lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)CSC(=S)N/N=C/c2ccccn2)cc1
InChIKey: ANZOBRRZWYTMPC-CIAFOILYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.55, ALogP 3.96, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cnc3c(n2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: XSMGPUAMTQICDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.47, ALogP 1.92, HBA 6, HBD 1, PSA 95.5, QED 0.86
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5ccc(O)cc5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: LAOPBSKJOXMHRY-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.53, ALogP 4.61, HBA 8, HBD 3, PSA 113.13, QED 0.33
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCc1ccsc1)C(=O)O
InChIKey: KQMWEHCJOIORDW-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 245.26, ALogP 0.13, HBA 5, HBD 3, PSA 109.85, QED 0.66
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MMFRQRPLJPRESI-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 556.11, ALogP 5.56, HBA 7, HBD 3, PSA 127.07, QED 0.24
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)N[C@H](C)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: FBYKSRDDFYPNNO-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.97, ALogP 5.55, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(-c3cccnc3)nc3ccc(N)cc23)cc1
InChIKey: VJXRXEUDXDEWOK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.39, ALogP 4.03, HBA 6, HBD 2, PSA 85.95, QED 0.54
Compound (SMILES): COc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: IEEGOYJBQVMORS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 358.38, ALogP 1.15, HBA 7, HBD 1, PSA 117.17, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1
InChIKey: CEJIMSHIGJCJQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 502.6, ALogP 3.47, HBA 8, HBD 2, PSA 125.67, QED 0.28
Compound (SMILES): N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3cccs3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: DPRHDWBFUWCIKZ-KNQAVFIVSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 511.5, ALogP 5.01, HBA 5, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): Cc1cc(Br)cc2c1NC(c1c[nH]nc1-c1cccc3ccccc13)NC2=O
InChIKey: HMTOXAAOXBALFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of human TRPM2 expressed in HEK293 cells assessed as reduction in ADPR-induced channel currents treated extracellularly after 60 secs by whole cell patch clamp electrophysiology method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.31, ALogP 5.15, HBA 3, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): O=c1oc2cc(O)ccc2c(Oc2ccc(OCCN3CCCC3)cc2)c1-c1ccc(F)cc1
InChIKey: LNFNMOYTVBLNHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 461.49, ALogP 5.57, HBA 6, HBD 1, PSA 72.14, QED 0.36
Compound (SMILES): O=C1c2c(cccc2OCC2CCCCC2)CC1Cc1ccc(O)cc1
InChIKey: LRLMHQQHQJFWNM-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.46, ALogP 4.95, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): Brc1cccc(OCc2ccccc2)c1
InChIKey: HVWZMGZBJCJDOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 263.13, ALogP 4.03, HBA 1, HBD 0, PSA 9.23, QED 0.81
Compound (SMILES): CC1CCCCCCCC(=O)N(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)C(=O)N1
InChIKey: UFAQNLRFERYSFN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 685.05, ALogP 8.72, HBA 4, HBD 3, PSA 111.73, QED 0.18
Compound (SMILES): Cc1ccnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: MEFIOUNANIOGPG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): Cc1cc(F)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: JYAHENFLGWPGJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.4, ALogP 4.49, HBA 6, HBD 1, PSA 86.47, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: UAZBFDJEBXWAOT-AOVWUHPVSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 273.2 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1165.41
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc([18F])c(Cl)c1
InChIKey: HGXSLPIXNPASGZ-KXMUYVCJSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as reduction in kynurenine production relative to control
