lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C)Cc1cc2c(Cl)cn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2[nH]1
InChIKey: CBKBYOZCHKGFTA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.04, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)c(Cl)c1)c1ccc(O)cc1O
InChIKey: ROHDVIDCQSNCQQ-ORCRQEGFSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Binding affinity to DAPK1 (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 290.7, ALogP 3.35, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): Cc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1
InChIKey: CHEFVZFOAGIVGN-QGZVFWFLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.64, ALogP 3.72, HBA 9, HBD 2, PSA 91.21, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2c(F)cccc2F)c1
InChIKey: CRSNNZZFOUQPFF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of Nav1.8 (unknown origin) over expressed in HEK cells assessed as reduction in deltamethrin-stimulated channel activation by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.39, ALogP 4.83, HBA 5, HBD 1, PSA 85.36, QED 0.54
Compound (SMILES): CC1(C)c2c(C3CCNCC3)cccc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: QTWNMESEMNRZTE-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)nc1N1CCCC1=O
InChIKey: IOEQEKMLUWVQIX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.32, ALogP 2.51, HBA 4, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): O=C(c1ccccn1)N1CCc2[nH]c3c(Cl)c(Cl)ccc3c2C1
InChIKey: OVEFNJWQUKYZOZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 9260 nM (pChEMBL 5.03000020980835)
Descriptors: MW 346.22, ALogP 4.07, HBA 2, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CCCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XUSWJQHRAIDRLJ-JMYJPSAUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.65, ALogP 4.57, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6C(F)(F)F)cc5)[nH]c4c3)cc2)CC1
InChIKey: SCQZBQSLKSSVMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 38.63 nM (pChEMBL 7.409999847412109)
Descriptors: MW 555.6, ALogP 6.92, HBA 4, HBD 2, PSA 64.26, QED 0.25
Compound (SMILES): N#C[C@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIKey: RYGYDSGHCDEGJW-HEXPHNKUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 466.55, ALogP 4.74, HBA 4, HBD 1, PSA 90.63, QED 0.65
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: XKBCFQYDJQTADC-PMCHYTPCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal GST-tagged BRD4-BD1 (unknown origin) using biotinylated histon4 peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 742.26, ALogP 4.96, HBA 11, HBD 2, PSA 164.95, QED 0.16
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)c2cnc3ncccn23)CC1
InChIKey: DVJOVDALYQRVFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 410.46, ALogP 0.79, HBA 8, HBD 0, PSA 111.67, QED 0.57
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3cccc(NC(=O)NCc4ccccc4)c3Cl)c(N)n2)CC1
InChIKey: RNGPJEDIXYCNCN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 74.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 498.06, ALogP 4.5, HBA 7, HBD 4, PSA 122.19, QED 0.4
Compound (SMILES): O=C(CCCCCCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: OIYANMPWNHUHHD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 463.53, ALogP 4.99, HBA 6, HBD 3, PSA 105.58, QED 0.17
Compound (SMILES): Cc1ncc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: KYVMPTABRNGPPL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 311.35, ALogP 1.73, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cccc(Cl)c5)ncc34)cc2)CC1
InChIKey: YTEIPAZVLZSXIN-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 531.1, ALogP 5.72, HBA 7, HBD 2, PSA 69.45, QED 0.33
Compound (SMILES): COc1cccc2c(NC3CC(NS(N)(=O)=O)C3)ncnc12
InChIKey: SXBRPABURYHBKG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 323.38, ALogP 0.37, HBA 6, HBD 3, PSA 119.23, QED 0.73
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3noc4cc(F)ccc34)CC2)cc1)N(Cc1ccc(F)cc1F)C1CCNCC1
InChIKey: LWIJKPFEBVYESM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 652.72, ALogP 4.27, HBA 8, HBD 3, PSA 106.34, QED 0.22
Compound (SMILES): O=C(O)[C@@H]1[C@@H](O)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: ZGXBDXCNTJBNLO-AWKYNCJMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.54, ALogP 3.96, HBA 4, HBD 2, PSA 87.07, QED 0.68
Compound (SMILES): C=C(C(=O)Nc1ccc(OCC)c(OC)c1)C(F)(F)F
