 390.42, ALogP 3.86, HBA 6, HBD 1, PSA 81.51, QED 0.54
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccccc4N4CCCCC4)c(N)oc23)ccn1
InChIKey: VFVDZDRDFKDIBQ-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 399.5, ALogP 5.51, HBA 6, HBD 2, PSA 80.21, QED 0.47
Compound (SMILES): O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ncon4)cn23)CCN1
InChIKey: KAHXGCOCWQUXID-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 408.85, ALogP 2.64, HBA 7, HBD 1, PSA 88.56, QED 0.56
Compound (SMILES): Cn1cnnc1[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: ZNPZRYXQMVULCI-NSHDSACASA-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 350.4, ALogP 1.11, HBA 7, HBD 0, PSA 86.55, QED 0.82
Compound (SMILES): COCC(COC)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: UALNWZBGYZUTGB-LLVKDONJSA-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 7.300000190734863)
Descriptors: MW 426.44, ALogP 3.24, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@@H]2OCCP(=O)(O)O)c(=O)[nH]1
InChIKey: UXUBOXDZEZSEOB-BDAKNGLRSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.31, ALogP -1.78, HBA 9, HBD 6, PSA 234.19, QED 0.23
Compound (SMILES): Cc1cc(C)cc(Nc2c(N)oc3cnccc23)c1
InChIKey: ABEDIHUYAXFDHR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 253.31, ALogP 3.77, HBA 4, HBD 2, PSA 64.08, QED 0.73
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1I
InChIKey: NXVKHJWJAYDFDO-WQLSENKSSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.2, ALogP 2.28, HBA 5, HBD 0, PSA 70.4, QED 0.33
Compound (SMILES): Fc1ccc([C@H]2C[C@@H](Nc3nc(NC4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)C2)cc1
InChIKey: MVZVTAYGMMCXIJ-FHQBBSRKSA-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 508.47, ALogP 6.05, HBA 6, HBD 2, PSA 75.62, QED 0.4
Compound (SMILES): CCCCCNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: YJKAZHMXJRYHCV-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 467.93, ALogP 5.93, HBA 6, HBD 3, PSA 106.07, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccnn2-c2cc(C(=O)O)ccn2)cc1O
InChIKey: GLMOOUIHDMOTSN-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 359.36, ALogP 1.74, HBA 7, HBD 2, PSA 122.38, QED 0.73
Compound (SMILES): Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)[nH]n1
InChIKey: VTUAGESCSNDWSY-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 403.46, ALogP 0.61, HBA 7, HBD 2, PSA 118.85, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3cccc4ccccc34)C2=O)CC1
InChIKey: CBUWAEDOOAMJSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 488.59, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.5
Compound (SMILES): O=C(CCCCCOc1ccc(-n2[se]c3ccccc3c2=O)cc1)NO
InChIKey: FPYLBMGUIXBSAL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using fluorogenic HDAC substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.34
Compound (SMILES): COc1cccc(/C=C/C(=O)c2c(O)c3cc(C)c(C)cc3oc2=O)c1
InChIKey: ILBJOFZJDBWZJT-BQYQJAHWSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/v) BSA
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 350.37, ALogP 4.02, HBA 5, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1cccc2ccccc12
InChIKey: JJBAWTAVRNSXTB-KOEQRZSOSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 381.5, ALogP 5.83, HBA 2, HBD 2, PSA 36.42, QED 0.27
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1
InChIKey: NRRXSEFLOFZNSO-HNNXBMFYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 490.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): N#Cc1nccc2c(Nc3cc(F)cc(F)c3)c(N)oc12
InChIKey: UTMGJZMAMKSJBU-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 286.24, ALogP 3.3, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC12CC2
InChIKey: RUFXLBQGCLKUHP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.33, ALogP 4.4, HBA 4, HBD 2, PSA 77.15, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NCCCCCCCCN)cc23)cc1
InChIKey: NDFZIWCETOGXEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 564.73, ALogP 4.01, HBA 8, HBD 2, PSA 108.05, QED 0.19
Compound (SMILES): CCOc1cc(CN2CCC3(CC2)CCN(S(=O)(=O)c2cccnc2)CC3)cc(OCC)c1-c1ccc(F)cc1
InChIKey: CDOLWFQFQZOXNZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of (3-125I-Tyr11)-SRIF-28 from human SSTR5 expressed in CHO-K1 cell membranes by filtration binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.73, ALogP 5.75, HBA 6, HBD 0, PSA 71.97, QED 0.33
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)N(CCN(C)C)CC1CCCN(C3Cc4ccccc4C3)C1)O2
InChIKey: VBGUYUWLDZCADB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 6916.4 nM (pChEMBL 5.159999847412109)
Descriptors: MW 533.76, ALogP 4.67, HBA 5, HBD 1, PSA 56.25, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccc(C#N)cc2)n1
