lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NC(C)c3cccc(Cl)c3)c2c1
InChIKey: JSIKYNTTYKKROP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 534.11, ALogP 5.41, HBA 8, HBD 1, PSA 73.56, QED 0.32
Compound (SMILES): CCCc1nc2c(C(=O)NCCO)cccc2n1Cc1ccc2c(c1)COc1ccccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: AYUWEBLWVHNGJE-TURZUDJPSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4-fused human PPARgamma transfected in HEK293BENA cells after 24 hrs by steady glo-luciferase reporter gene assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 565.63, ALogP 4.31, HBA 8, HBD 3, PSA 135.27, QED 0.26
Compound (SMILES): NCCCCCCCCNC(=O)COc1ccc2c(c1)c(C(=O)c1cccc3ccccc13)cn2CCN1CCOCC1
InChIKey: WLNBBLLIHSJPAH-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 584.76, ALogP 5.15, HBA 7, HBD 2, PSA 98.82, QED 0.14
Compound (SMILES): COC(=O)NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1Cl
InChIKey: UZZNXVHZUFXIKA-QFIPXVFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 475.95, ALogP 4.36, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): c1nc(-c2cnsc2)c2cnn(CCN3CCCCC3)c2n1
InChIKey: OBOSSIOQXBMJCW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.42, ALogP 2.44, HBA 7, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): O=c1cc(Sc2cccc(-c3ccc(F)cc3)c2)[nH]c(=O)n1O
InChIKey: OARQEMCHUOOBCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 330.34, ALogP 2.73, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2OCCCCn2ccnc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: OWCPXPMKARQYQN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.61, ALogP 5.9, HBA 8, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): CCOCn1c(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)cc(=O)n(O)c1=O
InChIKey: XQJQICSFZPCXBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 404.82, ALogP 3.29, HBA 6, HBD 1, PSA 73.46, QED 0.64
Compound (SMILES): COc1cccc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)c1
InChIKey: FBFOXSGXSKNSIC-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.5, ALogP 1.59, HBA 7, HBD 1, PSA 99.4, QED 0.64
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1
InChIKey: FXTBLDWXLZMPPV-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.88, ALogP 3.96, HBA 7, HBD 2, PSA 110.28, QED 0.47
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: NGZDNRJEFKSLOD-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 632.89, ALogP 6.49, HBA 5, HBD 0, PSA 68.2, QED 0.09
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FGXLEECGXSDIMM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human neutrophils assessed as decrease in LT biosynthesis preincubated for 10 mins followed by Ca2+-ionophore A23187 stimulation and measured after 10 mins by HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.37, ALogP 7.13, HBA 4, HBD 2, PSA 63.25, QED 0.33
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: FOLXSEMOHDUPCN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEK293T cells by radioligand binding assay
Measurement: Ki = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 524.96, ALogP 7.15, HBA 3, HBD 1, PSA 26.71, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1
InChIKey: HKLVEBJXKKXAOC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1 as substrate after 10 mins in presence of NADPH by radio-flow detector based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.34, ALogP 4.78, HBA 4, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCc3ccc(Cl)cc3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: GFCIWYCBLSTIPE-BHVVLZKISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1024.73
Compound (SMILES): O=C(O)c1ccnc(-c2cn(Cc3cccc(-c4ccccc4)c3)cn2)c1
InChIKey: IGXZIIVCDBVBSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 355.4, ALogP 4.36, HBA 4, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2[C@@H]3CC[C@H]2C[C@@H](N)C3)cn1
InChIKey: JIYXQJVMEKXTDD-QDMKHBRRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 601.62, ALogP 4.23, HBA 10, HBD 4, PSA 167.95, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=S)NCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XSBWEJGEIZAGHO-DFPPRZEMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 764.88, ALogP 1.57, HBA 12, HBD 4, PSA 215.97, QED 0.12
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccn[nH]4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: FBCJMPWAGHWXHF-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Fluorescence Polarisation (FP) Homogeneous Assay: USP7 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide ubiquitin-Lys-TAMRA substrate (U-558, Boston Biochem). Full-length USP7 was purchased from Boston Biochem (His6-USP7FL, E-519). Unless otherwise stated, all other reagents were purchased from Sigma-Aldrich. Enzymatic reactions were conducted in black flat-bottom polystyrene 384-well plates (Nunc) and 15 μL total volume. USP7 (2.5 nM, 5 μL) was incubated in assay buffer (50 mM HEPES (pH 7.2), 150 mM NaCl, 0.5 mM EDTA, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (5 μl). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using a Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 to 0.1 μM, 8 dp curve). Following incubation at room temperature for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (250 nM, 5 μL). FP was measured every 15 min over a period of 1.5 h (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm.
