lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(c2ccccc2Cl)CCC12CCCN2CC1CC1
InChIKey: MVPBIWQJQASYPA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin) using 3H-cortisone as substrate by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.82, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): C[C@H]1CN(c2cn3c(n2)-c2ccc(N4CCC[C@H]4C(N)=O)cc2OCC3)C(=O)O1
InChIKey: AYTTVIUQQDMGRU-WFASDCNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 6.49 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.44, ALogP 1.74, HBA 7, HBD 1, PSA 102.92, QED 0.85
Compound (SMILES): Cc1c(COc2ccc(CN(C)CCCCC(=O)NO)c(F)c2)cccc1-c1ccccc1
InChIKey: TYQCNIGSFMZAAF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys-(acetyl)-AMC as substrate incubated for 0.5 hr and measured after 20 mins by fluorescence assay
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 450.55, ALogP 5.49, HBA 4, HBD 2, PSA 61.8, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RRALFQLGJKZGBF-ZAGFFSAWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 4067.52
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCCCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: CCJFYMFHKBZQSI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 525.48, ALogP 7.08, HBA 3, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@H](C1CC1)CCO2
InChIKey: YYUZEYWEXPZHOG-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human C-terminal nanoLuc-tagged BCL6 expressed in HEK293T cells co-expressing HaloTagged-SMRT using NanoBRET furimazine as substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 421.89, ALogP 4.18, HBA 7, HBD 2, PSA 91.97, QED 0.62
Compound (SMILES): CCC(C)COc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: LBVBVGWILMIBBX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity against human GPBAR1 expressed in HEK293T cells assessed as transactivation of cAMP-responsive element incubated for 18 hrs by Dual-Luciferase reporter assay based luminometer analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.42, ALogP 5.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(Cl)cccc2C1=O
InChIKey: HEBMHCMWFKUFMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.89, ALogP 3.28, HBA 6, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2cccc(F)c2)cs1
InChIKey: BTSMILRZVSNPNM-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 80.57 nM (pChEMBL 7.090000152587891)
Descriptors: MW 418.5, ALogP 5.87, HBA 4, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): CCC(C)Oc1cc(NC(=O)/C(C#N)=C(/C)O)c(F)cc1-c1cc(F)cc(F)c1
InChIKey: UMGVAVHQNQMCIU-ATVHPVEESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal SUMO-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate by DCIP based microplate reader analysis
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 404.39, ALogP 5.24, HBA 4, HBD 2, PSA 82.35, QED 0.39
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC(=O)C2CC2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: WUTHDAGKVXVWKL-ZFHKOKEKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 688.6, ALogP 6.94, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2ccc(C#Cc3ccccc3)cc2C1=O
InChIKey: DRZFMIOMDPCEKY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.57, ALogP 4.02, HBA 6, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)cc1NC1CCOCC1
InChIKey: SARPTDQIBWRNNB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 551.74, ALogP 3.3, HBA 9, HBD 3, PSA 108.22, QED 0.43
Compound (SMILES): CCc1cc2ncc(CN3CC(Nc4ccc(C(=O)NC)nc4)C3)cc2[nH]c1=O
InChIKey: YEEMANFJIXWISV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 392.46, ALogP 1.54, HBA 6, HBD 3, PSA 103.01, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CSC(N)=O)cc1
InChIKey: HUCSOIGADMBWPJ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 240.28, ALogP 1.45, HBA 4, HBD 2, PSA 81.42, QED 0.83
Compound (SMILES): CNC(=O)c1cccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccccc2)c1
InChIKey: CCJNPEWPLABWFD-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 419.49, ALogP 4.64, HBA 4, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(N)c1nc(CC(C)C)n(CC(C)O)c12
InChIKey: LXDSLLPAGXXPBA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 356.43, ALogP 2.53, HBA 7, HBD 2, PSA 103.26, QED 0.68