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 271.64, ALogP 1.69, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: PLKUAUPLKWGNNK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from beta1-adrenergic receptor in rat brain cortex after 1 hr by Microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.56, ALogP 2.04, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2CCCC3=O)cc1
InChIKey: OSAREFJMAAXDHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 746.3 nM (pChEMBL 6.130000114440918)
Descriptors: MW 291.33, ALogP 1.04, HBA 5, HBD 1, PSA 95.05, QED 0.89
Compound (SMILES): COc1ccc2sc(N)cc2c1
InChIKey: STPFPLZASWBIQN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 179.24, ALogP 2.49, HBA 3, HBD 1, PSA 35.25, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(Br)cc1
InChIKey: GQCUATADRJSFFI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.35, ALogP 5.28, HBA 5, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)S)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QJTIUIVYZLHPEY-ZWECCWDJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.7, ALogP 5.49, HBA 3, HBD 3, PSA 57.53, QED 0.5
Compound (SMILES): COc1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1
InChIKey: FSRYPWFTMDSNNT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 > 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 295.34, ALogP 3.86, HBA 2, HBD 2, PSA 62.32, QED 0.75
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): O=C(c1cccc2ccccc12)c1ccc(OCCCCCCO)c2ccccc12
InChIKey: USNWARACXBFKDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.5, ALogP 6.16, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YCDOKDADFOBKIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.34, ALogP 3.44, HBA 7, HBD 1, PSA 87.5, QED 0.67
Compound (SMILES): Fc1ccc(-c2cc(-c3ccsc3)c3ncccc3n2)cc1
InChIKey: YBZCFAOQRWRUAM-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 43850 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.36, ALogP 5.16, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCN(C)C(=O)Oc1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: UHRSSIRDHAWGFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) pre-incubated for 20 mins before S-Butyrylthiocholine iodide substrate addition by Ellman reagent based spectrophotometry
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 366.37, ALogP 3.5, HBA 5, HBD 1, PSA 88.85, QED 0.76
Compound (SMILES): OCCCCn1c(Cn2c(C(F)(F)F)nc3ccccc32)nc2ccccc21
InChIKey: MOMLEHVTOYMUML-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.39, ALogP 4.23, HBA 5, HBD 1, PSA 55.87, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)[nH]c3ccccc23)c1
InChIKey: DYDWVUXBLAGEPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 794.87, ALogP 6.39, HBA 9, HBD 5, PSA 230.43, QED 0.06
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1C1CCCC1
InChIKey: UEILKDPTXUZCFH-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.59, ALogP 1.99, HBA 8, HBD 3, PSA 127.76, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](CNNC(=O)c4ccco4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FAQDWLNTCDNWIB-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 516.98, ALogP 2.38, HBA 8, HBD 5, PSA 133.42, QED 0.27
Compound (SMILES): Cc1nc2c(N3CCNCC3)nccc2n1Cc1ccccc1
InChIKey: FWFJKOHZBSFZKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 307.4, ALogP 2.2, HBA 5, HBD 1, PSA 45.98, QED 0.81
Compound (SMILES): CN(c1ccc(C#N)cn1)C1CCN(S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2)CC1
InChIKey: DKEBRBUNFRVGLP-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.54, ALogP 2.64, HBA 7, HBD 0, PSA 95.12, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NNC(=S)Nc2c(F)cccc2F)cc1
InChIKey: MVBUGWLXDZDDRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.43, ALogP 2.39, HBA 4, HBD 4, PSA 99.33, QED 0.47
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-n5nccn5)ccc43)c3ccccc3)cc2)CC1
InChIKey: DOUJIQCJKZYPBP-FLWNBWAVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 548.65, ALogP 3.41, HBA 8, HBD 2, PSA 98.63, QED 0.34
Compound (SMILES): COc1nc2ccc(CN)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: JGOBOPGZYVMGFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.66, ALogP 5.83, HBA 5, HBD 2, PSA 71.61, QED 0.26
