lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: ZWBYWCCGNHMMIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.95, ALogP 6.3, HBA 6, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: FLCVJBOJFYGFGM-GXBCDIMNSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.56, ALogP 3.67, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-AWEZNQCLSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)Cc3ccco3)C3CC3)n2)cn1
InChIKey: AOZQVWPEWUHYNS-QGZVFWFLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.03, ALogP 5.96, HBA 7, HBD 1, PSA 105.76, QED 0.27
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.79
Compound (SMILES): C#CCN(Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1)C(C)=O
InChIKey: BNIHVFZCIKRKJG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.44, ALogP 0.95, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1
InChIKey: PANBHYKUJKZXHG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 321.35, ALogP 4.28, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: GKNNEWHUNQFSME-LPYMAVHISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 383.52, ALogP 3.13, HBA 5, HBD 2, PSA 64.93, QED 0.46
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)CCO4)cc21
InChIKey: GXVUGAWTSQLIHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.43, ALogP 4.58, HBA 6, HBD 1, PSA 82.81, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc3c(NC4CCCC4)ncnc3n2C)c1
InChIKey: VDEBTXCDNXRPRG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cc2ncc(C(=O)Oc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: HPDAVKSNTNLCBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.47, ALogP 3.44, HBA 7, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): c1ccc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-DQEYMECFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-OKHNBNEASA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AYJMGAFUVYABJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.55, ALogP 1.04, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: QERRLDXEORDJPJ-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.47, ALogP 2.97, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CC[C@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1
InChIKey: UNVYDSCXINFREZ-YPAWHYETSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ro 25-6981 from GluN2B receptor in Sprague-Dawley rat forebrain membranes incubated for 1 hr by topcount micro scintillation counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 382.48, ALogP 3.63, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC2CCCCC2)c2cc(F)c(F)c(F)c2)cc1
InChIKey: IXAHZLSFXSGWCY-LFVJCYFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 520.55, ALogP 5.89, HBA 3, HBD 1, PSA 58.64, QED 0.25
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: YXOSDWDETWYJOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity after 20 mins by [alpha-32P]ATP assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 295.35, ALogP 2.23, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc[n+](Cc2ccccc2F)cc1.[Cl-]
InChIKey: CDEXGYMPOZMUHP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.37, ALogP 2.96, HBA 2, HBD 0, PSA 41.26, QED 0.54
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5Cl)CC4)cc3)cc2n1
InChIKey: ISBXIYLTBRTLRK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)NC
InChIKey: FVTNIYHCZZDMCS-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 562.69, ALogP 5.02, HBA 8, HBD 1, PSA 88.02, QED 0.23
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1
InChIKey: BDRLCPRWVOMQFA-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.51, ALogP 4.22, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)OCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: URLDJGLPRNVRMR-FBSWEULCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 506.61, ALogP 5.92, HBA 7, HBD 1, PSA 96.07, QED 0.33
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIKey: MZRQRPABQLFPGF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.51, ALogP 3.8, HBA 7, HBD 2, PSA 109.05, QED 0.44
Compound (SMILES): Cc1nc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2o1
InChIKey: TWALZUJVLZRAAU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) Y537S mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 512.63, ALogP 6.95, HBA 5, HBD 1, PSA 58.73, QED 0.29
Compound (SMILES): CC(C)N(CC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1)C(C)C.Cl
InChIKey: CZBWOOFOUMMMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 477.63, ALogP 2.17, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CCCCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-]
InChIKey: IRFLLGLYLUTWJU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.97, ALogP 4.39, HBA 4, HBD 1, PSA 82.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PYEBRIFMLBGXHB-PBBVDAKRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 3133.7 nM (pChEMBL 5.5)
Descriptors: MW 505.62, ALogP 4.29, HBA 6, HBD 2, PSA 118.69, QED 0.27
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
InChIKey: MIMFPXHSEXWCLP-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1
InChIKey: CAKDWQKIRMNGHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human full-length 11beta-HSD2 expressed in HEK293 cells using cortisol as substrate after 2 hrs by LC-MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 261.41, ALogP 3.46, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccccc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: YVRBCSSSEJGXIE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of c-MET (unknown origin) using FAM-labelled peptide as substrate measured after 10 mins by mobility shift assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 647.73, ALogP 5.59, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(C)n3)cc1C(N)=O)C2.[Br-]
InChIKey: CYPUOEMJUDFMRB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 2.44, HBA 5, HBD 1, PSA 95.39, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)n1
InChIKey: ZPTUIPHHTLAHSJ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 134.67 nM (pChEMBL 6.869999885559082)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)c1F
InChIKey: ODTDKPLFWZOPRW-WMZHIEFXSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 471.94, ALogP 5.5, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)C3CC3c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHZMEQOJTDVAEP-DJPWPSDPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 486.36, ALogP 3.67, HBA 4, HBD 2, PSA 95.41, QED 0.58
