lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2Cl)cn1
InChIKey: BUVUGYVWVBFUMI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 363.83, ALogP 2.68, HBA 7, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): Clc1ccc(-c2nnc(N3CCOCC3)n2-c2ccccc2)cc1
InChIKey: NPFQMRVODJKPRD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.81, ALogP 3.42, HBA 5, HBD 0, PSA 43.18, QED 0.73
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: GRJLEHXFGBGWMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.61, ALogP 5.16, HBA 5, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CJYGTSPFGMKIEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ASV & NPG EGFR Exon 20 Insertion Mutations: A compound's ability in selectively inhibiting EGFR exon 20 insertion mutations can be assessed using Ba/F3 cells, a murine pro-B cell line, which have been transduced with EGFR exon 20 insertions. An expression vector, pLVX-IRES puro (Clontech) coding for human EGFR exon 20 insertions NPG (H773_V774insNPG) or ASV (V769_D770insASV), was transfected into HEK293 cells by the Trans-Lentiviral ORF Packaging System (Thermo Scientific), to produce virus encoding EGFR exon 20 insertions. Ba/F3 (DSMZ) cells maintained in RPMI 1640 medium supplemented with 10% fetal bovine serum, 200 μM L-glutamine/200 μg/mL penicillin/200 μg/mL streptomycin (Life Technology) and 10 ng/mL IL-3 (R&D system), were infected by EGFR Exon20 virus and subsequently selected by puromycin (Life Technology) selection and IL-3 depletion. Ba/F3 cells expressing EGFR exon 20 insertions (named Ba/F3-EGFR-Exon20-NPG or Ba/F3-EGFR-Exon20-ASV) can proliferate in the absence of IL-3. The anti-proliferative activity of compounds were determined as follows: BaF3-EGFR-Exon20 cells (NPG or ASV) seeded in 96 well plates (2500 cells/well) were treated with test compound (dissolved in DMSO) at a series of concentrations (4-fold dilution, top concentration: 10,000 nM). The plates were incubated for 72 h in a 37° C. incubator with 5% CO2, and the number of viable cells in each well were measured indirectly by CellTiter 96® Aqueous One Solution Cell Proliferation Assay (Promega) This assay is a colorimetric method for determining the number of viable cells through measurement of their metabolic activity by detection of enzymatic conversion of tetrazolium salts into blue formazan derivatives. Reagent (20 μL) was added into each well, and the plates were returned to the incubator for 2 h. The absorbance in each well was then measured at 490 nm using an Envision plate reader (Perkin Elmer). IC50 values were calculated by determining the concentration of compound required to decrease the MTS signal by 50% comparing to the DMSO control in best-fit curves using Microsoft XLfit software or Accelrys Pipeline Pilot.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 611.75, ALogP 5.87, HBA 10, HBD 2, PSA 113.85, QED 0.14
Compound (SMILES): O=C(OCC1CCCO1)c1cccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)c1
InChIKey: MSDPZTKHHNBQPY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2 in rat A7R5 cells assessed as MLC phosphorylation at T18/S19 by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.54, ALogP 3.98, HBA 6, HBD 2, PSA 79.48, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)CC(C)CN2S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: LDFSKKHMAAQOGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 1186 nM (pChEMBL 5.929999828338623)
Descriptors: MW 471.62, ALogP 4.25, HBA 5, HBD 1, PSA 76.07, QED 0.72
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)C
InChIKey: WLQPDPNHDWWSNV-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 2836 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.78, ALogP 4.86, HBA 6, HBD 1, PSA 78.15, QED 0.51
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIKey: WSKICYYWJICJCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by 33P-ATP radiolabeled assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCCCn3cc(CCCCN4CCC5(CC4)OCc4ccccc45)c4ccccc43)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: VKTMFMIRJHBYDG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 951.38, ALogP 13.78, HBA 5, HBD 1, PSA 52.75, QED 0.04
Compound (SMILES): CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)CCc3cccc(C(F)(F)F)c3)ccc21
InChIKey: IOEFWCOWBKDSQX-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Allosteric antagonist activity at human FSHR expressed in CHO cells assessed as inhibition of FSH-induced activity incubated for 4 hrs by CRE-luciferase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.53, ALogP 6.34, HBA 2, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4ccc(O)cc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: HHRQVHZZLFKWRK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.21, ALogP 2.75, HBA 7, HBD 2, PSA 116.7, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)ccc2c1
