lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@@H]1Cc2cc(Cl)c3c(c2CN(CC(F)(F)F)C1=O)C(F)(F)C(=O)N3)N1CCC(N2CCc3ccccc3NC2=O)CC1
InChIKey: SDVHRQIHKWUFFA-SFHVURJKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human CGRP receptor in human SK-N-MC cells measured after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 654.04, ALogP 4.92, HBA 4, HBD 2, PSA 102.06, QED 0.46
Compound (SMILES): COc1cc(CN2CCOc3cc(-c4ccncc4)ccc3C2=O)cc(OC)c1
InChIKey: FMHJDZRESGBFHR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of wild type partial length human ROCK1 (M1 to T431 residues) expressed in Mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.44, ALogP 3.8, HBA 5, HBD 0, PSA 60.89, QED 0.66
Compound (SMILES): O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N1
InChIKey: YINSFKOGVSNIAY-CYBMUJFWSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS-5 assessed as cleavage of fluorescent substrate using FAM-TBIS-1 by biochemical assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 385.25, ALogP 1.63, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3nc(-c4cccc(F)c4)cn3c2)CC1
InChIKey: DVQJGJOMWYRHFI-UAPYVXQJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.48, ALogP 4.2, HBA 4, HBD 2, PSA 66.63, QED 0.7
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: XHKPKSGPVFYQNR-DZFIZOCASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells co-expressing Gqi5 assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.96, ALogP 4.49, HBA 5, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): Cc1cn(C2CCN(Cc3cncc(Oc4ccccc4)c3)CC2)c(=O)[nH]c1=O
InChIKey: XXKFUPFSZWFSHW-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 392.46, ALogP 2.87, HBA 6, HBD 1, PSA 80.22, QED 0.72
Compound (SMILES): Cc1cc(COc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: MYJCFXHKNKIJEJ-CFRMEGHHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD expressed in COS-7 cells incubated for 24 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 492.96, ALogP 6.39, HBA 5, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)nc2)c1
InChIKey: CLFPTIZZKYEKLN-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human 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 by HTRF assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 1, PSA 109.78, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NCCS(=O)(=O)F)c2)n1
InChIKey: LTGJCTOJZGXSGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 578.07, ALogP 4.01, HBA 10, HBD 3, PSA 128.79, QED 0.3
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(C)cc(=O)n([C@H]3CC[C@@H](NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)c2n1
InChIKey: UJKWXLQWGNFZFP-MLJQLJJWSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 639.84, ALogP 5.42, HBA 9, HBD 2, PSA 104.62, QED 0.35
Compound (SMILES): COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: VYZPBLVSILOWMJ-YTCPBCGMSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.58, ALogP 9.88, HBA 5, HBD 1, PSA 88.96, QED 0.2
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCN)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: RIQYINNIDLRFBS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.09, ALogP 5.4, HBA 6, HBD 2, PSA 90.01, QED 0.33
Compound (SMILES): CC(C)Nc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: CPQRDHAEHIKCIG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.42, ALogP 5.75, HBA 5, HBD 3, PSA 88.17, QED 0.46
Compound (SMILES): CNCCN(C)Cc1coc2cc(-c3ccc(C)cc3)c(-c3ccc(C#N)cc3)cc12
InChIKey: NIMJPIJRCLKPFK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.53, ALogP 5.6, HBA 4, HBD 1, PSA 52.2, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3c(nc4ccccc43)c(N)n2)cc1
InChIKey: QLODFCVEMZTSTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 311.8 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.35, ALogP 3.09, HBA 5, HBD 2, PSA 85.31, QED 0.59
Compound (SMILES): CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: LUGJCZXQWVGSMN-AJQTZOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 506.69, ALogP 5.82, HBA 3, HBD 3, PSA 61.36, QED 0.23
Compound (SMILES): CCN(CC)CCn1c2ccccc2n2c(C(=O)c3cc4ccccc4o3)c(C)nc12
InChIKey: UQYHWOPWRVCWLU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293T cells cotransfected with GFP assessed as reduction in ADPR-induced current by whole cell patch-clamp method
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 414.51, ALogP 4.92, HBA 6, HBD 0, PSA 55.68, QED 0.35
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIKey: FGSBDPXKSJGKSE-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 394.44, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: SBLDKWGJGFOVFG-PBYQXAPXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 711.58, ALogP 10.17, HBA 4, HBD 1, PSA 76.07, QED 0.19