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: PMMDMWAIIZBNPJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 716.67, ALogP 7.09, HBA 8, HBD 2, PSA 123.49, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)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](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: LFLAZMADQSSHMW-IVGYGOIXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 112.03 nM (pChEMBL 6.949999809265137)
Descriptors: MW 3835.39
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: BYFKZNFHCPUPOC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 nM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of compound, a buffer solution, consisting of 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To the compounds, 88 uL of the buffer solution was then added, the plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 uL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2 hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.73, ALogP 3.66, HBA 4, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: AVBNDDNOBSXFEC-AYHYMITASA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 458.69, ALogP 7.21, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: GYMSDAHWCCSZJU-KPKJPENVSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of hCES2A in human liver microsome assessed as reduction in fluorescein diacetate hydrolysis preincubated for 10 mins followed by substrate addition measured after 20 mins by fluorescence analysis
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): Cc1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: PJXJJNKJQKAWNV-QLAZATLASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 442.64, ALogP 6.68, HBA 2, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: OFVXANJIRQGPPI-GSALMZDJSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pro396 residues) using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 945.17, ALogP 0.15, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3cccc(Cl)c3)c2)N=C2SCCCN12
InChIKey: WGRIRICPNRNWTF-QJOMJCCJSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CCCC1
InChIKey: CMYVXIGUBXGCLK-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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 462.43, ALogP 4.75, HBA 7, HBD 1, PSA 87.5, QED 0.55
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)cc1OC
InChIKey: RHEXYQCYUCRENR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: RLAKAGDPKVWFQC-ABZJUALHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 521.55, ALogP -0.86, HBA 9, HBD 5, PSA 185.61, QED 0.22
Compound (SMILES): COc1cc2c(OCCCN(C)C)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5
InChIKey: FFULXXIQPWCBAP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.49, ALogP 4.62, HBA 7, HBD 0, PSA 62.28, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)n1
InChIKey: ZXTNBCJQGUOHPF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 98.12 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.4, ALogP 5.42, HBA 4, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): COc1cc2ncc(-c3cccc(NC(C)=O)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: NUXKUWVUEGZBPJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 in human PBMCs assessed as reduction in MDP-stimulated IL8 secretion measured after 18 hrs
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.49, ALogP 3.54, HBA 6, HBD 1, PSA 89.77, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): CCOc1cccc(-c2ccc3cn[nH]c3c2)c1F
InChIKey: UYMGCOSVYYGJPG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 cytoplasmic domain (403 to 822 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 256.28, ALogP 3.77, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc(Br)cc3)c2C(F)(F)F)cc1
InChIKey: JUDVOHVAPWAVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 475.25, ALogP 2.93, HBA 6, HBD 1, PSA 107.94, QED 0.58
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(O)c1
InChIKey: CAKZVYQMTIWDJD-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.45, ALogP 4.22, HBA 6, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CQSGXKLJCUOTPY-WCLCNARLSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) at 30 degC by ITC method
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 884.94, ALogP -0.93, HBA 12, HBD 11, PSA 350.85, QED 0.05
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: IGYCQDCVOMOMKB-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 310.12
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: VUPIHZMIRUAZCZ-KRWDZBQOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 346.45, ALogP 2.53, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIKey: WDSMKUOYFZJIPU-OAOWXZOTSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.74
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(NC3CCCCC3)n2)cc1
InChIKey: XVHDQOOJDFMLRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 402.89, ALogP 3.38, HBA 7, HBD 2, PSA 92.27, QED 0.79
Compound (SMILES): CC(=O)c1cc2c(o1)-c1ccccc1C(=O)C2=O
InChIKey: JIZAAICVOLXFOE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 phosphorylation at Y705 in human MDA-MB-231 cells assessed as reduction in ratio of phosphorylated STAT3 to total STAT3 level after 4 hrs by HTRF assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 240.21, ALogP 2.53, HBA 4, HBD 0, PSA 64.35, QED 0.57
Compound (SMILES): COC(=O)C(N)Cc1ccc(Oc2nc(Cl)nc(Nc3ccc(N4CCOCC4=O)cc3)n2)cc1
InChIKey: DQPQCUKGSDBLPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 498.93, ALogP 2.47, HBA 10, HBD 2, PSA 141.79, QED 0.44
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: YOCROJNDVYFOIL-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 392.33, ALogP 3.65, HBA 4, HBD 2, PSA 94.55, QED 0.67
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: FAJIIOCNEPZQTR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.54, ALogP 3.46, HBA 8, HBD 2, PSA 83.72, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCC(=O)NCCCCCC(=O)N[C@H](CCCCNC(=O)CCCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: LGMVRLNQIDGLPP-NDPMDUMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1484.76
Compound (SMILES): COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cn2)c1.[Na+]