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccc4ccccc34)cc2)[C@H]1NC(C)=O
InChIKey: HSJCRIDLCLQZKM-FRXPANAUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2069.6 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.64, ALogP 5.46, HBA 4, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cc1c(C(C#N)c2c(F)cccc2Cl)nc(SC(C)C)[nH]c1=O
InChIKey: OCNANUIZTCHNCO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 351.83, ALogP 4.03, HBA 4, HBD 1, PSA 69.54, QED 0.67
Compound (SMILES): C[C@H]1[C@@H](CO)OC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: QPJYAXKFQRBVOU-JOYOIKCWSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1716 nM (pChEMBL 5.760000228881836)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): Cn1ccnc1SCC1CCC(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: WQTXMYKTSATUOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.55, ALogP 3.48, HBA 6, HBD 0, PSA 61.19, QED 0.73
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cn(Cc3ccc(O)c(OC)c3)nn2)ccc1O
InChIKey: NVEBLHAMIVVHJT-AWQFTUOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 397.39, ALogP 1.52, HBA 9, HBD 3, PSA 131.09, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2[nH]cc(F)c12
InChIKey: RWXFMIUPGZFSPK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 331.33, ALogP 2.75, HBA 6, HBD 3, PSA 95.69, QED 0.54
Compound (SMILES): Cc1cc(CN2CCOCC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: LRPWZWOTQVVPME-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.56, ALogP 5.23, HBA 5, HBD 0, PSA 54.08, QED 0.44
Compound (SMILES): CC1C(=O)NN=C(Cc2ccc(F)c(C(=O)C3CC(=O)N(C4CCC4)C(C)C3)c2)C1C
InChIKey: BNIMPVBSDCJTNY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full length PARP1 expressed in Escherichia coli rosetta (DE3) incubated for 20 mins by fluorescence analysis
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 427.52, ALogP 3.49, HBA 4, HBD 1, PSA 78.84, QED 0.73
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(CC1CCC1)=C2c1ccc(CC2CN(CCCF)C2)cc1
InChIKey: QITUUGITXWRHLV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor alpha degradation in human MCF7 cells incubated for 4 hrs by Alexa-488 dye based in-cell western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.62, ALogP 6.55, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)NNC(=O)CNC(=N)NCCC[C@H](N[N+](=O)[O-])C(=O)O
InChIKey: SSJASBYSXYSQFE-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 588.6, ALogP 0.63, HBA 10, HBD 7, PSA 229.93, QED 0.05
Compound (SMILES): N#Cc1ccc(COc2ccc3c(c2)SCC(=O)N3)cc1
InChIKey: LEAPEVPOKKKURT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.35, ALogP 3.18, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): Cn1c(N2CCN(Cc3ccccc3C(F)(F)F)C(=O)C2)cc(=O)[nH]c1=O
InChIKey: HMYBCZIMVAMARM-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.34, ALogP 0.94, HBA 5, HBD 1, PSA 78.41, QED 0.86
Compound (SMILES): COc1cc(O)c2c(c1)Cc1ccc(o1)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: QQTHNRURXQFSAU-MZBZXASESA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.35, ALogP 3.27, HBA 6, HBD 1, PSA 85.97, QED 0.8
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: RCXGYDPPYKVDAP-SALLFFCHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 678.4, ALogP -0.39, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: NLVRHQFXQFSBQK-OEMFJLHTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-COV2 main protease using DabcylKTSAVLQISGFRKM-E(Edans)-N1-as substrate by FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 593.68, ALogP 2.43, HBA 8, HBD 4, PSA 164.7, QED 0.27
Compound (SMILES): Cc1cccc(F)c1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: HPWNEPMYANAZIO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.34, ALogP 4.38, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CC(=O)N1c2ccccc2[C@H](Nc2ccc(C#N)cn2)C[C@@H]1C
InChIKey: PRUMZEKQBKQJKY-BLLLJJGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 3.25, HBA 4, HBD 1, PSA 69.02, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N1CCCN(Cc2ccccc2)CC1
InChIKey: ZQMOCCNICWGCHS-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.39, ALogP 3.7, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ONYUZXFTGVVTRN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) expressed in Escherichia coli BL21 codon plus cells by isothermal titration calorimetry