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOC(C)(C)C4)snc3c2)ccc1N
InChIKey: UEXSUXQEOCWJNM-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.48, ALogP 3.56, HBA 7, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: XFVDAPQQKGNIQM-YFWBWJTRSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1181.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1ncc2c(N3CCNCC3)nccc21
InChIKey: HMUKWZNLUMBTME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5HT6R (unknown origin)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.41, ALogP 1.08, HBA 7, HBD 1, PSA 80.12, QED 0.77
Compound (SMILES): Cc1nn(-c2ccccc2)c(Sc2ccc(-c3nc4cc(C(=O)O)ccc4[nH]3)cc2)c1/C=N/NC(N)=O
InChIKey: WSDHYCFSRWZSPP-CCVNUDIWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 27.91 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.57, ALogP 4.58, HBA 7, HBD 4, PSA 151.28, QED 0.19
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccc(Cl)s5)[nH]c4c3)nc12
InChIKey: VUUCDKVXQXXASH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 380.86, ALogP 4.67, HBA 6, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)NCCOc2ccc3c(c2)[C@@H](Cc2ccccc2Cl)[C@@H](N)CC3)c1
InChIKey: PKWZWQUEZRSYIO-IRLDBZIGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.01, ALogP 3.03, HBA 6, HBD 2, PSA 99.24, QED 0.49
Compound (SMILES): Nc1n[nH]c2ccc(NC(=O)C3CCCC(N)C3)cc12
InChIKey: KMXDUIYQWWWBDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 273.34, ALogP 1.6, HBA 4, HBD 4, PSA 109.82, QED 0.67
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@@H](O)CO
InChIKey: SQWPYMHLYZKCEN-JPYJTQIMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): C[C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZOUTYVWHWSUKPL-NOZJJQNGSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 24810 nM (pChEMBL 4.610000133514404)
Descriptors: MW 306.39, ALogP 1.85, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3=CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: KUEVRQLZRITNEE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.65, ALogP 4.42, HBA 7, HBD 1, PSA 59.09, QED 0.53
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N(c1nc(-c2ccccc2-c2ccc(-n3cccn3)nc2)cs1)C1CC1
InChIKey: IXPCRDWXEVHUJM-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.64, ALogP 5.69, HBA 7, HBD 1, PSA 101.21, QED 0.29
Compound (SMILES): CC(C)c1cc(C(=O)NCC(=O)Nc2ccc(F)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)c(O)cc1O
InChIKey: DIHBQDURKIDMJF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 671.15, ALogP 5.84, HBA 10, HBD 6, PSA 182.64, QED 0.11
Compound (SMILES): CC(C)COC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc(Nc3ccc(C#N)cc3Cl)c1F)C2
InChIKey: CECIFRMYUHVHGZ-HOTGVXAUSA-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 cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 473.94, ALogP 5.05, HBA 7, HBD 1, PSA 100.37, QED 0.63
Compound (SMILES): CNC(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIKey: SMIHIFKAUHODPZ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.05, ALogP 3.66, HBA 7, HBD 3, PSA 122.83, QED 0.52
Compound (SMILES): Cc1c[nH]c(/C(=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)c2ccccc2)n1
InChIKey: ZVUKBXGAGIJDMW-YSBOMUIGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@H](CNc3cccc(OC(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIKey: ZIWBCNQHYZNYNI-OXJNMPFZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 498.5, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.5
Compound (SMILES): COc1ccc(CCNCCCNC2c3ccccc3CCc3ccccc32)cc1
InChIKey: HFRAOCGTFGIEJH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 400.57, ALogP 4.7, HBA 3, HBD 2, PSA 33.29, QED 0.51
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN(C)C)cc2)c1
InChIKey: AUASDTZFTRAYSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 2.85, HBA 8, HBD 1, PSA 96.89, QED 0.52
Compound (SMILES): COc1ccc(CCN(C)CCn2c3ccccc3c3ccccc32)cc1
InChIKey: WKEHHSPGISWNNV-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 358.49, ALogP 4.98, HBA 3, HBD 0, PSA 17.4, QED 0.46
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1[C@@H]1C(=O)NCCCCCCCCCCCCCCC(=O)N1Cc1cc(F)c(F)c(F)c1
