lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: GFMJZQODAOEDNC-HNGKQYHTSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2545.97
Compound (SMILES): CO[C@@H](C)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: MUXFIGHAJRPNFA-AWEZNQCLSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N\"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 392.94, ALogP 2.59, HBA 6, HBD 2, PSA 83.3, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N3CC4CC3CN4c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: QZHPCBSDXYTHKJ-FUIKTRGTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 835.02, ALogP 6.02, HBA 10, HBD 4, PSA 181.12, QED 0.13
Compound (SMILES): CCC1=NN(c2ccccc2)C(=O)C1
InChIKey: ITUBXYGHGAJZAX-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 188.23, ALogP 2.19, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)CC(C)C)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: ZHZGAVFMWMFARE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 568.54, ALogP 4.63, HBA 5, HBD 3, PSA 112.57, QED 0.38
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)[C@H](O)/C=C\C[C@H](C)OC2=O
InChIKey: SXGPUGFQKSJDSA-HWBATZOMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.33, HBA 7, HBD 4, PSA 116.45, QED 0.43
Compound (SMILES): Cl.N=C(N)c1ccc(COc2ccc3c(c2)B(O)OC3)cc1
InChIKey: KUBFPQHXYYURTP-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.11
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2F)nc2sccc12
InChIKey: NHAFARYNFDYJOK-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.49, ALogP 6.39, HBA 7, HBD 1, PSA 94.62, QED 0.36
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIKey: WSFIOGVBONUBSC-FQEVSTJZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 527.42, ALogP 4.96, HBA 5, HBD 2, PSA 96.55, QED 0.5
Compound (SMILES): O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1
InChIKey: YKMSLVSWVSGQGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 578, ALogP 5.95, HBA 7, HBD 1, PSA 88.83, QED 0.28
Compound (SMILES): COc1cc(N2CCC(Nc3ncc4c(n3)N(CC(F)(F)F)CCO4)CC2)ccn1
InChIKey: XBXHOLRCMKVVOW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.43, ALogP 2.72, HBA 8, HBD 1, PSA 75.64, QED 0.79
Compound (SMILES): NC(=O)c1cccc(CN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: MEMKBIDVNKYNQW-QMBVYZDCSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of wild-type human full length NNMT expressed in Escherichia coli BL21(DE3) cells assessed as reduction in 1-methyl-nicotinamide formation pre-incubated for 10 mins followed by AdoMet and nicotinamide addition measured after 30 mins by UHP-HILIC/Q-TOF-MS analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 500.52, ALogP -1.57, HBA 12, HBD 6, PSA 228.96, QED 0.19
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N(C)C)n5)CC4)cc3n2)cc1Cl
InChIKey: RXGHIGUVGWGDKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 494, ALogP 3.85, HBA 9, HBD 0, PSA 71.26, QED 0.4
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JNDQVJZYUVKDHK-IGXJBCQUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 583.85, ALogP 7.7, HBA 4, HBD 2, PSA 92.7, QED 0.19
Compound (SMILES): c1ccc(CCCCn2ccnc2)cc1
InChIKey: VLQXHSPYBGQSGF-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 200.28, ALogP 2.91, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCNC(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: HTYFXWJKHSXXFC-FPYGCLRLSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.24, ALogP 1.05, HBA 6, HBD 3, PSA 136.49, QED 0.25
Compound (SMILES): CC1=C(CCc2nnn[nH]2)c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIKey: XBRDZHUUARVXDN-MTJSOVHGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human GST-tagged RXRalpha ligand binding domain (223 to 462 residues) expressed in Escherichia coli BL21 assessed as inhibition of 9-cis-RA-induced coactivator recruitment by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 5.42, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(O)nc3)c(O)cc2Br)C1=O
InChIKey: HLXIIISJSXMKFF-DXNYSGJVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 438.26, ALogP 2.9, HBA 8, HBD 2, PSA 112.85, QED 0.7
Compound (SMILES): COc1ccc(N2CCN([C@@H]3CCN(C#N)C3)S2(=O)=O)cc1-c1ccccc1
InChIKey: BKRWQIMTTQLXCE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 398.49, ALogP 2.28, HBA 5, HBD 0, PSA 76.88, QED 0.74
Compound (SMILES): COc1ccc(/C=N/c2ccc3oc(=O)ccc3c2)cc1
InChIKey: MPZOWFXNJLLYIO-WOJGMQOQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 135.1 nM (pChEMBL 6.869999885559082)
Descriptors: MW 279.3, ALogP 3.55, HBA 4, HBD 0, PSA 51.8, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2nccn2c1)c1ccccc1
InChIKey: ZBSOVTVRCBPZNH-LVMHYTKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.47, ALogP 5.8, HBA 3, HBD 1, PSA 54.6, QED 0.33
Compound (SMILES): CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