InChIKey: PUVWEAKPYMXMQX-IYARVYRRSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.45, ALogP 3.91, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)c(C)c2)cc1
InChIKey: PKZFLZPUFVUWSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 4.74, HBA 5, HBD 2, PSA 71.84, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3nc(NN)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: XCCCFEGJPRCHRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.52, ALogP 0.42, HBA 10, HBD 3, PSA 148.13, QED 0.46
Compound (SMILES): COCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
InChIKey: JWUVROKCRSMKBC-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.46, ALogP 2.09, HBA 6, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc2c(c1)n(Cc1cccnc1)c(=O)c1cncn12
InChIKey: HRCUSGLGVAUZHK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 332.41, ALogP 3.39, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: AURNDRDGFOEYTM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 544.66, ALogP 4.48, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc21
InChIKey: BIOWHXBDXVYCER-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.54, ALogP 5.95, HBA 4, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: QWIRXDIPYJQDHJ-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 311.38, ALogP 2.07, HBA 4, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): Cc1nc2c(N)nc3ccccc3c2s1
InChIKey: LYXUZFHABUMMBT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 215.28, ALogP 2.74, HBA 4, HBD 1, PSA 51.8, QED 0.63
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OC(F)F)C[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: SGWOUDFBKVSCMD-VNRYTLISSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 522.56, ALogP 5.18, HBA 6, HBD 1, PSA 71.47, QED 0.46
Compound (SMILES): Cc1csc([C@]2(CN)[C@@H]3CCN(c4cnc5c(-c6cccc(Cl)c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: BDJJZYXDJQVPIV-ALLJEULLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.43, ALogP 4.44, HBA 7, HBD 2, PSA 96.61, QED 0.44
Compound (SMILES): CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3cccc(NC(=O)/C=C/CN(C)C)c3)[nH]c12
InChIKey: MQPYAXPCLQILKZ-FMIVXFBMSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin ) by Alphalisa analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 547.7, ALogP 4.78, HBA 7, HBD 2, PSA 99.79, QED 0.25
Compound (SMILES): CC(C)=CCOc1cc(OCc2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: LORCUIOLOBKURE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma LBD (unknown origin) assessed as increase in recruitment of coactivator RAP250 to PPARgamma LBD by TR-FRET-based nuclear receptor coactivator assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.49, ALogP 6.38, HBA 4, HBD 0, PSA 48.67, QED 0.33
Compound (SMILES): N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: BZKOBLHHRSTMHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 363.46, ALogP 2.67, HBA 5, HBD 3, PSA 105.27, QED 0.41
Compound (SMILES): COc1ccc2c(=O)c(N3CCN(c4ccccc4)CC3)coc2c1
InChIKey: LSMPLNBXMMFNHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 336.39, ALogP 3.13, HBA 5, HBD 0, PSA 45.92, QED 0.74
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIKey: PQMAMDUBYCMNAT-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.49, ALogP 3.62, HBA 7, HBD 1, PSA 96.22, QED 0.67
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2n1C(C)C
InChIKey: NOWVRPHFPYFSDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/del (746 to 750 residues) mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 438.52, ALogP 3.06, HBA 10, HBD 1, PSA 120.48, QED 0.49
Compound (SMILES): CC(C)C[C@H](CN)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: QWOFHSCQDREXBV-CQSZACIVSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.47, ALogP 3.18, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: LUNBMHTZRGMBAK-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.27, ALogP 2.5, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC(O)(CCCCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: XUNJTOBNDGNRSB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 415.53, ALogP 5.17, HBA 3, HBD 2, PSA 60.77, QED 0.52
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1Cl
InChIKey: WZOZHIFJAHRPDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.24, ALogP 4.87, HBA 6, HBD 1, PSA 64.86, QED 0.54
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(F)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: KNZHQPGRWNNTAZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.88, ALogP 4, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): CN(CCOC(c1cccs1)c1ccnn1C)Cc1ccccc1
InChIKey: BFBXGOCDVLAVMA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 341.48, ALogP 3.72, HBA 5, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CC(C)c1nn(C(C)C)c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc12
InChIKey: WGQWOAUHLRBBJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del (746 to 750) mutant autophosphorylation in human PC-9 cells harboring harboring EGFR del (746 to 750) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 466.57, ALogP 3.87, HBA 10, HBD 1, PSA 120.48, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nnc1OCc1cccnc1
InChIKey: QZBNNHRSODKXNR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 274.33, ALogP 1.64, HBA 7, HBD 2, PSA 98.84, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12
InChIKey: JSEXADIMPQQDMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.91, ALogP 3.94, HBA 3, HBD 2, PSA 57.36, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1
InChIKey: BVTSTKMBRXFWAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 411.91, ALogP 4.34, HBA 4, HBD 1, PSA 75.76, QED 0.69
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)c(NC)c2)c2ncccc12
InChIKey: UMEZMLGRPLAVMT-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 502.55, ALogP 3.97, HBA 7, HBD 3, PSA 130.51, QED 0.32
Compound (SMILES): COC(=O)N1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)n2)cc(N2CC3CC2C3)n1
InChIKey: APYQWPISTZCVOT-MOQPVCNJSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.48, ALogP 2.35, HBA 9, HBD 1, PSA 109.94, QED 0.7
Compound (SMILES): Cc1cccc(C)c1[Se]CC(C)N
InChIKey: ODELKMGNTMYKNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 242.22
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)N(CCCCCC(=O)O)[C@@H](CCCCN)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](CCCNC(=N)N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LSXXWLARMXXMGZ-QJRONVNXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity against CXCR4 in human SUP-T1 cells assessed as inhibition of SDF-1alpha-induced cell migration preincubated with cells for 30 mins followed by incubation with SDF-1alpha for 3 hrs by CellTiter-96 reagent based transwell assay
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 2846.36
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(C5CC5)ccc4n3)cn2)CC1
InChIKey: QBLQNGARHPOXKR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 419.53, ALogP 4.04, HBA 8, HBD 1, PSA 80.99, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(C)CC4)CC3)cc2)cc1
InChIKey: GPWPWQYEHFUXOH-UHFFFAOYSA-N
Target: 7-dehydrocholesterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBM7
Assay: Inhibition of DHCR7 (unknown origin)
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 412.6, ALogP 4.55, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(C(=O)NO)cc2)[C@H]1c1cccnc1
InChIKey: HGCZGYHCBRKJNB-NRFANRHFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 2, PSA 65.46, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): COc1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1OC
InChIKey: NIXWPEDNSULKIR-DZGCQCFKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal 6His-tagged IDH1 R132H mutant expressed in Escherichia coli Rosetta2 (DE3) assessed as effect on intracellular 2-HG level incubated for 60 mins in presence of alpha-ketoglutarate and NADPH by LC/MS/MS analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.45, ALogP 3.65, HBA 7, HBD 1, PSA 85.81, QED 0.78
Compound (SMILES): FC1(F)CCC(Nc2nccc(-c3cn[nH]c3C3(C(F)(F)F)CC3)n2)CC1
InChIKey: HVFSLBAIXMNNCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 387.36, ALogP 4.45, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)nc1
InChIKey: ASWRPDYMCAZWTN-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.4, ALogP 2.83, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5ccncc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: FZCOANZFSQVZEL-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from Sprague-Dawley rat brain membrane histamine H3 receptor assessed as inhibition constant incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): Nc1nc2c(O)cc(Br)cc2s1
InChIKey: BDPNQSDLTBROFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Binding affinity to hexa-histidine tagged NSD1 SET domain (unknown origin) assessed as dissociation constant
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 245.1, ALogP 2.35, HBA 4, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: JTGAPMTVCFCVHL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.53, ALogP 4.55, HBA 4, HBD 1, PSA 79.62, QED 0.65
Compound (SMILES): Cc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12
InChIKey: KSKVORJZAARSNB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 expressed in human Flp-In-293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Lance cAMP assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 210.21, ALogP 0.85, HBA 4, HBD 2, PSA 78.86, QED 0.63
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cccc(F)c2)CCC1(O)c1cccc(O)c1
InChIKey: JLEVPQVXCODVDU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 126.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 386.47, ALogP 2.37, HBA 4, HBD 2, PSA 64.01, QED 0.83
Compound (SMILES): Nc1nc2ccc(-c3ccc(O[C@H]4C5CCN(CC5)[C@@H]4Cc4cccnc4)nn3)cc2s1