InChIKey: UGQIEUVQPKDGJY-WJOKGBTCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 634.14, ALogP 8.21, HBA 3, HBD 3, PSA 102.5, QED 0.25
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO
InChIKey: QWHBASULGNSUSE-ZLOWPGFWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal FLAG-tagged human CB1 receptor transfected in human HTLA cells assessed as induction of beta-arrestin-recruitment after 8 to 14 hrs by bright-glo luminescence based assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 401.59, ALogP 5.17, HBA 3, HBD 2, PSA 61.86, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AAIFLSQNHRUBOD-SYKYGTKKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 assessed as inhibition forskolin-induced cAMP accumulation after 15 mins by EIA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 611.7, ALogP 2.27, HBA 6, HBD 6, PSA 177.85, QED 0.14
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: GMPFXVMRMPYYLP-NFXHVRBSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3694.17
Compound (SMILES): CSC(=S)N/N=C/c1ncccc1F
InChIKey: CRDVVVQRFHBSDL-VZUCSPMQSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.31, ALogP 1.79, HBA 4, HBD 1, PSA 37.28, QED 0.48
Compound (SMILES): CN(C)C(=O)Oc1cccc2c1cc(C(=O)N(C)C)c[n+]2C.[I-]
InChIKey: KHYLGBRHLIMEHR-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every min for 10 mins by Ellman's method
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.35, ALogP 1.43, HBA 3, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CC1(COC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(C#N)cc3Cl)c2F)COC1
InChIKey: FUXIVIFJGPXPMO-UHFFFAOYSA-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 cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 517.95, ALogP 3.38, HBA 9, HBD 1, PSA 118.83, QED 0.61
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3cc[nH]n3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZJXAVKZXYZJJKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 376.85, ALogP 4.45, HBA 5, HBD 1, PSA 62.63, QED 0.56
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc3c(c2)OCO3)c1C(=O)c1cccc(Cl)c1
InChIKey: SHRLRDRVTVOJLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.87, ALogP 5.11, HBA 5, HBD 2, PSA 94.41, QED 0.42
Compound (SMILES): Cc1ccc2nc(N3CCNc4ccccc4C3)cc(NCCN)c2c1
InChIKey: ZRZPDYMOTSONKL-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 347.47, ALogP 3.35, HBA 5, HBD 3, PSA 66.21, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(F)c(O)c3ncccc23)cc1
InChIKey: VRULDRRQTAPONR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 317.34, ALogP 3.22, HBA 4, HBD 1, PSA 67.26, QED 0.79
Compound (SMILES): CCCCc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: PANZQRKMALHOBU-XNTDXEJSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 249.38, ALogP 2.59, HBA 2, HBD 2, PSA 50.41, QED 0.48
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1F
InChIKey: WFYWESJXMXMMGH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1nonc1O
InChIKey: NWCHXFMRNUJDNB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.17, ALogP 2.05, HBA 5, HBD 2, PSA 88.25, QED 0.87
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc3cccnc23)c(C)cc1Cl
InChIKey: QVWPUUMCGHEGHL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 346.84, ALogP 4.31, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): Clc1ccc(CCCCn2ccnc2)cc1
InChIKey: RBTQGGJTFWBCHX-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 234.73, ALogP 3.56, HBA 2, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): O=C(O)[C@@H](CC1CC1)[C@@H]1CO1
InChIKey: ZGAOWOVMRLSSHQ-BQBZGAKWSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 156.18, ALogP 0.89, HBA 2, HBD 1, PSA 49.83, QED 0.61
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c1ccccc1
InChIKey: QQRCIHQOVXTEAI-XDHOZWIPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 371.42, ALogP 2.09, HBA 5, HBD 2, PSA 99.07, QED 0.64
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)nc(CN1CCN(C)CC1)n2C)c1ccccc1
InChIKey: LNLZNLLQLXQEDL-ZIADKAODSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal biotinylated DYKDDDDK tagged human VEGFR2 (790 to 1356 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 257.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 536.64, ALogP 4.04, HBA 8, HBD 2, PSA 91.73, QED 0.28