InChIKey: OCSFQBNOPPYMDC-UCXMRBTASA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 461.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): Cc1ccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)nc1
InChIKey: JRBSTKWFQIPCFS-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 1607 nM (pChEMBL 5.789999961853027)
Descriptors: MW 422.44, ALogP 2.07, HBA 6, HBD 2, PSA 117.53, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C)nn3C(C)(C)C)c12
InChIKey: FVJNAHXPZSZFPS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 459.55, ALogP 5.7, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): O=c1cc(OCCOc2ccccc2)ccn1-c1cccc(F)c1
InChIKey: QNLIYEBMQRKQCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 325.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): C=CCOCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: WGOGLMWHOUAANB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 920.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.3
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)c(F)c3)ccnc2cc1OCCCN1CCCC1
InChIKey: FQIRYXKZWMEKES-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 667.71, ALogP 6.63, HBA 8, HBD 2, PSA 105.26, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1cc(F)c(O)c2ncccc12
InChIKey: QIABZCVRDQQJKB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.3, ALogP 3.05, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1Cl
InChIKey: MZBXNOWXAZNDIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.24, ALogP 3.68, HBA 4, HBD 2, PSA 40.19, QED 0.9
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: MCVFKGHKDGYDHZ-YADHBBJMSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.91, ALogP 5.45, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN1CC[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-NWSQWKLXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCOCC3)cc2)c2cc(C(C)C)sc2n1
InChIKey: QYUAZFYQXCJXEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by Hotspot assay
Measurement: IC50 = 33.21 nM (pChEMBL 7.480000019073486)
Descriptors: MW 491.62, ALogP 4.67, HBA 8, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc(Cl)cc1
InChIKey: TUMNDNXJUNXGEL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 266.77, ALogP 2.56, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(CC(C)C)c(C#N)c3)c(C(F)(F)F)c2)cc1
InChIKey: IDDOTRDVQFMFJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated RORgammat LBD (unknown origin) assessed as co-activator SRC1 peptide recruitment after 1 hr by dual FRET based LANCE assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.6, ALogP 6.42, HBA 4, HBD 1, PSA 87.03, QED 0.37
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC
InChIKey: DNVYUYDKHHRBIH-AATRIKPKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.65, ALogP 5.23, HBA 9, HBD 2, PSA 107.22, QED 0.18
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3c2CN(c2ccc(OC)nc2)CC3)C1
InChIKey: SAUGHQPXXQTNJR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta (unknown origin) using phosphatidyl inositol/n-Octyl-glucoside as substrate measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): Clc1cncc(NCCCCN2CCN(c3ccccc3)CC2)n1
InChIKey: ZJZRPZBCQDGSLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.88, ALogP 3.14, HBA 5, HBD 1, PSA 44.29, QED 0.78
Compound (SMILES): CCN1CCN(c2ncnc3oc(-c4ccccc4)nc23)CC1
InChIKey: RUDKVAUBFFMEHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 2.43, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIKey: XXCVJPSUMCPKTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 704.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.32, ALogP -1.18, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(CCc2ccc(F)cc2)n2ncnc12
InChIKey: MBDZVKYAOBRYFK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.33, ALogP 1.17, HBA 6, HBD 3, PSA 116.82, QED 0.61
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1
InChIKey: NVIJYBFQLMPXOI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using DYRKtide as substrate by ATP regenerative NADH consuming assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 466.57, ALogP 3.16, HBA 7, HBD 3, PSA 108.48, QED 0.49
Compound (SMILES): Nc1sncc1-c1ccccc1
InChIKey: DHCHQUMZVWEXNI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NCC(C)C)ccc43)nc2N1C1CCCC1
InChIKey: MCJYLZXJWVLMLI-OAQYLSRUSA-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 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 474.61, ALogP 4.31, HBA 6, HBD 1, PSA 83.36, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
InChIKey: ALGXUTHRGCWFHE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 526.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 569.11, ALogP 7.68, HBA 6, HBD 3, PSA 95.32, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(F)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: CIBYXFRJRYQLIC-WSDLNYQXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 39040 nM (pChEMBL 4.409999847412109)
Descriptors: MW 355.41, ALogP 2.55, HBA 4, HBD 2, PSA 64.93, QED 0.64
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
InChIKey: AEANZCXROGPSBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-ZFGIWEOCSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.72
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: SKDSVUVJPWHTOI-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.69, ALogP 5.96, HBA 7, HBD 1, PSA 63, QED 0.34
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccoc1
InChIKey: RBGLFHSKAZJIFH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 495.55, ALogP 5.26, HBA 4, HBD 1, PSA 48.72, QED 0.49
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=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: CVXCVMZDGLAOMN-DRODSASKSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 598.9 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1195.39
Compound (SMILES): C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2)CCCC(C)(C)O
InChIKey: LKKMBXHWLZIZLK-LDEBPVJWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 442.51, ALogP 4.65, HBA 7, HBD 5, PSA 127.45, QED 0.31
Compound (SMILES): O=C1CN(C(=O)C2(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CCC3(CCNCC3)C2)CCN1
InChIKey: BREHMQCNMVZYJD-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.61, ALogP 3.4, HBA 7, HBD 2, PSA 114.04, QED 0.54