InChIKey: SJNWYWUDNCSPAG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 289.25, ALogP 3.15, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(Br)cc3)nn2)(Cc2cn(CCC#N)c3ccccc23)C(=O)O1
InChIKey: NAJKMRNIYQAHOI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 562.42, ALogP 4.51, HBA 9, HBD 0, PSA 112.03, QED 0.24
Compound (SMILES): O=C1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)N1[C@H]1C[C@@H](CCc2ccc3c(n2)NCCC3)C1
InChIKey: BMQFMRJXGZBMIX-SCWSEQNSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 468.58, ALogP 2.26, HBA 6, HBD 2, PSA 108.47, QED 0.6
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3C[C@H](COC4CCN(C[C@H]5CC[C@H](n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
InChIKey: JYFDCQYCCGNSLT-ZHCFUEETSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 896.01, ALogP 5.13, HBA 15, HBD 2, PSA 175.15, QED 0.16
Compound (SMILES): C=CCNC(=O)COC(=O)CCCCCCC
InChIKey: RFMFIWUIOVCQMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.33, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): C=C1C(=O)[C@]23[C@H](OC(=O)Nc4ccc(F)cc4)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2
InChIKey: WOCDVSFSMFFXEZ-HTOVRDFTSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in ICR mouse BMDM assessed as inhibition of LPS/ATP-stimulated IL-1 beta production in cell supernatant treated for 3 hrs with LPS followed by incubation with compound for 1 hr and later stimulated with ATP for 0.5 hrs by ELISA
Measurement: IC50 = 41.79 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.54, ALogP 3.58, HBA 6, HBD 3, PSA 105.09, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(Cn2c3ccccc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: PXXHWQKJGXZNQC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 19520 nM (pChEMBL 4.710000038146973)
Descriptors: MW 448.57, ALogP 5.86, HBA 4, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: PDDUMDNSIMWPAR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.42, ALogP 4.43, HBA 6, HBD 3, PSA 115.3, QED 0.48
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1c(Cl)c(O)c(O)c(O)c1Cl
InChIKey: PPKWOYUWZNIXLW-OWOJBTEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 114.6 nM (pChEMBL 6.940000057220459)
Descriptors: MW 442.03, ALogP 4.43, HBA 7, HBD 6, PSA 138.45, QED 0.24
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cc(F)ccc23)c(OC)cc1CN(C)C
InChIKey: XJJUWWZBHBYGPT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.42, ALogP 3.42, HBA 5, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: DOJQDJVQTYBERX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 518.6, ALogP 3.47, HBA 8, HBD 2, PSA 134.01, QED 0.34
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3cn[nH]c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: USEKFUYTPRLADR-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 574.43, ALogP 4.55, HBA 10, HBD 1, PSA 121.33, QED 0.28
Compound (SMILES): Cc1cc(=O)c(C(=O)OC(C)C(=O)Nc2nc(-c3ccccc3)cs2)nn1-c1ccccc1F
InChIKey: YTWBTUABBWLCDY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Binding affinity to LRRK2 (unknown origin) assessed as dissociation constant by F-NMR analysis
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 478.51, ALogP 3.99, HBA 8, HBD 1, PSA 103.18, QED 0.42
Compound (SMILES): Cc1cc(OCCCn2cc(-c3cccc(C(F)(F)F)c3)c3cc(C(=O)O)ccc32)cc(C)c1Cl
InChIKey: PAOCQGGSMJUXQP-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL-2 (unknown origin) as assessed as inhibition constant
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 501.93, ALogP 7.76, HBA 3, HBD 1, PSA 51.46, QED 0.26
Compound (SMILES): Cc1ccc(NCC2CNC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: LVVJVZNOPSQKEV-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.27, HBA 3, HBD 3, PSA 53.16, QED 0.6
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1cccc(Cl)c1)CCc1ccccc1-2
InChIKey: NXKPXSAYWGXSRD-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 323.78, ALogP 4.8, HBA 1, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CSC1CC(=O)N(CCCCCC(=O)OCC2OC(n3ccc(N)nc3=O)C(F)(F)C2O)C1=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: SLOXOQXWRHUKHR-JRBHRMJNSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to N-terminal His/GST-tagged recombinant human ROR1 (453 to 783 residues) extracted from baculovirus infected insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 3650.97