InChIKey: NZGNBOYHACXVNU-OFNKIYASSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.56, ALogP 3.81, HBA 8, HBD 1, PSA 90.05, QED 0.5
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc2ccccc2c1
InChIKey: QFLSSUKEWQOPQO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.04, ALogP 6.2, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CN(C)C2)cc1OC
InChIKey: WZQHMNKRSBEMFP-IBGZPJMESA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.61, ALogP 2.33, HBA 8, HBD 4, PSA 108.56, QED 0.4
Compound (SMILES): Cc1ccc(-c2nonc2NC(=O)COc2ccc(Cl)c(C)c2)cc1C
InChIKey: OTKRBDVGBXGJNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.82, ALogP 4.33, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1nn(C)c2ccc(N(CC3CCCC3)C(=O)NCCCn3cncc3C)cc12
InChIKey: SVYLHTBEBXIUEE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.55, ALogP 4.18, HBA 5, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): COc1ccc2cc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)nnc2c1
InChIKey: ZMMYGECAVRRFIL-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.43, ALogP 2.7, HBA 5, HBD 2, PSA 84.34, QED 0.89
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: DJAGWSNSAWJXLX-ZDUSSCGKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(Cl)cc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: IOLLWTLQKNSFOR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.84, ALogP 4.54, HBA 4, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1)C(C)C
InChIKey: IAUHCCLJWGWJJD-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 400.87, ALogP 3.24, HBA 6, HBD 1, PSA 78.15, QED 0.64
Compound (SMILES): CN1CCC(n2cc(Nc3nc(OC4(C)CC4)c4nc(-c5ccnnc5)ccc4n3)cn2)CC1
InChIKey: MAXYLZJMEDMWHF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.54, ALogP 3.62, HBA 10, HBD 1, PSA 106.77, QED 0.46
Compound (SMILES): CCCCNc1nc(N)nnc1OC
InChIKey: OSTPVHDXAPPYDI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 (unknown origin)
Measurement: EC50 = 17490 nM (pChEMBL 4.760000228881836)
Descriptors: MW 197.24, ALogP 0.67, HBA 6, HBD 2, PSA 85.95, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(=O)c1ccccc1n2CCCCCCn1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: DJNZZNYZBBSJAV-IJEKCQKQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by ellman's method
Measurement: IC50 = 65610 nM (pChEMBL 4.179999828338623)
Descriptors: MW 568.63, ALogP 1.33, HBA 12, HBD 4, PSA 161.32, QED 0.14
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)c(Cl)c(C(F)(F)F)c1
InChIKey: ZIZWFKJJDPNAKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.83, ALogP 5.54, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(B3C=CC=CN3)cc2)CC1
InChIKey: RMTPRUDYXUMNAZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.39
Compound (SMILES): CCC(C)(C)c1ccc2c(c1)OC(C)(C)C1CC=C(C)CC21
InChIKey: YSHKYTNQWIZJFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 298.47, ALogP 5.99, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4C3CCC3)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: WCSJJORVBKHALX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.29, ALogP 2.93, HBA 8, HBD 1, PSA 118.47, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccc(Br)o1)C2=O
InChIKey: UJKXUNOFSDTDGU-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 319.15, ALogP 3.87, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: LTXOGFJVXRRVQM-OFEZXSGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.85, ALogP 0.22, HBA 13, HBD 2, PSA 198.13, QED 0.3
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CNC2CNC2)cc1OC
InChIKey: NHTDVLDKYWFTLX-SFHVURJKSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.58, ALogP 1.99, HBA 8, HBD 5, PSA 117.35, QED 0.35
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1Cl.[Na+]
InChIKey: AJSYCPSJYLTWHY-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 553.01, ALogP 8.24, HBA 5, HBD 2, PSA 101.66, QED 0.21
Compound (SMILES): O=C(NO)c1cccc(Cn2ncnc2-c2ccccc2)c1
InChIKey: XYBAVUAXOLAJFK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 18315 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: UHZOUSUGNFTACG-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 HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 643.88, ALogP 5.82, HBA 8, HBD 0, PSA 78.22, QED 0.18
Compound (SMILES): CC[C@H](C)c1nc2c(N)nc3ccccc3c2s1
InChIKey: PZGJETZMHQPUSH-QMMMGPOBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 257.36, ALogP 3.94, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): CCCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCN3CCCCC3)c2n1
InChIKey: LWILLEZKQHITHT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): O=C(NO)c1cn(C2CCN(C(=O)Cc3ccc4ccccc4c3)CC2)nn1
InChIKey: VDICYJQVOFOYHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 1.96, HBA 6, HBD 2, PSA 100.35, QED 0.53
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LHACSBHNBCYXMS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as TFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.51, ALogP 2.54, HBA 7, HBD 2, PSA 102.06, QED 0.62