Measurement: Kd = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 622.67, ALogP 3.05, HBA 9, HBD 2, PSA 177.05, QED 0.25
Compound (SMILES): O=C(O)c1cc(-n2cc(CS(=O)(=O)O)nn2)cc(-n2cc(CS(=O)(=O)O)nn2)c1
InChIKey: XUFABGICFKBVNB-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 444.41, ALogP -0.68, HBA 11, HBD 3, PSA 207.46, QED 0.39
Compound (SMILES): CC(C)N(C[C@H]1C[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)[C@H]1C[C@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: RKRUMZCAPLOLQM-ZCCKAHTMSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L by hotspot PMT activity assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 559.76, ALogP 4.43, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): C=CC(=O)NCCCCCC(=O)N1CCN(S(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: AVLNTCDWZVFSBY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of recombinant human TG2 expressed in Escherichia coli assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate by colorimetric assay
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 486.64, ALogP 2.6, HBA 5, HBD 1, PSA 90.03, QED 0.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: QEERBJGXPQZLEC-XNIJJKJLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 469.41, ALogP -0.95, HBA 12, HBD 4, PSA 208.62, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VENBOXOEVOUMJD-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 506.36, ALogP 1.61, HBA 10, HBD 4, PSA 134.78, QED 0.39
Compound (SMILES): COc1cc(CN(c2ccc(F)c(C#Cc3cnc4[nH]nc(-c5ccc(F)cc5)c4c3)c2F)S(=O)(=O)c2cccnc2)c([N+](=O)[O-])cc1OC
InChIKey: BSBMWIPNLRRUIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of GST-tagged recombinant human B-RAF V600E mutant expressed in baculovirus expression system incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.65, ALogP 6.16, HBA 9, HBD 1, PSA 153.44, QED 0.11
Compound (SMILES): COc1cc2nc(C(N)CC(C)C)ncc2cc1-c1cnco1
InChIKey: JLKYHNOVHBKUGP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant human GST-Xa-tagged-AAK1 (30 to 330 residues) using (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 312.37, ALogP 3.34, HBA 6, HBD 1, PSA 87.06, QED 0.78
Compound (SMILES): COc1cc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: VTMHHYZIHFLGHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by Qpatch-clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.48, ALogP 2.06, HBA 8, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(C3=CC[C@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: QRQOYUNGZSQNMP-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.42, ALogP 2.79, HBA 5, HBD 2, PSA 88.39, QED 0.81
Compound (SMILES): COc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)cc1
InChIKey: DYHIDLVPAGVHHF-OKILXGFUSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 337.43, ALogP 3.13, HBA 6, HBD 2, PSA 91.98, QED 0.77
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HHNBQWUUSAFOOS-OAHLLOKOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 399.51, ALogP 1.54, HBA 5, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)c(C)nc21
InChIKey: IEYFYHAQSNSXRD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.8, ALogP 2.99, HBA 5, HBD 3, PSA 107.16, QED 0.66
Compound (SMILES): COc1ccc2cc(C(C)C(=O)O/N=C(\N)c3ccc(Cl)cc3)ccc2c1
InChIKey: TTYUDVOWOWVZSA-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Ovis aries
UniProt: O78750
Assay: Inhibition of ovine COX-2 colorimetric enzyme immunoassay
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.85, ALogP 4.47, HBA 4, HBD 1, PSA 73.91, QED 0.31
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)NCc3ccncc3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: RYHZGPSUGSWOFT-PLEJFHHTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 36590 nM (pChEMBL 4.440000057220459)
Descriptors: MW 674.66, ALogP 1.16, HBA 15, HBD 1, PSA 201.18, QED 0.19
Compound (SMILES): CC(C)(C)n1nc(-c2cccc(NC(=O)/C(C#N)=C/c3ccccc3Br)c2)c2c(=O)[nH]cnc21
InChIKey: VCGNDPHLULGEKJ-GZTJUZNOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to CDK2 (unknown origin)