Compound (SMILES): NS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: SELUGOLSBVLXAV-FMQZQXMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.96, ALogP 3.11, HBA 8, HBD 2, PSA 144.46, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1ccc(Cl)cc1)C(=O)N2
InChIKey: IRXIYGUMMDMEFH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.79, ALogP 4.68, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CCCCC(=O)NC(=S)Nc1cccc(Cl)c1Cl
InChIKey: NPPBDOLLYXGUCH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 20 mins
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 305.23, ALogP 4, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1
InChIKey: XMFJZZCTDKMLKQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.27, ALogP 6.07, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): O=C(C#Cc1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccc2)nn1
InChIKey: FHWFKSRZNYTUMV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human transglutaminase 2 using N-Cbz-Glu(gamma-p-nitrophenylester)Gly (AL5) substrate measured over 10 mins by UV-visible spectrophotometry
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.32, ALogP 2.47, HBA 6, HBD 0, PSA 90.92, QED 0.32
Compound (SMILES): NC1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: VKEURNDOWDDXJE-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.33, ALogP 2.09, HBA 2, HBD 2, PSA 45.05, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(CN(CCCCO)C(=O)Nc2ccccc2)cc1
InChIKey: PDBSLDBGQHDGCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 2913 nM (pChEMBL 5.539999961853027)
Descriptors: MW 357.41, ALogP 2.61, HBA 4, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: JUIWDKRJPDGUPN-RDGATRHJSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 419.62, ALogP 3.3, HBA 5, HBD 2, PSA 43.43, QED 0.75
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccn5)nc4n3)nc12
InChIKey: ZFDPGPPINLDECS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 342.37, ALogP 2.51, HBA 8, HBD 0, PSA 86.16, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2=O.[Br-]
InChIKey: VLSYSTPQPOMCEG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 434.94, ALogP 4.87, HBA 3, HBD 0, PSA 47.25, QED 0.41
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(CCc3ccccc3)cc(C(=O)O)c2)c2ccccc21
InChIKey: YILOTVWQTRVQRY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 426.47, ALogP 5.04, HBA 4, HBD 2, PSA 88.4, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: HVYSQUFGPGJNCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 286.07
Compound (SMILES): CN1Cc2c(c(O)c(C(=O)NCC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)CC1=O
InChIKey: YZRDGNKMUURJIG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.82, ALogP 0.58, HBA 6, HBD 3, PSA 128.94, QED 0.65
Compound (SMILES): Brc1ccc2[nH]c(Cn3cncc3-c3ccccc3)cc2c1
InChIKey: XDXNMOGAXGHSEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 352.24, ALogP 4.84, HBA 2, HBD 1, PSA 33.61, QED 0.56
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: OMKWKZPODQHYJO-NRFANRHFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.53, ALogP 2.69, HBA 4, HBD 4, PSA 102.83, QED 0.39
Compound (SMILES): Nc1oncc1-c1cccnc1
InChIKey: CZAQWMTZPBTIEZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 161.16, ALogP 1.32, HBA 4, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): CCC1Oc2c(Br)cc(Br)cc2C2CC(C)=NN2C1=O
InChIKey: NYLGYTWZKHXNMW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.09, ALogP 4.03, HBA 3, HBD 0, PSA 41.9, QED 0.71
Compound (SMILES): Cc1ccc(Oc2cc3c(cn2)nc(COc2cccc(C(=O)O)c2)n3C)cc1
InChIKey: QMSODTPQJKTFTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): O=C1NC(SCCc2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: FNNVLDAFGWQFDO-KQWNVCNZSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 448.98, ALogP 5.72, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): O=C1N(Cc2nc3cc(Br)ccc3n2CCCCO)c2ccccc2C12CCOC2
InChIKey: DIPIVZXIWXKQMJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.37, ALogP 3.78, HBA 5, HBD 1, PSA 67.59, QED 0.56