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 475.55, ALogP 2.07, HBA 8, HBD 2, PSA 121.93, QED 0.44
Compound (SMILES): CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
InChIKey: CAKFDDIAFHTZIJ-WPDLWGESSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of (+/-)-[3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membranes after 30 mins by beta counting analysis
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.54, ALogP 5.89, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c([N+](=O)[O-])c1
InChIKey: YRXZSSWEDACJGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 488.32, ALogP 3.63, HBA 6, HBD 4, PSA 164.66, QED 0.22
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2/C=C/c2ccc(F)cc2)c1
InChIKey: MFXLJRSRCQXMLR-DAFODLJHSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 433.41, ALogP 4.99, HBA 5, HBD 1, PSA 77.24, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: SGKUHHCLFPTEIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 453.91, ALogP 5.54, HBA 6, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CN1C(=O)/C(=C\c2ccc3c(c2)OCO3)N=C1N
InChIKey: PKEDBIGNILOTHW-XBXARRHUSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 245.24, ALogP 0.54, HBA 5, HBD 1, PSA 77.15, QED 0.73
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Br)cc3)nn2)n1-c1ccc(Cl)cc1
InChIKey: VHRQAKNKYZLOMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.83, ALogP 5.67, HBA 7, HBD 0, PSA 65.6, QED 0.22
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OC/C=C(\C)CCC=C(C)C)c3)coc2c1
InChIKey: JQZUGRQYFYQMCE-XDHOZWIPSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 21220 nM (pChEMBL 4.670000076293945)
Descriptors: MW 464.56, ALogP 6.56, HBA 6, HBD 0, PSA 67.13, QED 0.32
Compound (SMILES): Cc1cccc(Nc2c(N)sc3ccccc23)c1C
InChIKey: NAJYMRZVKNXWFN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.38, ALogP 4.84, HBA 3, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)ccn1
InChIKey: UDPIYDLIPGHOFT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.34, ALogP 3.3, HBA 9, HBD 2, PSA 117.23, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)Nc2cc(S(N)(=O)=O)ccc2O)cc1
InChIKey: SDMONTDKVXKVIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 771.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 335.39, ALogP 2.25, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): O=C(CCP(=O)(O)O)N1C[C@H](OCCP(=O)(O)O)[C@H](n2cnc3c(O)ncnc32)C1
InChIKey: OIFWNEDTTIIVSG-ZJUUUORDSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis recombinant N-terminal 6His-tagged HGPRT expressed in Escherichia coli BL21 (DE3) using fixed concentration of guanine and variable concentrations of PRib-PP as substrate by spectrophotometric analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465.3, ALogP -0.95, HBA 9, HBD 5, PSA 208.43, QED 0.3
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)c1
InChIKey: PEKCODXRCQZWOA-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 R132C 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 486.4, ALogP 5.96, HBA 6, HBD 2, PSA 75.62, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC(CCCCN)CC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: MMQGVOPSRJHGEW-GEUSAECCSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 9.515 nM (pChEMBL 8.020000457763672)
Descriptors: MW 3574.11
Compound (SMILES): CC(=O)c1ccc(OCc2ccccn2)c(-c2ccc(F)cc2)c1
InChIKey: DGTPJMACCCATAN-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human FLAG/His6-tagged Aurora-B (2 to 344 residues)/GST-tagged INCENP preincubated for 30 mins followed by 5FAM-PKA-tide substrate addition after 120 mins by fluorescence polarization assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.35, ALogP 4.67, HBA 3, HBD 0, PSA 39.19, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(Cc3cc(=O)n(O)c(=O)[nH]3)c2)ccc1F
InChIKey: ZIKFJEGMTKLCAX-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Escherichia coli JM109 assessed as decrease in extension of 18 nucleotide DNA primer annealed to 100 nucleotide DNA template measured after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.33, ALogP 2.48, HBA 4, HBD 2, PSA 75.09, QED 0.73
