lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: KMIRPDVWGYDNNF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 498.96, ALogP 4.09, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1cccc(F)c1)CC3
InChIKey: DBWPECXGRDJSFB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 470.57, ALogP 4.84, HBA 6, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: OWABCYZIWDJJJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 682.43, ALogP 7.97, HBA 7, HBD 1, PSA 99.52, QED 0.14
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCCN3CCOCC3)ncn2)CC1
InChIKey: ZVNOCLISQAJERC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 617.07, ALogP 5.51, HBA 7, HBD 3, PSA 108.48, QED 0.26
Compound (SMILES): Cc1cc(-c2cccnc2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: CKMKMCGQKLICGJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 375.48, ALogP 3.93, HBA 4, HBD 1, PSA 74.77, QED 0.75
Compound (SMILES): O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)sc12)C1CC1
InChIKey: UIICOJMWXQEEML-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.27, ALogP 5.62, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(-c4ccc(C(=O)N(C)OC)cc4)nc3)CC2)nc1
InChIKey: LTGCYWZJTLQOES-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 461.57, ALogP 4.03, HBA 7, HBD 0, PSA 80.68, QED 0.47
Compound (SMILES): c1ccc(COc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: FHHLTZCXNQJXOZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.42, ALogP 4.06, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN
InChIKey: IIKMSXLJVOAITE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.49, ALogP 1.91, HBA 6, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(Cc4ccccc4)CC3)cc12
InChIKey: DWIFPLVGEGWNAL-VAVYLYDRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.61, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): CN(C)c1cccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)c1
InChIKey: CGMYHYCUGZPGSU-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 340.42, ALogP 3.99, HBA 4, HBD 1, PSA 53.01, QED 0.86
Compound (SMILES): CCN(CC)c1nc(Nc2ccc(F)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: GDNJUHRXDYPPJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.32, ALogP 4.47, HBA 6, HBD 1, PSA 63.17, QED 0.66
Compound (SMILES): CC(C)Oc1ccc2[nH]nc(-c3ccnc(N4CCN(C)CC4)c3)c2c1
InChIKey: WMIJTBQNMQKKOA-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.45, ALogP 3.16, HBA 5, HBD 1, PSA 57.28, QED 0.78
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NCc4ccccc4)cc3)c12
InChIKey: XLLLPEWEVWGFPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.42, ALogP 4.26, HBA 3, HBD 3, PSA 82.7, QED 0.51
Compound (SMILES): CC1C=C(c2ccnc(N3Cc4cc(C(C)(C)C)sc4C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: ZERXFCXCKSMLMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 639.82, ALogP 5.21, HBA 9, HBD 2, PSA 98.24, QED 0.36
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(C(=O)N4CCCC4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: FOMPUZFBUQIWRP-IAPPQJPRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.67, ALogP 4, HBA 4, HBD 0, PSA 33.27, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3cccc(O)c3)c12
InChIKey: HJYHHNWAZMCDMT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 251.25, ALogP 1.78, HBA 5, HBD 3, PSA 111.61, QED 0.61
Compound (SMILES): C[N+](C)(C)C1CCc2ccc3ccoc3c2C1.O=C[O-]
InChIKey: KVJCIKLBYVEBRI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 230.33, ALogP 3, HBA 1, HBD 0, PSA 13.14, QED 0.69
Compound (SMILES): C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@H]1C
InChIKey: CBRJPFGIXUFMTM-GHMZBOCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2nnn(Cc3ccccc3)n2)COc2ccccc21
InChIKey: SDSKXUMJPYXQBG-AWEZNQCLSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells preincubated for 1 hr followed by ATP addition measured after 5 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 0.079 nM (pChEMBL 10.100000381469727)
Descriptors: MW 378.39, ALogP 0.88, HBA 7, HBD 1, PSA 102.24, QED 0.72
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12