InChIKey: IKKPASCOWWTKQE-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 408.82, ALogP 5.49, HBA 6, HBD 2, PSA 97.1, QED 0.46
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIKey: BAUVLJWTHIJTEM-YBFXNURJSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.55, ALogP 5.37, HBA 2, HBD 1, PSA 40.54, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCC(=O)NO)c3)n2)cc1
InChIKey: PFEPTMLZZLNMAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 449.51, ALogP 4.29, HBA 7, HBD 4, PSA 125.47, QED 0.2
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(I)cc1)CC2
InChIKey: XHASDMXLWYCVQW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 480.35, ALogP 3.57, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C1\NS(=O)(=O)c2ccccc2C1=O
InChIKey: VPLYJXSINMNPHE-UVTDQMKNSA-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 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 299.35, ALogP 2.51, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIKey: WAMGVTJPFSECGP-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.66, ALogP 4.42, HBA 4, HBD 2, PSA 37.54, QED 0.56
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(C)=O)CC3)n2c1
InChIKey: IJZSGMVOLJAGJO-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 461.98, ALogP 2.23, HBA 6, HBD 1, PSA 87.02, QED 0.63
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YENSINZOELTBNT-QNMOTYRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1309.58
Compound (SMILES): COc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccc3c(c2)OCCO3)C1
InChIKey: RWDOEZUCWZFARY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 445.54, ALogP 5.01, HBA 5, HBD 1, PSA 55.32, QED 0.57
Compound (SMILES): COc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1OC
InChIKey: IHERAWRFEQQJKD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence polarization assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.79, ALogP 3.04, HBA 5, HBD 2, PSA 79.23, QED 0.87
Compound (SMILES): CN(c1ccc(-c2ccc(-n3cccn3)cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: DYYYAFDPBKZELV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.53, ALogP 3.78, HBA 7, HBD 2, PSA 79.1, QED 0.69
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc([C@H](C)CC(N)=O)c34)CC2)CC1
InChIKey: CJSVDBKFCGGXRJ-BRWVUGGUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.55, ALogP 1.82, HBA 8, HBD 2, PSA 118.09, QED 0.7
Compound (SMILES): NC12CC3CC(CO[N+](=O)[O-])(C1)CC(CO[N+](=O)[O-])(C3)C2
InChIKey: PHNDBLVSIRMDAO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 301.3, ALogP 1.07, HBA 7, HBD 1, PSA 130.76, QED 0.57
Compound (SMILES): CC(C)CCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIKey: BAJHOLKNLOUWAK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 443.59, ALogP 5.28, HBA 6, HBD 3, PSA 91.32, QED 0.4
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-NXEZZACHSA-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 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CCCCc1nc(C)c(CC(=S)N2[C@H](C)CC[C@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
InChIKey: HSTZZTBXVAHGDW-NHCUHLMSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 571.75, ALogP 5.7, HBA 7, HBD 1, PSA 97.02, QED 0.26
Compound (SMILES): C[C@@H](Nc1nc(NCC(C)(C)O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: BMMLVEOASUDOHV-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.42, ALogP 3.35, HBA 7, HBD 3, PSA 95.85, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(N5CCNCC5)nc4)cnc23)c2ccccc12
InChIKey: XFJVPVBSVAEFDT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by TR-FRET analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.57, ALogP 2.67, HBA 8, HBD 2, PSA 118.51, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCN2CCCCC2)c(OCCCN2CCCCC2)c1
InChIKey: KSRVAJZQMABNMZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells harboring wild type APP695 assessed as reduction in amyloid beta (1 to 40) level after 24 hrs by ELISA method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.73, ALogP 5.57, HBA 5, HBD 1, PSA 30.98, QED 0.4
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)/C=C/c2ccccc2)c1
InChIKey: LOJQXKHHWUOMJX-DHZHZOJOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 3.52, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](Cc2ccccc2)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: DBCCRFXQNPBNNK-DOIPELPJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/2005(H5N1) neuraminidase using MUNANA as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 21890 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.53, ALogP 1.53, HBA 5, HBD 4, PSA 130.75, QED 0.44
Compound (SMILES): N=C(CCl)NCCCc1cn(Cc2ccccc2)c2ccccc12