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)CC1
InChIKey: ACEZALPCZPJDGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.56, ALogP 3.96, HBA 6, HBD 2, PSA 114.95, QED 0.39
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: OQKCKBQDCXPSQE-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 262.69, ALogP 3.62, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CCCC(C)Oc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N[C@@H](C)c4ccccc4)sc3c2)c(C)c1C
InChIKey: XEYYAMDEXCEHCT-BPARTEKVSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HepG2 cells incubated for 1 hr followed by stimulation with IL-6 for 5.5 hrs by luciferase reporter gene assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 561.77, ALogP 7.7, HBA 6, HBD 2, PSA 80.32, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=CCN(C)CC1)c1cc(F)ccc1N2
InChIKey: ZHWINCTXRNCCKY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at human D1 receptor expressed in CHO cells assessed as inhibition of dopamine-induced calcium accumulation
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.4, ALogP 4.57, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIKey: REHZKZSJOGMLBE-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 380.49, ALogP 3.09, HBA 3, HBD 1, PSA 69.3, QED 0.84
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: ZDEDUWSKYFVRND-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 538.6, ALogP 5.14, HBA 7, HBD 2, PSA 118.58, QED 0.28
Compound (SMILES): N#Cc1cccnc1-c1nccc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)n1
InChIKey: QOOQSMCHFQJMSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 628.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.44, ALogP 1.22, HBA 10, HBD 1, PSA 162.56, QED 0.47
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC(F)(F)C3)C1)cc2-c1cc(O)cc(F)c1
InChIKey: ISLLPPOWVPMPBA-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 446.43, ALogP 3.47, HBA 4, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): CC(C)CCn1ccc2cnc(Nc3cc(F)c(O)c(F)c3)nc21
InChIKey: XFHMRDJYQKKGHA-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 332.35, ALogP 4.2, HBA 5, HBD 2, PSA 62.97, QED 0.69
Compound (SMILES): CC(C)C(c1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: NOCNZNOJCPBFEA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.41, ALogP 4.24, HBA 3, HBD 2, PSA 74.43, QED 0.57
Compound (SMILES): Oc1ccc(-c2n[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1
InChIKey: QSRKFVZHMMKLIL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 319.32, ALogP 3.41, HBA 5, HBD 4, PSA 102.26, QED 0.42
Compound (SMILES): COC(=O)C1CCC2CC(O)C1N2c1ccc(Cl)c(Cl)c1
InChIKey: PINLVKIYQOFNGC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human wild type SERT expressed in COS7 cells assessed as inhibition of [3H]5HT uptake measured for 40 hrs by scintillation counting analysis
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 330.21, ALogP 2.88, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)N1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: QSKSNOHFRHSZKW-VWLOTQADSA-N
Target: NS3 (SINGLE PROTEIN), West Nile virus
UniProt: K4FQI5
Assay: Functional biochemical assay to identify treatments for viral infectious disease that targets West Nile NS2B-NS3 protease. Utilizing a direct enzyme activity measurement method, reading the fluorescence intensity is used to characterize the relative potency of inhibitors as IC50. Synthetic construct has been made based on West Nile virus (strain NY-99) by Centre for Medicines Discovery, University of Oxford, and the assay has been performed by Weizmann Institute of Science.The protocol is publicly available: dx.doi.org/10.17504/protocols.io.q26g7yebkgwz/v3
Measurement: IC50 > 99500 nM (pChEMBL 4.001999855041504)
Descriptors: MW 422.57, ALogP 5.02, HBA 3, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)[C@H]2CCCN2)nc1-c1cnn(C(C)C)c1
InChIKey: LULLHFSQAGQAPR-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 431.54, ALogP 3.61, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC1CCCN(CP(=O)([O-])[O-])C1.[Na+].[Na+]
InChIKey: NHRMUHPABRXBKK-UHFFFAOYSA-L
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as substrate by Hanes-plot based method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.28, ALogP -0.03, HBA 6, HBD 3, PSA 124.34, QED 0.67
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(Cl)nc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: HQTJETJADJZKQY-KITGGQQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 237.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 598.19, ALogP 6.75, HBA 6, HBD 1, PSA 55.85, QED 0.29