InChIKey: BAKYVKJVQXJPSV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.31, ALogP 4.03, HBA 4, HBD 0, PSA 64.35, QED 0.36
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCOCCCCc2ccccc2)C1
InChIKey: JYECEDKUXBIHSW-AREMUKBSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 80.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.19, QED 0.31
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)OCCCCC2CCCCC2)C1=O
InChIKey: YFGQQEXFADUFBO-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.39, ALogP 2.22, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): COC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: SPWBTVFPPJDKLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 527.65, ALogP 5.84, HBA 9, HBD 1, PSA 100.37, QED 0.3
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(Cl)nn23)c1
InChIKey: DPVHKRYDZPCZCT-ZDUSSCGKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.8, ALogP 2.55, HBA 5, HBD 2, PSA 79.52, QED 0.75
Compound (SMILES): CNc1cnn(C)c(=O)c1Cl
InChIKey: ACZYSEPOODWZET-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 173.6, ALogP 0.48, HBA 4, HBD 1, PSA 46.92, QED 0.67
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIKey: XQWMIZNYEXDLCT-IRGTZXILSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5-alpha reductase 2 assessed as decrease in conversion of testosterone to dihydrotestosterone by chromatographic method
Measurement: IC50 = 76.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 462.63, ALogP 5.66, HBA 5, HBD 0, PSA 61.19, QED 0.42
Compound (SMILES): COc1ccc(C(=O)N2CC(c3cc(C)nc4ncnn34)CC(F)(F)C2)cc1C
InChIKey: IQFKBXVRSUXQJZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.42, ALogP 3.01, HBA 6, HBD 0, PSA 72.62, QED 0.67
Compound (SMILES): COC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)F
InChIKey: HKRZOQCTZYLMMH-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 298.16, ALogP -0.83, HBA 9, HBD 2, PSA 114.52, QED 0.55
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: YJLFXJUZBBBSCB-LHKMKVQPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 5 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 735.6, ALogP 4.35, HBA 6, HBD 5, PSA 114.29, QED 0.09
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCCc1ccncc1
InChIKey: WOGPTGWOXCXCFM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.61, ALogP 4.37, HBA 6, HBD 2, PSA 73.23, QED 0.31
Compound (SMILES): COc1ccc2nc(-c3ccc(O)cc3O)c(=O)n(CC(=O)O)c2c1
InChIKey: AAYSVCXDZGIHHE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as decrease in NADPH oxidation preincubated for 10 mins followed by substrate addition measured for 4 mins by spectrophotometer
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 342.31, ALogP 1.57, HBA 7, HBD 3, PSA 121.88, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](CC(C)C)N(C(=O)c2ccccn2)[C@@]12C(=O)Nc1c(F)cccc12
InChIKey: SNUQJLBWOCOVOE-LZDHAAFVSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.46, ALogP 3.12, HBA 5, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): CN(C)C(=O)c1ccc(OC2CCN(C(=O)Cc3ccccc3B(O)O)CC2)nc1
InChIKey: SFPKXCDZSAEQNQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.27
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(OC(F)(F)F)ccc5Br)CC4)cc3)c12
InChIKey: PIOFIWWMFVHCRR-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 904.52 nM (pChEMBL 6.039999961853027)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)NCCCN(C)C
InChIKey: YKJKYQMHFJGPAY-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 142.17 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.74, ALogP 5.51, HBA 4, HBD 2, PSA 57.5, QED 0.3
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NC5CCCCC5)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: JWKFMWDGISNHSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 536.59, ALogP 6.49, HBA 7, HBD 2, PSA 127.97, QED 0.18
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)oc1C(=O)N1CCC(CO)CC1
InChIKey: ZTCYJSLCZZJSFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 350.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(Cl)cc3Cl)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: CMEAFCLMXCDSPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 483.4, ALogP 5.38, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): c1ccc(CCCCN2CCCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: VESNCIYOISMLBP-GDLZYMKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.62, ALogP 5.83, HBA 2, HBD 0, PSA 6.48, QED 0.41