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCC(Oc3ccc(Cl)cc3)CC2)C1=O
InChIKey: LIMXTEILSDCZAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 21470 nM (pChEMBL 4.670000076293945)
Descriptors: MW 475.95, ALogP 3.15, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): COc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(SC)ncc32)cc1
InChIKey: SJGVDZUEKGHLFJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using STK S2 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 2681.5 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.42, ALogP 3.46, HBA 7, HBD 2, PSA 88.08, QED 0.43
Compound (SMILES): c1ccc2c(CCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: GLANJAZZAHZVGE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 519.78, ALogP 9.32, HBA 3, HBD 1, PSA 37.81, QED 0.19
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCCCCC(=O)O)cccc23)cc1
InChIKey: WGALBHNNJFJVCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 4.94, HBA 6, HBD 1, PSA 86.99, QED 0.32
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ODWRKVSHVHKBSL-FBCYGCLPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 485.62, ALogP 5.59, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccc(Br)cc1)CC2
InChIKey: ZKVLCVQFJYHODC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D2 receptor expressed in fibroblasts
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 433.35, ALogP 3.73, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OC2CCc3cc(F)ccc32)c1
InChIKey: ZPFAMOBPFNYKFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 339.33, ALogP 3.17, HBA 5, HBD 1, PSA 77.24, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGUANHCNVQFXGF-IMNFJDCFSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AVPIAQKSEK-biotin from cIAP2 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 = 364.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 587.61, ALogP 0.2, HBA 6, HBD 6, PSA 191.16, QED 0.18
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NC3CCC3)nc(NC3CCC3)n2)n1
InChIKey: PVIJXHIYMYVGOF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.38, ALogP 3.88, HBA 6, HBD 2, PSA 75.62, QED 0.84
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: LUBXXVBEWNTQCJ-HSZRJFAPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.49, ALogP 4.19, HBA 4, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(CSC(=S)N(C2CCCCC2)C2CCCCC2)N(C)C(=O)NC1c1ccccc1
InChIKey: SFSDEZDBRRMTRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 529.77, ALogP 6.19, HBA 5, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): COC(OC)c1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YSFQYSLOBUGVPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to recombinant N-terminal His6-tagged P110alpha catalytic domain (unknown origin) after 1 hr by TR-FRET displacement assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.47, ALogP 0.48, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): CNc1cc(Nc2c(F)c(F)cc(F)c2F)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
InChIKey: HNSFAKGAIZARCR-SFHVURJKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.37, ALogP 1.54, HBA 8, HBD 5, PSA 123.81, QED 0.28
Compound (SMILES): O=C(N1CCC=C[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FKQUPBBZHZMZAO-VWLOTQADSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of recombinant human ABHD6 expressed in HEK293 cells by AmplifuTM red dye based fluorescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.52, ALogP 5.45, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: GDFZQTWVTPRZJP-OYDLWJJNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.65, ALogP 5.01, HBA 7, HBD 2, PSA 75.44, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: DCWUVJZMPMGMGJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.27, ALogP 5.63, HBA 3, HBD 2, PSA 62.32, QED 0.43
Compound (SMILES): CC1(C)CC(=O)N(CCCCN2CCN(c3cccc4sccc34)CC2)C(=O)C1
InChIKey: JCZNKERBZDGLBM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CC(Cn1cnc(-c2cc(C(=O)O)ccn2)c1)N1CCCC1
InChIKey: AXQRVZDNIHSEAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 300.36, ALogP 2.13, HBA 5, HBD 1, PSA 71.25, QED 0.92