InChIKey: OBWPHUHZPTUUFY-UHFFFAOYSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) preincubated for 15 mins followed by BAEE addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 339.87, ALogP 4.43, HBA 2, HBD 2, PSA 40.81, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCN(Cc3ccccc3)Cc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)ccc12
InChIKey: DWLVLNYDJFNVON-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 822.89, ALogP 8.16, HBA 12, HBD 0, PSA 131.29, QED 0.07
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: SHWKNOUREYUNBF-KDURUIRLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra ULight¿ technology (Perkin Elmer) against human ALK1-6 enzymes (ALK1: Life Technologies, ALK2-6: Carna Biosciences). Briefly, ALK enzyme (10 nM) was prepared in kinase buffer (50 mM HEPES, pH 7.5, 10 mM MgCl2, 3 mM MgCl2, 0.005% Tween-20 and 2 mM DTT) and dispensed at 2.5 μL/well into a 1536 well, white, solid bottom, microtiter plate (Greiner, 789175-F). Negative controls for the assay were generated by adding one column containing kinase buffer only. Compounds in DMSO solution were transferred to the assay plates at 23 nL/well via a NX-TR pin tool workstation (WAKO, San Diego, Calif.) and incubated with enzyme for 10 minutes at ambient temperature. ULight Topo IIa Substrate (50 nM) was prepared in kinase buffer containing either 10 μM or 1000 μM ATP and dispensed at 2.5 μL/well into the assay plate. Following a 1 hour incubation at ambient temperature, Europium anti-phospho DNA Topoisomerase 2-alpha antibody (4 nM) was prepared in 1× LANCE detection buffer containing 12 mM EDTA and dispensed at 5 μL/well into the assay plate. Plates were measured using the EnVision plate reader (Perkin Elmer), with excitation 320 nm and emissions of 615 nm and 665 nm.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.55, ALogP 4.8, HBA 6, HBD 1, PSA 58.35, QED 0.44
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNS(C)(=O)=O)CC3
InChIKey: HVMQNZKJECYRTM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 305.4, ALogP 2.43, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(c1ccncc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: BCRQKXKXEPDBGK-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 508.03, ALogP 5.67, HBA 5, HBD 0, PSA 53.74, QED 0.31
Compound (SMILES): COc1ccc(CCNC[C@H](O)c2ccccc2)cc1OC
InChIKey: ZZTAKCGSXKWHAD-INIZCTEOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 301.39, ALogP 2.57, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)CC(C)C)OC(C(=O)O)=C[C@@H]1O
InChIKey: KDSDCMHUJPJQCO-HFTJKPBSSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.39, ALogP -1.9, HBA 7, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)C[C@H]1C=C(CCCCn3cc(CO)nn3)C[C@H]2C1
InChIKey: MHMXFYDLGYPRNA-HOTGVXAUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins by Ellman's assay
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 423.95, ALogP 4.4, HBA 6, HBD 2, PSA 89.85, QED 0.45
Compound (SMILES): COc1ccccc1CCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: WIFDYYDCPDNMJO-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 323.35, ALogP 2.89, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: WMMJZVSXILOMRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MCF7 cells assessed as reduction in AKT phosphorylation after 4 hrs by ADP-Glo assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 442.88, ALogP 3.22, HBA 7, HBD 1, PSA 102.66, QED 0.51
Compound (SMILES): Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OC(C)C)cc1
InChIKey: ZRJNSAKWAORJCP-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.55, ALogP 2.31, HBA 7, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]c(=O)n1O
InChIKey: WGYMZKPRRKBZHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(C)/C=C/c1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DMFNWRWGHBUZOE-HEDYSWBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 3932.26
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: SMCVDPXIAQLLPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 4.22, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCNC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCO2
InChIKey: DXANVOIUESHROV-VOTSOKGWSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 410.47, ALogP 2.44, HBA 7, HBD 2, PSA 102.96, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1C(=O)O[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: UOWIJNHQXZKNDO-HNTGQZGLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 556.66, ALogP 3.77, HBA 6, HBD 2, PSA 110.8, QED 0.31
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](CCCCN)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](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](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)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)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: NDJJQDHKFNVPNS-NQZKGMICSA-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3666.06