Compound (SMILES): CC(C)Nc1nc(NCc2cccnc2)c2sc(-c3ccccc3)cc2n1
InChIKey: QXGVXXWQESOXFR-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.5, ALogP 5.19, HBA 6, HBD 2, PSA 62.73, QED 0.49
Compound (SMILES): CCNc1nc(Nc2ccc3c(c2)NC(=O)COC3(C)C)nc2ccoc12
InChIKey: AGWKWHBSIUNPNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (unknown origin) using biotin-TYR1 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.41, ALogP 3.6, HBA 7, HBD 3, PSA 101.31, QED 0.65
Compound (SMILES): CN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1cccc(F)c1
InChIKey: GOAOGMJJIDYVSZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.32, ALogP 3.43, HBA 4, HBD 0, PSA 66.92, QED 0.72
Compound (SMILES): CC(C)C[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: BFWFSCPKWGRSPO-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 292.77, ALogP 2.72, HBA 3, HBD 1, PSA 64.33, QED 0.93
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: KHERCMVBZWDXCM-FVMQRRFMSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1051.35
Compound (SMILES): CN1C=CC(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: HPDDWVAJCJTSJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 70340 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.4, ALogP 2.06, HBA 5, HBD 2, PSA 78.67, QED 0.83
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cc(F)cc21
InChIKey: BTBPVWQJZDELHN-KRWDZBQOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.56, ALogP 3.7, HBA 8, HBD 1, PSA 103.18, QED 0.54
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c1
InChIKey: JPXVDXZIPPRIBE-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.51, ALogP 2.67, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(OC(C)C)cc1)CC(=O)N2
InChIKey: MZGBYYXCWRZACX-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 403.45, ALogP 3.11, HBA 7, HBD 2, PSA 110.61, QED 0.54
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2F)nc1C(=O)Nc1ccc(Oc2ccnc3[nH]ccc23)c(F)c1
InChIKey: TUJPISNEJSVWCB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 473.44, ALogP 4.74, HBA 6, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): COc1cc(/C=C2\CCC/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)ccc1OC(=O)C(C)C
InChIKey: GGLJCADIXKNJJO-GJHDBBOXSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 475.59, ALogP 5.31, HBA 6, HBD 0, PSA 65.07, QED 0.32
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3cccc(CO)c3)c21
InChIKey: XMOMDSOSOPPNHY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.4, ALogP 3.27, HBA 4, HBD 3, PSA 74.25, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C#N)cc2)cc1
InChIKey: PDHMVKPYBJAZQZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.47, ALogP 3.1, HBA 5, HBD 1, PSA 103.16, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c(C)c2)cc1
InChIKey: UYSFVRNMYWGKIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 594.72, ALogP 7.66, HBA 7, HBD 3, PSA 100.94, QED 0.15
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1
InChIKey: QWNGDOXELSIKNT-IFMALSPDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 60 mins by HTRF assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.59, ALogP 4, HBA 6, HBD 0, PSA 67.79, QED 0.49
Compound (SMILES): c1ccc(C[C@@H]2CN(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIKey: VCXGMWMEDVHRTD-AREMUKBSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.54, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCN(Cc1cc[nH]c1)C(=O)COc1ccc(C)cc1
InChIKey: WAYKZXUKVITVEM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 21752 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.35, ALogP 2.75, HBA 2, HBD 1, PSA 45.33, QED 0.88
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C4CC4)CC3)c2cc1OC
InChIKey: AFFYALXSRBVAPQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 413.52, ALogP 2.52, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1Cl)NC1=C(C(=O)O)CCCC1