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(CC)s3)N2C1=O
InChIKey: MHKSTLAWFJQTLC-WIYYLYMNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE1A expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.54, ALogP 4.87, HBA 3, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NCCN2CCCCC2)c(OCCN2CCCCC2)c1
InChIKey: HSRNSTPKAZVUJH-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 42) level after 24 hrs by ELISA method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.7, ALogP 5.18, HBA 5, HBD 1, PSA 30.98, QED 0.5
Compound (SMILES): CCc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: GLENMCKMNRZFCT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.84, ALogP 6.18, HBA 4, HBD 2, PSA 64.08, QED 0.44
Compound (SMILES): COCCOCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIKey: SIMAKTBXLAZEHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: cAMP Assay : Cells plated the day prior to the assay in clear bottom plates were viewed on an inverse microscope to ensure confluency in the range of 60-75%. The following mixtures and buffer solutions were prepared: (a) Buffer 1: HBSS (Mediatech Cat#21-023-CV) with 5 mM HEPES (1 mM stock, Gibco BRL Cat#15630-056) and 0.1% BSA (7.5% stock, Invitrogen Cat#15260-037); (b) Buffer 2: 0.5 mM IBMX (200 mM stock in DMSO, Sigma 15879) in Buffer 1; (c) 1 μM cAMP Standard (50 μM stock, Perkin Elmer Cat# AD0262) diluted in Buffer 2 and serially diluted in Buffer 2, 12 doses @ ½ dilutions resulting in a dose range of 1 μM to 0.5 nM; (d) d2 labelled cAMP (CisBio HTRF Detection Kit Cat #62AM4PEB reconstituted with 6 mL d-H2O) diluted 1/20 with lysis buffer (CisBio HTRF Detection Kit Cat #62AM4PEB); (e) anti-cAMP (CisBio HTRF Detection Kit Cat # 62AM4PEB reconstituted with 5 mL d-H2O) diluted 1/20 with lysis buffer (CisBio HTRF Detection Kit Cat #62AM4PEB); and (f) Forskolin (Sigma Cat# F6886, 10 mM in DMSO) diluted first in DMSO to 1 mM and then to 1.5 μM in Buffer 2.
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 800.72, ALogP 7.52, HBA 9, HBD 1, PSA 108.45, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: RCLZNVUFTLOILJ-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 462.68, ALogP 6.03, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCn4cc(CN(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)Cc5ccccc5)nn4)cc3)cc(=O)c2c1
InChIKey: OYXBXNPLVSLBAG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 818.93, ALogP 8.33, HBA 12, HBD 0, PSA 131.29, QED 0.07
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccccc4Cl)c(N)oc23)ccn1
InChIKey: BFEGLKAENRYWFL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 393.83, ALogP 4.23, HBA 6, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: HYWYLMGTJKVLKB-BWBFMJMBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat CD73 using [3H]-AMP as substrate by radiometric assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 507.33, ALogP -0.83, HBA 10, HBD 6, PSA 213.13, QED 0.18
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: BFWRMDLGCDPIDE-RHRNTDMRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Mus musculus
UniProt: P26883
Assay: Inhibition of FKBP12 in mouse T cells assessed as reduction in cell proliferation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 949.24, ALogP 7.28, HBA 12, HBD 4, PSA 201.99, QED 0.13
Compound (SMILES): CCCCCc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: BKTWCTYUIOVAII-HTAPYJJXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human EDG3-Ga15-bla expressed in HEK293T cells after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.54, ALogP 4.72, HBA 5, HBD 3, PSA 105.67, QED 0.4
Compound (SMILES): Fc1ccccc1CCn1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: JCPHXPGNGSEBCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 402.36, ALogP 4.13, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): Nc1sc2ccc(Br)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VHNGQUWCWNWXSL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.66, ALogP 5.78, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): C[C@@]12CSC(=N1)c1csc(n1)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](CCCCNC(=O)O[C@@H]1CC/C=C/CCC1)NC2=O