Compound (SMILES): COCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: HTYWQJMNYWMUKO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.68, ALogP 3.43, HBA 9, HBD 0, PSA 105.17, QED 0.53
Compound (SMILES): C#CCNC1CCc2c(SCc3ccc(F)cc3F)cccc21
InChIKey: QNOAOYYVKQPCNZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 329.42, ALogP 4.47, HBA 2, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WZCUHWAGAIBOFE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 3.64, HBA 3, HBD 1, PSA 73.2, QED 0.63
Compound (SMILES): COc1ccc(C2=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)CCC(C)(C)C2)cc1
InChIKey: OPISDGSJQLIXIB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 864.04, ALogP 8.02, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)n3)cc1)CC2
InChIKey: MHSXNMUWLPVPMI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as cell growth inhibition after 3 days in presence of 200 nM paclitaxel by MTT assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): O=C(NC12CC3CC(CC1C3)C2)c1nn(-c2cnccn2)c2c1CC1CCC2O1
InChIKey: TWDFSAXHSYUATJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 391.48, ALogP 2.75, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): Cc1cccc(COc2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)c1
InChIKey: QASAZCLDRCQIDF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1857 nM (pChEMBL 5.730000019073486)
Descriptors: MW 361.4, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccc(C(F)(F)F)cc1
InChIKey: KTWQLMKUUDQDDZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 423.44, ALogP 5.9, HBA 2, HBD 3, PSA 56.92, QED 0.36
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cnccn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BOHSEWFNQJXFAO-JBACZVJFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 491.64, ALogP 4.32, HBA 8, HBD 2, PSA 109.06, QED 0.51
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Br)c(F)c4)CC3)c2n1
InChIKey: RDTDFCZCBIXFEI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): Cc1cc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc(-c2ccc(F)cc2)c1
InChIKey: ZIRKUBSFZITPEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 406.25, ALogP 5.05, HBA 4, HBD 3, PSA 78.94, QED 0.42
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1OCc1cccc(C(=O)O)n1
InChIKey: LHPDDWLCXCWCSN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 311.26, ALogP 3.69, HBA 3, HBD 1, PSA 59.42, QED 0.94
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2cccnc21
InChIKey: CQPQXYFINJGAOR-ZPAIQSRQSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 545.64, ALogP 1.91, HBA 11, HBD 3, PSA 166.62, QED 0.36
Compound (SMILES): Cc1ccc(C2=C(C(=O)Nc3ccn(C)n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: VAZSSLSQCVDHAA-SANMLTNESA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 580.53, ALogP 5.82, HBA 5, HBD 2, PSA 85.25, QED 0.2
Compound (SMILES): CCN(Cc1ncc(Cl)n1C)c1ccc(Br)cc1
InChIKey: YXRAXQAAFCQNHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 328.64, ALogP 3.86, HBA 3, HBD 0, PSA 21.06, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: SISUIFVVYIBVIA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 408.48, ALogP 3.24, HBA 7, HBD 0, PSA 86.45, QED 0.52
Compound (SMILES): O=C(CC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIKey: HMLJIXHRJATJKJ-JWIMYKKASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.49, ALogP 4.03, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: XRYBEZILSSFQFH-FTJBHMTQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant FLAG-tagged HDAC1 expressed in HEK293F cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 546.71, ALogP 6.11, HBA 7, HBD 1, PSA 97.56, QED 0.26
Compound (SMILES): CSCC[C@@H](/C=C(\F)S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1
InChIKey: VBHYQAVSSHIJNV-RZWMOZEYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 541.67, ALogP 3.95, HBA 6, HBD 2, PSA 105.23, QED 0.36
Compound (SMILES): NC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3cccs3)s2)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZGXPGSOYJIJHAO-LJAQVGFWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 581.72, ALogP 5.94, HBA 6, HBD 3, PSA 110.52, QED 0.18
Compound (SMILES): CC(C)n1ccc(-c2ccnc(N(C)C)n2)n1
InChIKey: UFDILBUEIFDLGY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 1.99, HBA 5, HBD 0, PSA 46.84, QED 0.81
Compound (SMILES): Cc1cccc2nc3c(c(N)c12)CCCC3.Cl
InChIKey: TVOYBUUZTHPXSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 212.3, ALogP 3, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): CS(=O)(=O)NCCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIKey: GWRBJGHYJFJBQI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin) protein-protein interaction measured after 135 mins by HTRF assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 456.59, ALogP 2.65, HBA 6, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): O=C(O)Cc1cccc(COc2ccc(Cl)cc2Cl)c1