InChIKey: WEGLOYDTDILXDA-HNNXBMFYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: GPCRScan assay: inhibition of H4
Measurement: Ki = 1885.82 nM (pChEMBL 5.71999979019165)
Descriptors: MW 448.59, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.37
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)NCC#N)n2)cn1
InChIKey: RDBPTNPTWAHSBQ-ZIAGYGMSSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 signaling pathway in human lymphocytes of whole blood assessed as reduction in IFN-alpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFN-alpha addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.42, ALogP 0.84, HBA 8, HBD 2, PSA 115, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)SCCS2
InChIKey: OSJRDOAOFXFCHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.53, ALogP 2, HBA 6, HBD 0, PSA 55.2, QED 0.82
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: VBMVDBKXTONKNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 356.47, ALogP 2.22, HBA 7, HBD 1, PSA 80.4, QED 0.88
Compound (SMILES): Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIKey: REGUKWPDBFIQSN-OSFYOIPJSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Cellular gamma-Secretase Assay: Human neuroglioma H4 cells overexpressing human APP695 with the Swedish double mutation (K595N/M596L) were plated at 30,000 cells/well/100 μl in 96-well plates in IMDM media containing 10% FCS, 0.2 mg/l Hygromycin B and incubated at 37° C., 5% CO2.3-4 hr post plating, compounds are a diluted in media and 50 μl is added as 1.5-fold concentrate to achieve the final concentration. Compound incubation is performed for 24 hr. Final doses typically range from 4 μM down to 0.001 μM in half-log steps resulting in a eight point dose response curve.Appropriate controls using vehicle only and reference compound were applied to this assay. The final concentration of Me2SO was 0.4%.After incubation at 37° C., 5% CO2, the supernatant was subjected to quantification of secreted Aβ42 by the means of an AlphaLisa assay kit (Human Amyloid beta 1-42 Kit: Cat #AL203C, Perkin Elmer). 20 μl of the cell culture supernatant was transferred to an assay plate. Then 10 μl of a mixture of the AlphaLisa coupled capture antibody and the biotinylated detection antibody was added and incubated for 3 hours at room temperature while softly shaking the assay plate. After a further addition of 20 μl of the Donor beads the assay plate was incubated for 30 min at room temperature and constant shaking without exposure to direct light. The assay plate was then read on a Paradigm AlphaLisa Reader using the build-in program with excitation at 680 nm and emission at 570 nm.The measured signals were then used to calculate IC50 values for inhibition of Aβ42 secretion by nonlinear regression fit analysis using XLfit 5.3 software (IDBS).
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.94, ALogP 4.5, HBA 6, HBD 1, PSA 60.56, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: HOUMQZGBNXSVNG-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human His-tagged BTK expressed in baculovirus expression system using FAM-Srctide peptide as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 465.94, ALogP 4.03, HBA 6, HBD 2, PSA 116.47, QED 0.53
Compound (SMILES): Oc1c(C(c2cccnc2)N2CCOCC2)ccc2cccnc12
InChIKey: ZMLUNXUXYYETHS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.38, ALogP 2.76, HBA 5, HBD 1, PSA 58.48, QED 0.8
Compound (SMILES): C[C@H](COc1ccccc1)COc1ccn(-c2cccc(Cl)c2)c(=O)c1
InChIKey: OOUZESCBMLGWKJ-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.85, ALogP 4.58, HBA 4, HBD 0, PSA 40.46, QED 0.61
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: LEBZSYKDEJSIFU-GSDHBNRESA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 726.1, ALogP 3.97, HBA 7, HBD 4, PSA 155.59, QED 0.14
Compound (SMILES): C#CCN1CCCC(/C=C/c2ccc(F)cc2)C1
InChIKey: JFTOKOVDFAZOKE-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 1469.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 243.32, ALogP 3.18, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3ccccc3Cl)N=C2c2ccc(Cl)cc2)cc1
InChIKey: VWRFFXRMUHACGT-DEDYPNTBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 by EIA
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 472.35, ALogP 4.48, HBA 4, HBD 1, PSA 92.83, QED 0.57
Compound (SMILES): CCSc1nn([C@H]2C[C@H](O)[C@@H](COS(N)(=O)=O)O2)c2ncnc(N)c12
InChIKey: BCXBJKSUTZHZCN-XLPZGREQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.45, ALogP -0.61, HBA 11, HBD 3, PSA 168.47, QED 0.54
Compound (SMILES): COc1cccc(C(c2cc3cc(Br)ccc3nc2OC)C(O)(CCN(C)C)c2cnc(C)cc2C)c1OC
InChIKey: YKGQSYUYXSJGSV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp electrophysiology assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 594.55, ALogP 6.01, HBA 7, HBD 1, PSA 76.94, QED 0.24