Compound (SMILES): Cn1nnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: YIWZEAJCOOZDSU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 459.46, ALogP 4.81, HBA 7, HBD 0, PSA 74.83, QED 0.38
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)ncc1CO
InChIKey: MSGMPPVUXMHDAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 597.74, ALogP 5.4, HBA 9, HBD 2, PSA 128.44, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Br)c(O)c3)c2cc1OC
InChIKey: VHGXANDKTROIJT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.21, ALogP 3.86, HBA 6, HBD 2, PSA 76.5, QED 0.72
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cn[nH]c3C)nc(N)c2cn1
InChIKey: RVHNUUOMXZPLTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 334.39, ALogP 2.7, HBA 7, HBD 3, PSA 110.33, QED 0.53
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: YUDOKQLLMSUACY-HZCBDIJESA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.47, ALogP 5.42, HBA 4, HBD 1, PSA 59.54, QED 0.43
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5CC(=O)N4)c3)CC2)c(C)n1
InChIKey: VIFHCMDPENQRBG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.49, ALogP 1.37, HBA 7, HBD 2, PSA 95.39, QED 0.66
Compound (SMILES): Cc1nc2ccc(-c3nc4cnc(NCC(F)(F)F)nc4n(-c4ccc(OC(F)F)cc4)c3=O)cc2n1C
InChIKey: MMXJFODTVNMYLE-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.45, ALogP 4.61, HBA 9, HBD 1, PSA 99.75, QED 0.32
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: XHELWXIKNCTIPU-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 631.63, ALogP 7.55, HBA 6, HBD 1, PSA 86.47, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]cc1-c1ccccc1F)c1ccccc1
InChIKey: HAOIKLVAQWPBJC-SFHVURJKSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to DCAF1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 351.38, ALogP 3.17, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3nsnc3c2)n1
InChIKey: XPHVLGRJTQHCON-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 400.47, ALogP 5.17, HBA 8, HBD 1, PSA 96.61, QED 0.46
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc([N+](=O)[O-])cc14
InChIKey: BHRDPYMDCSYXLO-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 367.41, ALogP 2.74, HBA 6, HBD 1, PSA 84.71, QED 0.37
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc5c(n4)CN(CC(F)(F)F)C54CCOCC4)cc3C3CC3)cncc21
InChIKey: NYZJXDZMGJSNMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 578.6, ALogP 4.53, HBA 9, HBD 2, PSA 124.08, QED 0.34
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)c3ccccc3)cc2)c[nH]1
InChIKey: VWUSIUUCNLIHAD-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 292.34, ALogP 2.59, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)CCC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: HBFZPXNOFOIWKZ-XRKRLSELSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 481.56, ALogP 6.2, HBA 3, HBD 1, PSA 32.7, QED 0.41
Compound (SMILES): CN1CN(C2CCCC2)Cc2c(O)ccc3oc(-c4ccc(O)cc4)c(c23)C1=O
InChIKey: LYNSKVCDLOADGV-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis H37Rv Pks-13 TE domain using 4-MUH as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 392.46, ALogP 4.3, HBA 5, HBD 2, PSA 77.15, QED 0.68
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(F)cc3)cc2o1
InChIKey: SKQACDXEJFEWQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): O=C(c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCC[C@H]1C(=O)O
InChIKey: LJSRWUOUMKHPKL-OIEOKELCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 440.56, ALogP 5.98, HBA 3, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccccc1
InChIKey: XBHHKPDPPHABEV-VOTSOKGWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 142.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.15, ALogP 4.01, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2cccc(Cl)c2)C1)c1cn(Cc2ccc(Cn3ccccc3=O)cc2)nn1
InChIKey: JERUVHUNFCRZBW-DKXQDJALSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKal using Acetyl-K- P-R-AFC as fluorogenic substrate by fluorescence based spectrofluorometric analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.96, ALogP 3.87, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: JUWOBQRVVIZCLC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.5, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1Cl.O=C(O)C(=O)O
InChIKey: YMPFWQRZHWCKPL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.79, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O