InChIKey: LUPYACIUYLGDJP-ATRICVITSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG or His-tagged full length recombinant human HDAC2 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 677.92, ALogP 4.47, HBA 11, HBD 4, PSA 148.08, QED 0.13
Compound (SMILES): O=c1cc(-c2ccc(OCCCc3cn(CCOCCOCCOc4ccc(-c5cc(=O)c6cc(F)ccc6o5)cc4)nn3)cc2)oc2cc(F)ccc12
InChIKey: YQFDTJKOMAIUKG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 735.74, ALogP 7.23, HBA 11, HBD 0, PSA 128.05, QED 0.09
Compound (SMILES): COc1ccc(-c2cc(CSc3nc4ccccc4c(=O)n3-c3ccc(Br)cc3)on2)cc1OC
InChIKey: NUMUEXSPNCTXEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.43, ALogP 6.11, HBA 8, HBD 0, PSA 79.38, QED 0.18
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC(=S)N2CCc3ccccc3C2)cc1
InChIKey: XLMWCZDPVMJXAC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using Fluor de Lys-Green as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 433.6, ALogP 5.1, HBA 4, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)c1cc(=O)c2cc(O)ccc2o1
InChIKey: QSZSCUZHHCRPOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 406.48, ALogP 3.53, HBA 5, HBD 2, PSA 82.78, QED 0.65
Compound (SMILES): COc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: USKNKBXRDISSHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 18.31 nM (pChEMBL 7.739999771118164)
Descriptors: MW 378.43, ALogP 2.97, HBA 6, HBD 2, PSA 81.17, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ccc(F)cn2)ccn1
InChIKey: OZMSMXIUMHBELF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbetaR1 T204D mutant (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.35, ALogP 3.78, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Cl.O=C(CCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: CVUFTIXEWABAJC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from S2R in rat liver membranes after 120 mins by scintillation counting assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.52, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)N4CCOCC4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DBKMGZXCLXCCAI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 467.89, ALogP 4.48, HBA 7, HBD 2, PSA 106.51, QED 0.46
Compound (SMILES): CCc1nn(C(C)=O)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: FZBZIEXNJSSIKB-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 298.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.91, QED 0.92
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCCCCC(=O)NCCOCCOCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: BXMPLTBZQRZKGY-LFIBNONCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1156.17
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccn4)cn23)CC1
InChIKey: PGVDDIONDGINLS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 445.95, ALogP 4.38, HBA 5, HBD 0, PSA 53.74, QED 0.47
Compound (SMILES): Fc1ccc2[nH]cc(CCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1
InChIKey: JQTBIDKOADOXPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes after 60 mins by TopCount scintillation counting method
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 399.51, ALogP 5.34, HBA 2, HBD 1, PSA 22.27, QED 0.49
Compound (SMILES): CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCCC
InChIKey: KBYKSOPUIHFIQP-WHHUABKHSA-N
Target: Sialidase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3R4
Assay: Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.53, ALogP 0.2, HBA 7, HBD 6, PSA 165.42, QED 0.21
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1OCc1ccc(Cl)c(Cl)c1
InChIKey: SOALANMPWXMLRA-MFOYZWKCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 group M subtype B reverse transcriptase p66 A502F mutant RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 26720 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.31, ALogP 5.3, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/c2nc3cc(F)ccc3s2)cc1
InChIKey: CJFYIFAIECDYDO-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.51, ALogP 4.64, HBA 4, HBD 0, PSA 50.27, QED 0.62