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 517.39, ALogP 4.85, HBA 6, HBD 2, PSA 116.46, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: WPGZOKVXIMSGGR-DDFWIJSPSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1475.76
Compound (SMILES): Clc1ccccc1-c1ccc(CNCC2(N3CCCC3)COC2)o1
InChIKey: QHNARTNMADDQGU-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 346.86, ALogP 3.55, HBA 4, HBD 1, PSA 37.64, QED 0.87
Compound (SMILES): O=C1c2ccc(-c3cnc4[nH]ccc4c3)cc2OCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: RHVVCEWAMWWAQO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 2345 nM (pChEMBL 5.630000114440918)
Descriptors: MW 445.52, ALogP 5.93, HBA 3, HBD 1, PSA 58.22, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: XASJTHJCJUPOBO-DKFLDVSASA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 1147.32
Compound (SMILES): COc1cccc(-c2cccc(N(CC34CCC(c5nc(C6CC6)no5)(CC3)CC4)C(=O)C3CCCCC3)c2)c1
InChIKey: BMJCAPSFAXHVTB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 539.72, ALogP 7.83, HBA 5, HBD 0, PSA 68.46, QED 0.29
Compound (SMILES): C#Cc1ccc2c(ccc3[n+]2C(OC)C[Se]3)c1
InChIKey: IKBIHGGHDUFLKT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro preincubated for 60 mins followed by addition of Dabcyl-KNSTLQSGLRKE-Edans fluorogenic peptide as substrate by FRET assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 289.22
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)cc(NC(=O)CCCCC(=O)NO)c2C)c(=O)[nH]1
InChIKey: JDFLFJPHUDSRBY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 689.81, ALogP 4.35, HBA 9, HBD 5, PSA 186.06, QED 0.11
Compound (SMILES): Cc1ccc(N)cc1CN(C)[C@H](C)c1cccc2ccccc12
InChIKey: VDCCGGIBUYGMIS-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 PLpro BetaCoV/Wuhan/WIV04/2019 strain (1564 to 1876 residues) expressed in Escherichia coli BL21(DE3) using FRET substrate measured after 3 hrs by enzymatic assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 304.44, ALogP 4.92, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)NCc3ccco3)C2)cc1
InChIKey: SXOYDXVELGNENN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 526.53, ALogP 1.1, HBA 9, HBD 4, PSA 184.41, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1CCN(Cc3ccc(F)cc3F)CC1)C2
InChIKey: WHJBBPVRAJCNOX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 451.54, ALogP 3.98, HBA 5, HBD 0, PSA 55.84, QED 0.67
Compound (SMILES): O=C(O)CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: OMNMBRYWMDGTKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) using biotin-labelled IRS-1 peptide as substrate incubated for 15 mins by ELISA based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.5, ALogP 4.39, HBA 7, HBD 2, PSA 98.91, QED 0.36
Compound (SMILES): C=CCc1ccc(OC(=O)/C=C/c2ccc(O)c(O)c2)c(OC)c1
InChIKey: GAMAVNRUUVIENK-JXMROGBWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate incubated for 15 mins by Amplex Red reagent based fluorometric analysis
Measurement: IC50 = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 326.35, ALogP 3.45, HBA 5, HBD 2, PSA 75.99, QED 0.28
Compound (SMILES): CC(c1ccccc1Cl)N(C)Cc1cc(O)ccc1Cl
InChIKey: GLKNRAMNVBQDLU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 papain-like protease (1564 to 1876 residues) expressed in Escherichia coli BL21 (DE3) using Dabcyl-FTLRGG/APTKV as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by FRET assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 310.22, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccc(C(=O)N3CCNCC3)cc2)ccn1
InChIKey: GRUFENPMXMOJFH-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 386.46, ALogP 3.05, HBA 4, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4ccnc4C(F)F)cc3-c3cn(C)nc3C(F)(F)F)C2=O)cc(OC)c1
InChIKey: NPPUETMCSMKHAQ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive binding affinity to N-terminal 6xHis-SUMO-tagged human WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold (DE3) cells assessed as inhibition constant using 10-mer-Thr-FAM peptide as substrate incubated for 1 hr by Lantha Screen based TR-FRET assay
Measurement: Ki > 6.7 nM (pChEMBL 8.173999786376953)
Descriptors: MW 575.54, ALogP 5.5, HBA 7, HBD 0, PSA 74.41, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)o1