InChIKey: VVSKNZCTVQWOSB-WSCXZWOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to EphA4-LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1404.64
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)cc1
InChIKey: QZXWNGRYPWSPIT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 545.64, ALogP 2.34, HBA 8, HBD 3, PSA 131, QED 0.26
Compound (SMILES): NCC/N=C1/N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZLIQDFHJGBHZAQ-GBNDHIKLSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean Alpha-mannosidase using p-nitrophenyl glycoside as substrate
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 219.24, ALogP -3.61, HBA 6, HBD 6, PSA 131.33, QED 0.29
Compound (SMILES): CCc1nc(-c2ccc(OCC3CC3)cc2)sc1C(=O)O
InChIKey: FDPNQPCICHNUDN-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 303.38, ALogP 3.86, HBA 4, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)C1CCN([C@@H](C(=O)O)c2ccccc2)CC1
InChIKey: QKILNLBPJAYAMH-JOCHJYFZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.56, ALogP 3.03, HBA 5, HBD 3, PSA 94.56, QED 0.55
Compound (SMILES): Cc1ccc(CC(F)F)cc1-c1ccccc1NCCCn1cncc1C
InChIKey: FDEBDAPOUITARB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.46, ALogP 5.48, HBA 3, HBD 1, PSA 29.85, QED 0.53
Compound (SMILES): CCN(c1ccccc1)c1n/c(=N/Cc2ccccc2)ss1
InChIKey: BTEAAFMMYPPVHR-VLGSPTGOSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 327.48, ALogP 4.46, HBA 5, HBD 0, PSA 28.49, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CC[C@@H]3C[C@H]4CO[C@@H](C(C)C)[C@@]42O3)cc1
InChIKey: OOHWVXCAPBBIKS-LLNGCHJDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using Abz-Thr-Ile-Nle-Phe-(p-NO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by spectrofluorometric assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 644.83, ALogP 4.4, HBA 8, HBD 2, PSA 123.63, QED 0.33
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)Cc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: PIZFJOANGXRUNT-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 671.17, ALogP 5.74, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): N#Cc1c(F)ccc2c(C3=CCCNC3)c[nH]c12
InChIKey: ZFZSCXOBNBPXDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as IP1 accumulation by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 241.27, ALogP 2.56, HBA 2, HBD 2, PSA 51.61, QED 0.81
Compound (SMILES): Cn1cc(-c2onc(C(=O)O)c2CO)c2ccccc21
InChIKey: JJKVKHLXSDXTKH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 272.26, ALogP 2.02, HBA 5, HBD 2, PSA 88.49, QED 0.76
Compound (SMILES): S=C(N/N=C/c1c[nH]c2ccccc12)Nc1c2ccccc2nc2ccccc12
InChIKey: IEAOZOZMZZUTQE-AFUMVMLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.1, QED 0.17
Compound (SMILES): C=C(F)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIKey: FRWPAGJSMBMLSP-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.26, ALogP 1.91, HBA 5, HBD 1, PSA 73.86, QED 0.66
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1cccnc1
InChIKey: MKACADPREUQNFP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): CC1(C)[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGGUEOWMYGOTNY-LWJBMVMHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 450.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 729.01, ALogP 5.52, HBA 8, HBD 5, PSA 146.58, QED 0.23
Compound (SMILES): CSc1ccccc1NC(=O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: RXBRLSHSTSHXGM-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.45, ALogP 6.07, HBA 3, HBD 1, PSA 42.24, QED 0.45
Compound (SMILES): O=C(NCC1Cc2ccccc2C1)c1c(-c2ccc(Cl)cc2)nc2occn12
InChIKey: BAJDJYOZRQJWEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 391.86, ALogP 4.39, HBA 4, HBD 1, PSA 59.54, QED 0.56
Compound (SMILES): CNCCNc1cc[nH]c(=O)c1-c1nc2cc(F)ccc2[nH]1
InChIKey: PZEJBVGTOHRFBF-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 = 35110 nM (pChEMBL 4.460000038146973)
Descriptors: MW 301.33, ALogP 1.69, HBA 4, HBD 4, PSA 85.6, QED 0.54
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: DNEQQMFCFMDZQX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 399.43, ALogP 4.86, HBA 4, HBD 1, PSA 59.54, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4ccc(F)cc4C3=O)o2)c(Cl)c1
InChIKey: UCKKCCHKMVUCIS-CXUHLZMHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 15 mins by absorbance based microplate reader analysis
Measurement: IC50 = 19430 nM (pChEMBL 4.710000038146973)