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2C(=O)NCCO[N+](=O)[O-])C1
InChIKey: OVUITCZDHHCZJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE incubated for 10 mins by Ellman's method
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.46, ALogP 2.62, HBA 6, HBD 1, PSA 89.64, QED 0.37
Compound (SMILES): O=C(c1cccs1)c1sc(N(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: ITCJKVWKDIXCRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate preincubated for 5 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.57, ALogP 7.71, HBA 5, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): CC1(C)COc2ccc(F)cc2CNc2ccc3ncc(n3n2)C(=O)N1
InChIKey: UQCBXWVFQJXMFC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK G1202R mutant (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 355.37, ALogP 2.38, HBA 6, HBD 2, PSA 80.55, QED 0.65
Compound (SMILES): O=C(CS)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: CZDSEQUNZGMJPF-MJBXVCDLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Binding affinity to neutral endopeptidase (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 348.42, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): O=C(Cn1cnc(C2CC2)n1)N1CCN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)C[C@H]1CO
InChIKey: DAFKTUHZZXUBLN-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.5, ALogP 2.82, HBA 10, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)Cc2c([nH]c3ccccc23)CN([C@@H](CCCCN)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIKey: TVDHJWHHMJAOCK-QOSLDAFVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human somatostatin receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 647.78, ALogP 0.52, HBA 7, HBD 7, PSA 212.74, QED 0.12
Compound (SMILES): CCOc1ccc(F)c(N2CC[C@@H](Oc3ccc(N4C[C@H](OCCCOC)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c1
InChIKey: NZLOVHNRCBOONY-FTYUDISHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 558.69, ALogP 5.24, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cnccc3c2)CC1
InChIKey: KAVVLBDSOAFSRA-SHTZXODSSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 2, PSA 75.11, QED 0.91
Compound (SMILES): Cn1c2ccccc2c2cc[n+](-c3ccc(Cl)cc3)cc21
InChIKey: AYDVADIGEZQAHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.78, ALogP 4.26, HBA 1, HBD 0, PSA 8.81, QED 0.46
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ncccc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: FHWBYMRBWPGYDL-HXUWFJFHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.49, ALogP 4.21, HBA 6, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): N[C@@H](CC/C=C/B(O)O)C(=O)O
InChIKey: PZHKTUVCRZTDBK-FYTLMZHYSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant ARG2
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 172.98
Compound (SMILES): C[C@H]1CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: ZUVPRDWNBVOFCM-XJKSGUPXSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.52, ALogP 1.99, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@]([2H])(F)C2
InChIKey: SCLLZBIBSFTLIN-HYHLZPTNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GTP bound KRAS G12D mutant in human GP2d cells assessed as reduction in pERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): C[C@@H](CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCN(C)CC4)ccc3c2=O)CC1)c1ccccc1
InChIKey: QLBYDWATOPNXBG-DEOSSOPVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 574.73, ALogP 2.52, HBA 8, HBD 2, PSA 111.01, QED 0.4
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: OZMINXGQAXYZSF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells assessed as desensitization of zaprinast induced DMR response incubated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 790.59
Compound (SMILES): CC(=O)C1CCN(CCCOc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](N4CCCC4)CC[C@@H]23)CC1
InChIKey: JZHDMAKZPRQFAR-KQLGDFJMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 492.75, ALogP 6.08, HBA 4, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cncc(NC[C@H](O)c4ccccc4)c3)cc12)c1ccccc1
InChIKey: OSTSMXLBOZDZHJ-VWLOTQADSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 449.51, ALogP 5.02, HBA 5, HBD 4, PSA 102.93, QED 0.28
Compound (SMILES): Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NC1CCCCC1
InChIKey: YOHLTWMPXNQOAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 554.57, ALogP 6.21, HBA 5, HBD 1, PSA 53.4, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: HLUXTGTURXBMGU-DCBLBBIQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as ERK phosphorylation incubated for 2 hrs by Alphascreen surefire method
Measurement: EC50 = 5864 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1090.35
Compound (SMILES): CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(OC)c1
InChIKey: GUUQXMDBAHSFGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 366.4, ALogP 2.89, HBA 6, HBD 2, PSA 80.65, QED 0.57