Compound (SMILES): FC(F)(F)c1[nH]nnc1-c1ccnc(-c2cn(CCc3ccccc3Cl)cn2)c1
InChIKey: CJVNIQLAVPEOHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG-tagged JARID1B (2 to 751 residues) expressed in baculovirus infected Sf9 cells using H3K4me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 418.81, ALogP 4.65, HBA 5, HBD 1, PSA 72.28, QED 0.51
Compound (SMILES): COc1c(Br)cc(Br)cc1C(=O)Nc1cccc(Cl)c1
InChIKey: LJMKEQPXWSLCCD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.5, ALogP 5.13, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CN(c1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCNC(=O)C3)n2c1)S(C)(=O)=O
InChIKey: VRZIKDLNPBCMBQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11168
Assay: Inhibition of human GluT2 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 482.39, ALogP 2.64, HBA 6, HBD 1, PSA 87.02, QED 0.6
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCC1)C1CCCC1
InChIKey: QBJQVDXAPVHVLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Binding Assay: Brain membrane preparation and binding assays for the σ1-receptor were performed as described (DeHaven-Hudkins, D. L., L. C. Fleissner, and F. Y. Ford-Rice, 1992, Characterization of the binding of [3H]-(+)-pentazocine to 6 recognition sites in guinea pig brain, Eur. J. Pharmacol. 227, 371-378) with some modifications. Guinea pig brains were homogenized in 10 vols. (w/v) of Tris-HCl 50 mM 0.32 M sucrose, pH 7.4, with a Kinematica Polytron PT 3000 at 15000 r.p.m. for 30 s. The homogenate was centrifuged at 1000 g for 10 min at 4° C. and the supernatants collected and centrifuged again at 48000 g for 15 min at 4° C. The pellet was resuspended in 10 volumes of Tris-HCl buffer (50 mM, pH 7.4), incubated at 37° C. for 30 min, and centrifuged at 48000 g for 20 min at 4° C. Following this, the pellet was resuspended in fresh Tris-HCl buffer (50 mM, pH 7.4) and stored on ice until use.The radioligand used was [3H]-(+)-pentazocine at 5.0 nM and the final volume was 200 μl. The incubation was initiated with the addition of 100 μA of membrane at a final tissue concentration of approximately 5 mg tissue net weight/mL and the incubation time was 150 m. at 37° C. After incubation, the membranes were collected onto pretreated glass fiber filterplate (MultiScreen-FC, Millipore), with polyethylenimine 0.1%. The filters were washed two times with 200 μA of washing buffer (50 mM Tris CI, pH=7.4) and then 25 μl of Ecoscint H liquid scintillation cocktail were added. Microplates were allowed to set for several hours and then quantified by liquid scintillation spectrophotometry (1450 Microbeta, Wallac).
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.42, ALogP 2.05, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(F)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O
InChIKey: WTRKMRFHRMFCOI-KKSFZXQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 458.47, ALogP 2.95, HBA 6, HBD 2, PSA 85.21, QED 0.63
Compound (SMILES): COc1ncc(-c2ccncc2)cc1N
InChIKey: SEBMZUMTPNGZEV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length N-terminal His-tagged Aurora A (unknown origin) using fluorescence-labeled FL-Peptide 21 as substrate after 60 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 184700 nM (pChEMBL 3.7300000190734863)
Descriptors: MW 201.23, ALogP 1.73, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)cc1Cl
InChIKey: AVLHVOUVUNJDDX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): Cc1cc(C)[n+](-c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WGNRJRHZOFAVSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase 2 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 338.37, ALogP 1.15, HBA 5, HBD 2, PSA 127.41, QED 0.49
Compound (SMILES): Cl.O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4)SC3)cc2[nH]1
InChIKey: BBWMXAQKXDLCRZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Alexa-Fluor tracer-647 by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Kd = 9415 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.41, ALogP 2.45, HBA 5, HBD 3, PSA 85.4, QED 0.69