InChIKey: SNPVNQIHRDAYTR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 311.16, ALogP 4.2, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCN/C(=N\C#N)Nc4cccnc4)cc23)c1
InChIKey: GZHCSTJUZKGLGS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophosphate as substrate incubated for 60 mins and measured for 30 mins at 5 mins interval by colorimetric assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 534.62, ALogP 5.24, HBA 8, HBD 3, PSA 129.37, QED 0.07
Compound (SMILES): CN(C)C(=O)C1CN(Cc2ccccc2)c2ccccc2O1
InChIKey: LCWOYUUBVRYPOP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 296.37, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC43CC3)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: ZWPLOLQFWWGORV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.56, ALogP 3.43, HBA 9, HBD 2, PSA 113.45, QED 0.45
Compound (SMILES): COc1cnc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3)cn2)cc1F
InChIKey: XINVTZIIWWRVOG-BETUJISGSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.4, ALogP 3.44, HBA 6, HBD 0, PSA 56.6, QED 0.59
Compound (SMILES): COC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccccc1OC
InChIKey: OSDKYOVTNWTIPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 828.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.41, ALogP 1.18, HBA 7, HBD 2, PSA 124.79, QED 0.42
Compound (SMILES): N#Cc1cc(-c2nc(N)cc(O)n2)ccc1OCC1CCCCC1
InChIKey: HVYQNKGYEGYQCS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 324.38, ALogP 3.26, HBA 6, HBD 2, PSA 105.05, QED 0.89
Compound (SMILES): O=C(O)[C@]12CCN[C@H](CN1)[C@@H]2CCCB(O)O
InChIKey: XKVDELGPCBFNNZ-QXFUBDJGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of ARG1 (unknown origin) assessed as reduction in thio-ornithine production using thioarginine as substrate by fluorimetric analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 242.08
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: NMYUYNRWYKNYGT-GMTZVCAPSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine receptor subunit alpha-1 expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1019.24
Compound (SMILES): NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2C1CCC(O)CC1
InChIKey: DVEAUDWQMUVFLU-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.52, ALogP 3.69, HBA 5, HBD 2, PSA 84.38, QED 0.66
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2nn13
InChIKey: OZQZVZQHOKSNJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 516.54, ALogP 2.21, HBA 10, HBD 2, PSA 145.4, QED 0.34
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccncc2)CCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: QEBCYXQAFHKXPG-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.35, ALogP 1.12, HBA 5, HBD 3, PSA 116.75, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1S(N)(=O)=O
InChIKey: DEWPQGFGNQCDCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 424.28, ALogP 3.8, HBA 4, HBD 3, PSA 114.43, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCn3cc(COCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)c2ccc(O)cc12
InChIKey: FFVRYCZYVQRFPI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 770.8, ALogP 4.74, HBA 13, HBD 3, PSA 187.34, QED 0.1
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCC(=O)N2CCCC2)cc1
InChIKey: LVSNFURAXPVUAB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 433.55, ALogP 5.79, HBA 4, HBD 0, PSA 59.75, QED 0.3
Compound (SMILES): Cc1ccsc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: PWDMMKQTHARCGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 393.49, ALogP 1.3, HBA 5, HBD 1, PSA 100.78, QED 0.85
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)NC)c1
InChIKey: CWMKCPQGJKUMBN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 180.21, ALogP 0.97, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cn1cnc2c1CC[C@H]2NC(=O)c1cn(Cc2ccc(N3CC4CC4C3)cc2C#N)cn1
InChIKey: KZLVQSNMHFYIJD-AFMYVXGZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 427.51, ALogP 2.41, HBA 7, HBD 1, PSA 91.77, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3ccc(Br)cc3)cc2-c2cccs2)cc1
InChIKey: CUOOOWRQADXNQU-CFRMEGHHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7034.3 nM (pChEMBL 5.150000095367432)
Descriptors: MW 530.43, ALogP 3.77, HBA 7, HBD 2, PSA 119.44, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CCCC2Cc2ccccc2)[nH]1
InChIKey: NUUYFIBMHLLMSL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease in p53 S15 phosphorylation using full length myc-tagged p53 as substrate incubated for 30 mins in presence of ATP by ELISA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.44, ALogP 2.42, HBA 4, HBD 1, PSA 48.57, QED 0.93