InChIKey: SUPHFIOVYAHQCL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incubated for 30 mins by MST assay
Measurement: Kd = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 395.44, ALogP 2.71, HBA 7, HBD 1, PSA 104.16, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)c(N2CCC(C(=O)O)CC2)c1
InChIKey: RHAPLUWTHUHQRD-IZZNHLLZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R assessed as increase in alpha-MSH induced cAMP level
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 579.69, ALogP 5.27, HBA 6, HBD 2, PSA 90.7, QED 0.4
Compound (SMILES): COc1ccccc1COc1ccc(C(N)=O)c(F)c1
InChIKey: AUATYPASZRYFMP-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 275.28, ALogP 2.51, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CN(C)CCN(C)c1ccc(Nc2ncc3cc(CNc4ccccc4)n(C4CCCC4)c3n2)cc1
InChIKey: TZWIEWCTZPUFCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.66, ALogP 5.9, HBA 7, HBD 2, PSA 61.25, QED 0.29
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2F)o1
InChIKey: UXRGJCGBRYIDNM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.42, ALogP 3.25, HBA 5, HBD 1, PSA 102.84, QED 0.7
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cccnc2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: XEFYJHCPILXFKJ-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase-3 using Ac-Asp-Glu-Val-Asp-pNA as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.4, ALogP 4.1, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Nc2cccc([C@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@@]5(C)c3cccc(NC(=O)c4ccc(OC)cc4)c3)c2)cc1
InChIKey: CEFZLJAZLPOVTE-WMUVQLMLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): CC(C)(C)OCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MIVLEFNRXJOETP-YKAPJTMCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1091.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: HJMVTHSVZXNLJT-BOEYDHSVSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 1471.68
Compound (SMILES): CCN(c1cc(-c2ccc(CCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IGJHOEUXDQOTHC-WBCKFURZSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using H3-derivede peptide (21 to 44) as substrate incubated for 60 min in presence of SAM by MTase-Glo assay
Measurement: IC50 = 77790 nM (pChEMBL 4.110000133514404)
Descriptors: MW 899.56, ALogP 8.76, HBA 10, HBD 3, PSA 146.6, QED 0.11
Compound (SMILES): CCCCNc1ncc(C(=O)NC2CCN(CCC[18F])CC2)c(N[C@H]2CC[C@H](O)CC2)n1
InChIKey: KOWRWJFANSWOCN-URMQAUSWSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Mus musculus
UniProt: Q60805
Assay: Binding affinity to MERTK in cuprizone-challenged C57BL/6 mouse whole brain assessed as dissociation constant at 18.1 nM by autoradiography
Measurement: Kd = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 450.6, ALogP 2.96, HBA 7, HBD 4, PSA 102.41, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@H](C(=O)OC(C)(C)C)C(C)C)n2)cc1
InChIKey: SZIMAFYERMAKFB-INIZCTEOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.48, ALogP 3.35, HBA 8, HBD 3, PSA 118.13, QED 0.61
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(C)c(C)c2)c(-c2ccccc2)c1C(=O)OCC
InChIKey: KEFMXQBWCHXBRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 392.46, ALogP 4.51, HBA 6, HBD 0, PSA 70.42, QED 0.58
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CCC(Nc5nnc(NC(=O)Cc6ccccn6)s5)CC4)nn3)nn2)cc1OC
InChIKey: IJTLZIMRUNKBQU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 60.72 nM (pChEMBL 7.21999979019165)
Descriptors: MW 684.79, ALogP 3.21, HBA 15, HBD 3, PSA 187.09, QED 0.15
Compound (SMILES): Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1
InChIKey: SDVNXUSLFWQHQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus infected Sf21 cells incubated for 1 hrs in the presence of ATP by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.05, ALogP 4.25, HBA 8, HBD 4, PSA 141.34, QED 0.27
Compound (SMILES): N#Cc1ccc(CN2C(=O)C3=C(CCN(Cc4ccc(C(=O)Nc5ccccc5N)cc4)C3)N3CCN=C23)cc1
InChIKey: ZVWWYPVETHVKJF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 531.62, ALogP 3.57, HBA 7, HBD 2, PSA 118.06, QED 0.47
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2cccnc12