Compound (SMILES): COC(=O)N1CCCC(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)C1
InChIKey: MUJVEDFKMKSWGF-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 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.57, ALogP 2.65, HBA 6, HBD 1, PSA 92.08, QED 0.61
Compound (SMILES): O=S1(=O)C=C(Sc2nnc(-c3cccc(Cl)c3)o2)c2ccccc21
InChIKey: AGNLXDWQULFXHH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.85, ALogP 4.27, HBA 6, HBD 0, PSA 73.06, QED 0.68
Compound (SMILES): O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(F)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIKey: LKOWQRMXLVYPSR-CINCTQFYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26433
Assay: Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1272.74
Compound (SMILES): CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(CC)s3)N2C1=O
InChIKey: MHKSTLAWFJQTLC-GHTZIAJQSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.54, ALogP 4.87, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ncc(C(=O)Nc2ccc(CCN3CCOCC3)cc2C2=CCCCC2)[nH]1.Cl
InChIKey: TWVFKPBAWQOSPV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 458.58, ALogP 2.9, HBA 6, HBD 2, PSA 104.39, QED 0.66
Compound (SMILES): O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: WBHSWQGEGHFEDF-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 480.01, ALogP 4, HBA 6, HBD 0, PSA 62.97, QED 0.55
Compound (SMILES): O=S1(=O)CCCN1CC(O)Cn1c2cc(F)ccc2c2c(F)cccc21
InChIKey: HLSASWBSLUMYQF-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 = 319 nM (pChEMBL 6.5)
Descriptors: MW 380.42, ALogP 2.47, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(Cl)ncc2O3)c1
InChIKey: KXPRSWMVVLRBHZ-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using fluorophore/quencher-tagged peptide as substrate pretreated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.84, ALogP 3.86, HBA 6, HBD 1, PSA 82.62, QED 0.49
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CCNC4)nc12
InChIKey: RVBDGUXYQPDTTD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.36, ALogP 2.18, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(Cl)cn2)ccn1
InChIKey: VCVRXCQLVOMSMK-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.81, ALogP 4.3, HBA 4, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccnc(Cl)c1
InChIKey: CJDSBQWZSGFNTC-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.96, ALogP 6.05, HBA 5, HBD 0, PSA 49.17, QED 0.48
Compound (SMILES): COC1=CS(=O)(=O)N(C(=O)c2ccccc2)c2ccc(Oc3ccccc3Br)cc21
InChIKey: LOBOKIAZDHIWQJ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 486.34, ALogP 5.18, HBA 5, HBD 0, PSA 72.91, QED 0.51
Compound (SMILES): COc1cccc(C(=O)CCCN2CCC(Cc3ccccc3)CC2)c1.Cl
InChIKey: WWRFRWPYYDPWIB-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.49, ALogP 4.61, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CC(=O)n1nc(C)c(-c2ccc(C)c(C)c2)c1N
InChIKey: AIENNXYTHHWJIA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.72, HBA 4, HBD 1, PSA 60.91, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: FZGNWEGAXHNBPT-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1181.18
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3ccn[nH]3)n2)CC1
InChIKey: JPXUIUIQYJBYGI-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 413.42, ALogP 4.24, HBA 6, HBD 3, PSA 91.41, QED 0.64
Compound (SMILES): CC(C)Oc1cccc(-c2cn3c(n2)CCC3)c1
InChIKey: VYEYXWPFGSQWDX-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 242.32, ALogP 3.28, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): COc1ccc2cc(C(C)c3nnc(-c4ccc(O)cc4)o3)ccc2c1
InChIKey: HFZLCNDKTHEBPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by colorimetric based ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 346.39, ALogP 4.76, HBA 5, HBD 1, PSA 68.38, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1OC(=O)[C@H]1C1CCCC1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIKey: SEUBKLXDQGIICQ-MYGLTJDJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta5 subunit in human Jurkat cell lysate using Suc-LLVY-AMC as substrate pretreated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.58, ALogP 2.74, HBA 6, HBD 2, PSA 110.8, QED 0.51
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc(C(F)(F)F)cc2)c1C(OC(C)(C)C)C(=O)O
InChIKey: CGPRMCRUNRKBNJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 417.43, ALogP 6.17, HBA 3, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3s2)cc1
InChIKey: YXWORKAWBWITGQ-KPKJPENVSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF using histone H4 substrate by radioactive acetylation assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 406.96, ALogP 5.15, HBA 4, HBD 0, PSA 50.27, QED 0.57