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cn3)ncc2Cl)c1
InChIKey: XRNBLQBDZUJCOL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.87, ALogP 4.44, HBA 7, HBD 3, PSA 78, QED 0.53
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(CN3CCCCC3)s1)CC2
InChIKey: CGYJMOYQHRMLHC-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.03, ALogP 4.56, HBA 5, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): Cc1nnc(-c2cc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)o1
InChIKey: KCGQLKIVCCTNCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using phosphatidylinositol as substrate incubated for 30 to 60 mins in presence of ATP by TR-FRET based Adapta assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.49, ALogP 2.05, HBA 8, HBD 3, PSA 144.23, QED 0.55
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2cccnc2OC)CC1
InChIKey: CMBNPCPHXVBZEC-GQIGUUNPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by recombinant human IFNgamma stimulation and measured after 18 hrs by fluorescence based microplate reader assay
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.92, ALogP 5.23, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C(O)CCc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)o1
InChIKey: QKEVMHCNAUYWOE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.77, ALogP 4.68, HBA 3, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1(c2ccc3c(n2)CCN3c2ccccn2)CCC1
InChIKey: VSJBDADYVIIWST-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.45, ALogP 4.37, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CN1C(=O)N(Cc2ccc(C(=O)NO)cc2)C(=O)C1Cc1ccccc1
InChIKey: BFUCFOMPRMEEPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-LeuGlyLy-s(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence microtiter plate reader assay
Measurement: IC50 = 107.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.38, ALogP 1.81, HBA 4, HBD 2, PSA 89.95, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2c[nH]cn2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: RUDMMSBETAMABU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 522.57, ALogP 4.12, HBA 7, HBD 4, PSA 140.92, QED 0.26
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)NCc1cccs1
InChIKey: GXTAKLKHRCXOFS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 448.5, ALogP 4.37, HBA 6, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: TXHCXRCHSIVMSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.55, ALogP 4.65, HBA 8, HBD 2, PSA 124.32, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2
InChIKey: ZWAGHNBOTRCFAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.38, ALogP 4.26, HBA 4, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(I)ccn3)cc2)c(C(N)=O)n1N
InChIKey: XBDYOLRJDCQKGB-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 585.41, ALogP 2.85, HBA 7, HBD 3, PSA 149.23, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCCCc4ccccc4)nc(Cl)nc32)C[C@@H]1O
InChIKey: ZIDPGZUWMCAOPV-ARFHVFGLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cell membrane incubated for 180 mins by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.9, ALogP 2.56, HBA 8, HBD 3, PSA 105.32, QED 0.38
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XQYINMZHVRUGDM-BZRPJOEJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 83.12 nM (pChEMBL 7.079999923706055)
Descriptors: MW 528.82, ALogP 8.52, HBA 3, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N(C)Cc2ccncc2)cc1
InChIKey: NVLXEJHFLFTLHY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 2.92, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): Fc1cc2sncc2cc1NCc1ncc(Cl)s1
InChIKey: SVOSNWMXNQHRIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Agonist activity at human TRPM5 expressed in CHO-K1 cells maintained at 80 mV final holding potential by syncroPatch assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 299.78, ALogP 4.16, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: DRMJPFBCRGYXTB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.49, ALogP 4.24, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCO)c2c(=O)[nH]1
InChIKey: WBHATACQVADBBY-MRVPVSSYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.33, ALogP 2.73, HBA 5, HBD 2, PSA 83.8, QED 0.68
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(=O)c3cccc(S(=O)(=O)F)c3)c2)n1
InChIKey: PCVAKEMJSSDXOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 654.12, ALogP 5.2, HBA 10, HBD 3, PSA 145.86, QED 0.21
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIKey: GNRYFELIUOQAJQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 361.23, ALogP 4.86, HBA 3, HBD 1, PSA 55.12, QED 0.71