InChIKey: IXUDNUSDCOWUEY-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.4, ALogP 3.39, HBA 6, HBD 2, PSA 70.93, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIKey: PYNQEXRMUZGFQO-VFPJVFCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells assessed as change in relative fluorescence unit using MCA-TSAVLQSGFRK(DNP)M as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by microplate reader based FRET assay
Measurement: IC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 566.74, ALogP 3.29, HBA 5, HBD 4, PSA 133.47, QED 0.2
Compound (SMILES): COc1cc2oc(=O)ccc2cc1C[C@@H](OC)C(C)(C)O
InChIKey: BJKLRKFULSVNGY-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase in virus infected human C8166 cells assessed as reduction in virus-induced cytopathic effect by MTT assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.33, ALogP 2.13, HBA 5, HBD 1, PSA 68.9, QED 0.85
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(C#N)cn1
InChIKey: OCUGAXIEMUIWCX-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis wild type DprE1 expressed in Escherichia coli BL21 DE3 assessed as formation of resorufin using FPR as substrate incubated for 10 mins by Amplex Red dye microplate assay
Measurement: IC50 = 41240 nM (pChEMBL 4.380000114440918)
Descriptors: MW 344.35, ALogP 2.15, HBA 7, HBD 2, PSA 121.18, QED 0.88
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1ccccc1)c1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UDENKAQRYIQHNB-SFHVURJKSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K peptide as substrate incubated for 30 mins by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.5, ALogP 3.11, HBA 4, HBD 3, PSA 95.08, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: LOYCNPQKXQBQRN-MMAYBBQWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 754.97, ALogP 3.51, HBA 7, HBD 5, PSA 171.96, QED 0.12
Compound (SMILES): CC(C)c1cc(C(=O)N(C)Cc2ccc(C(=O)NO)cc2)c(O)cc1O
InChIKey: PDCLLGDACURYDE-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence plate reader
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.39, ALogP 2.61, HBA 5, HBD 4, PSA 110.1, QED 0.49
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: URNMLEUXJIBQEI-JSHGGYKJSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant INMT (1 to 263 residues) expressed in Escherichia coli BL21 (DE3) cells using S-(5'-Adenosyl)-L-methionine chloride dihydrochloride and 9H-pyrido[3,4-b]indole as substrate incubated for 2.5 hrs by MTase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1192.41
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(OCC(=O)OC(C)(C)C)c(OC)c3)on2)ccc1OCC(=O)OC(C)(C)C
InChIKey: SQSQWPOUJSFMCF-UTLPMFLDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 593.67, ALogP 6.47, HBA 10, HBD 0, PSA 115.55, QED 0.22
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1
InChIKey: AKGOFLVEVUSUIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.5, ALogP 4.74, HBA 4, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)cn3)n2)cc1Cl
InChIKey: JHWPKRPDSYTFNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.76, ALogP 3.11, HBA 5, HBD 1, PSA 83.6, QED 0.78
Compound (SMILES): O=C(CCCCC/C=C/c1csc(Br)n1)NO
InChIKey: WLRUIAIHXAKVSH-GQCTYLIASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length his6/FLAG-tagged human recombinant HDAC1(1 to 482 residues) expressed in Sf9 insect cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 319.22, ALogP 3.37, HBA 4, HBD 2, PSA 62.22, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)s1
InChIKey: JFTIBWFVEQKHMS-UHFFFAOYSA-N
Target: Nuclear factor of activated T-cells, cytoplasmic 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95644
Assay: Inhibition of NFATC activity in HEK293T cells preincubated for 2 hrs followed by ionomycin/phorbol 12-myristate 13-acetate stimulation and measured after 4 hrs by luciferase reporter assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.41, ALogP 4.53, HBA 5, HBD 3, PSA 104.37, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)OCc2ccc3c(c2)OCO3)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: GYPDJDPHEBSSJC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition measured every 1 min for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 520.61, ALogP 5.09, HBA 9, HBD 1, PSA 87.08, QED 0.36