Compound (SMILES): Cc1cc2nc([C@@H]3CCCN3C(=O)[C@H]3C[C@@H](O)CN3Cc3ccccc3)[nH]c2cc1C
InChIKey: UBBCHHRFFWUMLM-WTIAFYNJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using ACTI as substrate preincubated for 29 mins followed by substrate addition measured at 1 min intervals for 10 mins by Ellman's assay
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 2, PSA 72.46, QED 0.68
Compound (SMILES): CCCCC1=NC(C)=C(CC(=S)N(C)C)CN1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JXBMFKLNAISDAV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at type-1 angiotensin 2 receptor (unknown origin) by calcium mobilizing assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 487.68, ALogP 5.49, HBA 6, HBD 1, PSA 73.3, QED 0.4
Compound (SMILES): O=S(=O)(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: APVJDAYNSVMLFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 599.59, ALogP 6.26, HBA 7, HBD 1, PSA 93.01, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@H](C)NC1=O
InChIKey: SXCDPLQWMVDNBL-VJLUAKINSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 3007.52
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc([S@@+]([O-])CC(=O)OC(C)C)cc3)n2C)c(Cl)c1Cl
InChIKey: AAEJJVBIBMJYHI-JTYJAPAGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.45, ALogP 4.32, HBA 6, HBD 2, PSA 103.62, QED 0.34
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl
InChIKey: CJEJFFCPVBZSIE-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C]-serine incubated for 72 hrs using [13C]glucose as substrate by LC-MS/MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.37, ALogP 3.12, HBA 6, HBD 3, PSA 125.7, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCC(n3nccc3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: PNIGXKYTESXNPK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.42, ALogP 2.21, HBA 8, HBD 1, PSA 106.11, QED 0.5
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cnn2ccccc12
InChIKey: QMUGQVZOIOLVAA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.48, ALogP 3.11, HBA 6, HBD 1, PSA 59.29, QED 0.54
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)O)ccc4n3CCCOC)ccc21
InChIKey: CQUUTXQVFFFFMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.5, ALogP 5.57, HBA 5, HBD 1, PSA 69.28, QED 0.35
Compound (SMILES): Nc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F
InChIKey: BIIPRNGBRQVYAJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 414.51, ALogP 1.98, HBA 7, HBD 4, PSA 109.3, QED 0.51
Compound (SMILES): CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: KJGIDIVEURYMDI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase derived from human HT1080 cell conditioned media using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.57, ALogP 1.45, HBA 7, HBD 2, PSA 136.29, QED 0.56
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2oc1=O
InChIKey: BOPAMJRVVKZBQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 567.62, ALogP 4.55, HBA 8, HBD 1, PSA 102.49, QED 0.26
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)c(OC)c2)n1
InChIKey: QFSNWEYXPPKCBW-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.14
Compound (SMILES): Cc1c(NC(=O)c2cc(CN[C@H](CO)C(=O)O)cn3cnnc23)cccc1-c1ccccc1
InChIKey: PFDICQJWHOHPJB-OAQYLSRUSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction after 15 mins by HTRF assay
Measurement: IC50 = 5566 nM (pChEMBL 5.25)
Descriptors: MW 445.48, ALogP 2.49, HBA 7, HBD 4, PSA 128.85, QED 0.33
Compound (SMILES): Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1
InChIKey: YIIIUBIPEMDTEA-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of recombinant full-length human C-terminal His6-tagged PARG (1 to 976 residues) expressed in Escherichia coli BL21 (DE3) cells using 6HIS-TEV-PARylated-PARP1 (2 to 1014 residues) as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 483.55, ALogP 0.56, HBA 10, HBD 1, PSA 125.81, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(Br)cc2)n2cncc2c1=O
InChIKey: PITMXWFJUWNJCW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain2 (unknown origin) using peptide H4 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by alphascreen assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 489.35, ALogP 3.63, HBA 7, HBD 1, PSA 94.7, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1nn(C(C)C)c2ccc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc12
InChIKey: XRJZIAASGLBRTG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 histone methyltransferase activity of EZH1/EED/SUZ12/RBBP4/AEBP2 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)C1
InChIKey: PUVPYQQVCVDQPO-AWEZNQCLSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.45, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1ccccc1