InChIKey: GTBYYRMHGRYJPX-WUXMJOGZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.78, ALogP 3.28, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cscn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)CC2
InChIKey: NXEBCMOLCSKJGS-ZEQRLZLVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.56, ALogP 3.86, HBA 5, HBD 1, PSA 62.66, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(OCC(=O)O)cc2)cc1
InChIKey: FQEJUDVAQJIYGZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 341.41, ALogP 3.38, HBA 3, HBD 2, PSA 75.63, QED 0.84
Compound (SMILES): CCOc1cccc(-c2nnc3n2[C@@H]2CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)C[C@@H]2CC3)n1.Cl
InChIKey: CITBPMUCAXWFAY-UTNOBSBTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-AMC as substrate measured over 15 mins by fluorescence analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 514.55, ALogP 3.45, HBA 7, HBD 1, PSA 99.16, QED 0.49
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O
InChIKey: AVSZOSVPTLSHOV-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.69, ALogP 2.54, HBA 5, HBD 3, PSA 94.83, QED 0.59
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CCNCC5)n4)CCC3)cc2)cn1
InChIKey: NYYZJOQCAWHEFV-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 377.45, ALogP 1.99, HBA 8, HBD 2, PSA 105.99, QED 0.71
Compound (SMILES): CCOc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ZURCCCJDFZTXBT-OADYLZGLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 378.27, ALogP 0.76, HBA 8, HBD 5, PSA 193.45, QED 0.23
Compound (SMILES): C#Cc1c(C)nc(N)nc1NCCCC
InChIKey: IDFGHWVAVWVEOJ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 204.28, ALogP 1.56, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): COC(=O)Nc1ccc2c(c1)OCCC/C=C/C[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1
InChIKey: RGVIZVAQWOVXPM-IENVXTDSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 575.03, ALogP 4.87, HBA 9, HBD 3, PSA 148.94, QED 0.23
Compound (SMILES): CCCn1c(Oc2cc(C)ccn2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UCAPLRHXBPTPKN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.43, ALogP 3.68, HBA 6, HBD 1, PSA 85.69, QED 0.76
Compound (SMILES): Cc1noc(-c2ccc(-c3cc(C#N)cc(C4(C(C)C)C(C#N)=C(N)Oc5n[nH]c(C)c54)c3)s2)n1
InChIKey: SXRJRPVKNPAZAV-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 483.56, ALogP 4.71, HBA 9, HBD 2, PSA 150.43, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCC2)c1O
InChIKey: UOKBIVKXDFIZPG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 360.86, ALogP 3.29, HBA 4, HBD 3, PSA 95.5, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZBIAVKMTJUMDAN-SKNFKGCUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 2054.54
Compound (SMILES): C[C@H](CCC(=O)N1CCC(O)(CNC(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GPGVJAHUXFWIPP-NLPMUVRGSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 707.78, ALogP 6.98, HBA 6, HBD 4, PSA 119.33, QED 0.23
Compound (SMILES): NC(=O)c1cnn2cc(-c3ccccc3)cc2c1NCc1ccccc1
InChIKey: JIHXFLMVPFWIQS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.4, ALogP 3.71, HBA 4, HBD 2, PSA 72.42, QED 0.58
Compound (SMILES): C=CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC=C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIKey: WSPVJJIFQBGNQM-JUNIVEESSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1505.79
Compound (SMILES): CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)c3c2)CC1
InChIKey: CKMMXWDBUZJMGG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells after 90 mins by Western blot analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.52, ALogP 2.03, HBA 7, HBD 1, PSA 104.31, QED 0.66
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: MSBWLEGSKUQOKV-ATIYNZHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 107.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CC2)cc1
InChIKey: PPPWPXYBBQNZFG-SYZQJQIISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 425.53, ALogP 5.69, HBA 3, HBD 2, PSA 60.77, QED 0.52
Compound (SMILES): NC1(c2ccccc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: NHKDTKMZQNVCSK-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 352.4, ALogP 1.47, HBA 8, HBD 2, PSA 114.19, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cc(Cl)cc32)cc1