Descriptors: MW 396.76, ALogP 4.9, HBA 4, HBD 1, PSA 84.58, QED 0.5
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCO)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: OEMIRVILHWEQEA-OYRHEFFESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 676.85, ALogP 7.08, HBA 9, HBD 1, PSA 133.27, QED 0.24
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2c(N)noc2n1
InChIKey: NKQWMWBXHQQSIR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.38, ALogP 4.56, HBA 5, HBD 3, PSA 106.07, QED 0.49
Compound (SMILES): Cc1cccc(CNC(=O)c2cc3c4cc(Cl)ccc4n(Cc4ccc(C#N)cc4)c3cn2)n1
InChIKey: LUQQUGOZLAJWJR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 5.4, HBA 5, HBD 1, PSA 83.6, QED 0.38
Compound (SMILES): O=C1CCC(c2cccc3cc[nH]c23)C(=O)N1
InChIKey: YFUJRFQFUAJPCH-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 228.25, ALogP 1.69, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): N#CCCc1cc2c(nc(-c3ccncn3)c3cc(CN4CCOCC4=O)n([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cccc2ccc(F)cc12
InChIKey: NTJZENDZDQZYQI-DMXBLCQCSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 655.71, ALogP 6.09, HBA 8, HBD 1, PSA 108.96, QED 0.22
Compound (SMILES): CNCCN1CC[C@@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: WMLCUWLXOJRZEV-QGZVFWFLSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 425.92, ALogP 3.54, HBA 6, HBD 2, PSA 83.29, QED 0.6
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCNC(=O)COc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: DEQIXSVKAIXQDY-VNSGOYEMSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1004.1
Compound (SMILES): Cn1c(-c2c(N[C@H]3CC[C@@H](O)CC3)cc[nH]c2=O)nc2ccccc21
InChIKey: JAWYCKHBSMETFN-BETUJISGSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPKalpha (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.41, ALogP 2.64, HBA 5, HBD 3, PSA 82.94, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)CN5CCOCC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: FSHPUFPFNMNSFT-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 523.68, ALogP 5.19, HBA 5, HBD 2, PSA 73.49, QED 0.35
Compound (SMILES): Cc1ccc(NC[C@@]2(C)CCCN2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: ICWYHFADYMCXSX-NIYFSFCBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET based analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.55, ALogP 5.19, HBA 3, HBD 3, PSA 53.16, QED 0.53
Compound (SMILES): N#Cc1c(-c2ccc(Br)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: OUJXJQRELOYYHC-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 438.76, ALogP 5.08, HBA 5, HBD 1, PSA 69.54, QED 0.46
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CS(C)(=O)=O)cc4)n3)cc21
InChIKey: CGASSILIYQKJBS-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 436.54, ALogP 3.45, HBA 6, HBD 2, PSA 101.05, QED 0.64
Compound (SMILES): CC1(N)CCN(c2nc3ccc(Sc4ccnc5c4OC[C@@H]4CCCN54)cc3o2)CC1
InChIKey: CXCXRZMPACVXRR-HNNXBMFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 4.05, HBA 8, HBD 1, PSA 80.65, QED 0.66
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: XCDWPRXBEINKQZ-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 424.73 nM (pChEMBL 6.369999885559082)
Descriptors: MW 621.7, ALogP 4.32, HBA 10, HBD 2, PSA 144.33, QED 0.26
Compound (SMILES): CCC1(CC)C(=O)N(c2cccc(CN3CCN(Cc4ccc(Br)cc4)CC3)c2)C1=O
InChIKey: BGOMDQXQHRMQKC-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.44, ALogP 4.45, HBA 4, HBD 0, PSA 43.86, QED 0.43
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)sc12
InChIKey: GIJCFBIOYQOGKR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 419.51, ALogP 5.53, HBA 4, HBD 4, PSA 98.91, QED 0.34
Compound (SMILES): C[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIKey: POJJOFIAOXQXCM-BBANXZPOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.57, ALogP 5.23, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCCNC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N1
InChIKey: TYENIUDMXPRBOL-DSXJZEJNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.5, ALogP 4.81, HBA 4, HBD 2, PSA 91.4, QED 0.57
Compound (SMILES): CC(C)Oc1ncnc2c1nc(-c1ccc(OCCN3CCN(C)CC3)cc1)n2Cc1ccccc1
InChIKey: WKCQDLMACGTMFZ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta using dTTP as substrate incubated for 1 hr PPiLight inorganic pyrophosphate assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.62, ALogP 3.96, HBA 8, HBD 0, PSA 68.54, QED 0.35