InChIKey: NEXCFAPUZAOQFZ-GDNBJRDFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 139.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 356.38, ALogP 3.5, HBA 4, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CC1=C2COC(=O)[C@@H](CO)[C@H]2[C@H](O)C1
InChIKey: QRRJKZPKFWDJHK-NBEYISGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of N-terminal GST-tagged recombinant human PTP1B catalytic domain (1 to 321 residues) expressed in Escherichia coli assessed as inhibitory constant using pNPP as substrate preincubated for 10 mins followed by incubation with substrate for 30 mins and measured every 5 mins for 30 mins by Lineweaver-burk plot based Dixon plot analysis
Measurement: Ki = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 198.22, ALogP -0.15, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1cc(-c2cnc3[nH]ccc3c2)ncn1
InChIKey: KBKWTUJGGGAQEV-SNAWJCMRSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 546.64, ALogP 5.38, HBA 7, HBD 4, PSA 127.93, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: AYJYVNQBHNHPMU-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1657.88
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)OP(=O)(N(CCCl)CCCl)NC2
InChIKey: VCFGMPGUEHWHHP-UHFFFAOYSA-N
Target: Quinone oxidoreductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q08257
Assay: Inhibition of human Quinone oxidoreductase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.13, ALogP 2.96, HBA 4, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1
InChIKey: OVQKXJGLDKVMMI-VFNWGFHPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.53, ALogP 2.51, HBA 6, HBD 2, PSA 110.28, QED 0.73
Compound (SMILES): Cc1cc(Oc2cccc3occc23)ccc1-c1c(C)ncc2nccn12
InChIKey: PSZSJNYIOHOZFX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.4, ALogP 5.55, HBA 5, HBD 0, PSA 52.56, QED 0.43
Compound (SMILES): COc1cc(-c2nn[nH]n2)ccc1/C=C1\Oc2c(C(N)=O)cccc2C1=O
InChIKey: UNIBAROCFQUNJP-AUWJEWJLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 363.33, ALogP 1.59, HBA 7, HBD 2, PSA 133.08, QED 0.67
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccc(OC)nc2)cn1
InChIKey: RWCGJSDTJAVVHZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.36, ALogP 3.97, HBA 5, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): CCn1c(CCc2ccc(NC(=O)Nc3cccc(C)c3)cc2)nc2ccccc21
InChIKey: IYEZMADYDBUOIS-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2843.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.51, ALogP 5.79, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): Oc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: QWIRHDVUQFMGMP-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 390.42, ALogP 3.74, HBA 6, HBD 1, PSA 62.89, QED 0.58
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)c2cc[nH]c2c1=O
InChIKey: SDVGDLDABOUUIN-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.53, ALogP 4.98, HBA 3, HBD 1, PSA 58.1, QED 0.59
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C)c2)nc1N[C@H]1CC[C@](O)(C(C)C)CC1
InChIKey: XESXLGAWQNDUJX-VCCCEUOBSA-N
Target: EML4-ALK (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant FLAG-tagged EML4-ALK fusion protein (unknown origin) expressed in mouse BA/F3 cells using peptide substrate and ATP incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 592.83, ALogP 4.15, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): Fc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UUWGJQGTYROTGL-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 296.39, ALogP 3.91, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: BTOWMMYISDHTNL-LJQANCHMSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.61, ALogP 2.01, HBA 9, HBD 2, PSA 119.45, QED 0.53
Compound (SMILES): COc1ccc(Nc2c(-c3nc[nH]c3C)nc3cnccn23)cc1
InChIKey: QPVYFPPAWYWZGQ-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 7322 nM (pChEMBL 5.130000114440918)
Descriptors: MW 320.36, ALogP 3.18, HBA 6, HBD 2, PSA 80.13, QED 0.6
Compound (SMILES): O=C(c1cc2cccc(Cl)c2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: AIEYTUOHPYHFSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.87, ALogP 3.05, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNC[C@H]1C[C@H]1CNCCCN
InChIKey: AZKMTKVSVYHHAA-VWPQPMDRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.62, ALogP 0.89, HBA 6, HBD 6, PSA 128.51, QED 0.2
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)CCc3ccc(C(F)(F)F)cc3)c2)[nH]1
InChIKey: ANNBIHIYKLSLPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 500.52, ALogP 6.59, HBA 4, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(C(F)(F)F)nc5)cc4)c12)CCC3
InChIKey: XOUDCKZTMKTPJC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.44, ALogP 4.09, HBA 6, HBD 2, PSA 98.72, QED 0.49
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)cc1Cl
InChIKey: ALBLEYGPSIYNJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 562.07, ALogP 5.15, HBA 6, HBD 3, PSA 125.01, QED 0.32