InChIKey: ALRWEUNFASKTRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 554.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 444.33, ALogP 2.28, HBA 5, HBD 4, PSA 125.68, QED 0.43
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: OQFCKLHYKFQRFF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.52, ALogP 5.75, HBA 4, HBD 0, PSA 70.4, QED 0.37
Compound (SMILES): Cc1nnc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)o1
InChIKey: UVBVJNRVACKCMP-OAHLLOKOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407.43, ALogP 1.58, HBA 9, HBD 1, PSA 136.09, QED 0.67
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1Oc1ccccc1S(C)(=O)=O
InChIKey: KPQIHWGQBKIPFY-JXFKEZNVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.57, ALogP 3.46, HBA 6, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C(C)C)c4c(N)ncnn34)c2)CC1
InChIKey: LMWQGAWUYLMAEO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.54, ALogP 3.09, HBA 8, HBD 1, PSA 97.58, QED 0.52
Compound (SMILES): CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCOCC5)c34)cnn2C)cc1
InChIKey: WYILHTZOUQRBDV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.49, ALogP 2.83, HBA 8, HBD 0, PSA 73.89, QED 0.52
Compound (SMILES): CCCCNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]3O[C@H](CO)[C@H](O)[C@H](OCc4cc5c(F)c(F)ccc5oc4=O)[C@H]3O)[C@@H]2O)nn1
InChIKey: SDKPFXUUVIUPGV-YKDVECABSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 734.75, ALogP -0.42, HBA 17, HBD 7, PSA 239.09, QED 0.07
Compound (SMILES): Cc1nn(C)c2cc(-c3ccc([C@@H](Oc4cc(N5CCC6(CC5)CN[C@H](C(=O)O)C6)nc(N)n4)C(F)(F)F)cc3)ccc12
InChIKey: CNMOTMAEBPPOPL-BKMJKUGQSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.63, ALogP 4.64, HBA 9, HBD 3, PSA 131.42, QED 0.29
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: KNNZNIYGBLJIFV-GDLMWWPGSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 899.07, ALogP 2.56, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)c1
InChIKey: YOQKLHUPUONSAT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2c[nH]c3ncccc23)cc1)NO
InChIKey: SHOQREDQWLKOGV-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 14.35 nM (pChEMBL 7.840000152587891)
Descriptors: MW 350.38, ALogP 2.05, HBA 4, HBD 4, PSA 107.11, QED 0.31
Compound (SMILES): Cc1nc(N)c(-c2nc(C3CCN(C)CC3)nn2C)nc1-c1cnc2ccccn12
InChIKey: MWQPICBYYQUVBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 403.49, ALogP 2.29, HBA 9, HBD 1, PSA 103.05, QED 0.56
Compound (SMILES): CN1CCN(CCOc2ccc3oc(-c4cc5ccccc5cn4)c/c(=N\O)c3c2)CC1
InChIKey: VTZVTNGEOSWIEY-HPNDGRJYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 430.51, ALogP 3.56, HBA 7, HBD 1, PSA 74.33, QED 0.39
Compound (SMILES): Cc1ccc2oc(=S)n(Cc3ccc(F)c(O)c3)c2c1
InChIKey: RKIIMYINDMLBJA-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 360 secs
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.33, ALogP 4.17, HBA 4, HBD 1, PSA 38.3, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc2ccc3c4c(nnc3c2c1)-c1ccccc1C4=O
InChIKey: WFPDZWNYSKMZEV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated kinetoplast DNA decatenation after 60 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 29060 nM (pChEMBL 4.539999961853027)
Descriptors: MW 383.45, ALogP 4.32, HBA 5, HBD 0, PSA 55.32, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1
InChIKey: MESVLCROVZFKRZ-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 551.64, ALogP 4.8, HBA 5, HBD 4, PSA 125.4, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)cc1C
InChIKey: CBBYSMQVHJHVOR-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.59, ALogP 4.45, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): Cc1c(-c2nnc(-c3ccccc3)c3conc23)cnn1-c1ccccc1
InChIKey: QNEWFYXZFBRINZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.39, ALogP 4.45, HBA 6, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(F)cc2C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: MEJXRCLMQDMNCE-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 39.08 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.29, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.32