Compound (SMILES): C[C@H](NC(=O)N(CCc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GAUCQRSNYMACDX-CTXKNKQKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 849.01, ALogP 0.99, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)s1
InChIKey: KHVREVYWQBJNOU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of wild type influenza A virus H5N1 (A/chicken/Hubei/327/2004) matrix protein 2 transfected in yeast assessed as yeast growth restoration measured after 46 to 48 hrs
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.4, ALogP 2.75, HBA 5, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): CCn1nc(-c2ccc(Br)cc2)nc1-c1ccccc1
InChIKey: TXRXKFWNCSFLBO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at full length human LXRbeta expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 5647 nM (pChEMBL 5.25)
Descriptors: MW 328.21, ALogP 4.39, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Br)cc2O)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2O)cc1
InChIKey: BGPPKBFEWOJUDS-GTBNVNCYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 671.31, ALogP 3.19, HBA 10, HBD 4, PSA 163.2, QED 0.17
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)cc31)[C@H](O)[C@@H]2O
InChIKey: HFVHGNITWVDKMU-YOSNZQCFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5-N-methyluronamide from human A3A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 404.9, ALogP 1.96, HBA 7, HBD 4, PSA 103.43, QED 0.58
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(F)cc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: SERAEYFDVQXTIX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 518.51, ALogP 7.34, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NCCc3ccccc3)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: JJMRPVGTDRDQOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 486.6, ALogP 5.24, HBA 6, HBD 2, PSA 89.01, QED 0.31
Compound (SMILES): Clc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1
InChIKey: KSTAYRGPKSHZDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human 6His-tagged ALDH1A1 expressed in Escherichia coli BL21(DE3) using acetaldehyde as substrate preincubated for 5 mins followed by substrate addition by spectrometric assay
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 304.78, ALogP 5.32, HBA 2, HBD 0, PSA 17.3, QED 0.49
Compound (SMILES): COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1
InChIKey: VXDDOAUXDJMVFC-QLWXXVCSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.65, ALogP 4.27, HBA 10, HBD 1, PSA 119.19, QED 0.3
Compound (SMILES): C=Cc1c(C(=O)O)ccc2c1CCc1c-2ccc(O)c1C
InChIKey: TXFNKGVIAHRGBI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 280.32, ALogP 3.81, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CN1C2CCCC1CC(Nc1ccccc1Br)C2
InChIKey: UZJWAFOJOSGEKL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin)
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 309.25, ALogP 3.88, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCOc1ccc(-c2ccc(COCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: QAJNXHARQBTYSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at recombinant human PPARalpha assessed as inhibition of GW7647-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 621.59, ALogP 6.59, HBA 7, HBD 1, PSA 95.58, QED 0.17
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1
InChIKey: XVFDNRYZXDHTHT-PXAZEXFGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1-mediated proliferation of human NCI-H520 cells assessed as proliferation incubated for 5 to 14 days by AlamarBlue based 3D proliferation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.47, ALogP 4.89, HBA 7, HBD 2, PSA 91.52, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ZZFKEIHXSCNPKL-QZZXNXJXSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at Y4R in human HEK293T cells assessed as increase in beta-arrestin recruitment incubated for 30 mins by Hoechst 33342 dye based fluorescence analysis
Measurement: EC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 2267.67
Compound (SMILES): C#CCO[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: QPPDZAQVRNMGGM-QFIPXVFZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 351.32, ALogP 1.88, HBA 5, HBD 1, PSA 95.69, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCCN(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IAPWIKDHLNVLLS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.44, ALogP 0.83, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIKey: JCDBXTYJLBHCTL-GVDBMIGSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 390.52, ALogP 4.43, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C2CCCCCCCCCCC2)s1)C(=O)O
InChIKey: PMJAUPAXAWBGEZ-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.65, ALogP 4.58, HBA 4, HBD 5, PSA 128.3, QED 0.22