lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)CS(=O)(=O)[C@@](C)(C(F)F)C(=N)N1
InChIKey: UTJCZTUJQZPFNJ-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.45, ALogP 1.97, HBA 7, HBD 3, PSA 148.69, QED 0.62
Compound (SMILES): CC(O)CNC(=O)c1nc(-c2ccc(CN(C)C)cc2)cnc1N
InChIKey: UHIWVXBEEZJDGY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.4, ALogP 0.9, HBA 6, HBD 3, PSA 104.37, QED 0.73
Compound (SMILES): Cc1ncc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIKey: MTXYKBJSGCEYSL-AYTRYJACSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF in human A-375 cells assessed as ERK phosphorylation at Thr202/Tyr204 residue incubated for 6 hrs by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 833.87, ALogP 3.7, HBA 12, HBD 2, PSA 169.85, QED 0.28
Compound (SMILES): O=C(C[C@H](CCN1CCCC(F)(F)C1)NC(=O)c1cc(-c2ccccc2C(F)(F)F)n(C2CCCC2)n1)NC1CCC1
InChIKey: KNTDZVKHLMLJBV-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells co-expressing Galphaq16 assessed as stimulation of Ca2+ mobilization measured at 1 sec interval for 90 sec by fluorescent Calcium 5-dye based FLIPR-calcium mobilization assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 595.66, ALogP 5.96, HBA 5, HBD 2, PSA 79.26, QED 0.33
Compound (SMILES): Cn1ccnc1S(=O)(=O)C[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F
InChIKey: NNDQAEAXNQUPPZ-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 443.52, ALogP 1.18, HBA 7, HBD 0, PSA 98.57, QED 0.69
Compound (SMILES): CN(CCCOc1ccc([N+](=O)[O-])cc1)C(=O)c1cnc(CC(=O)c2ccccc2)nc1
InChIKey: BXIOHUDJFOISAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using butyrylthiocholine iodide as substrate by DTNB reagent based Ellman's method
Measurement: IC50 = 6080 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.45, ALogP 3.35, HBA 7, HBD 0, PSA 115.53, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(N)c(OCCCCCCC(=O)NO)c2)o1
InChIKey: AURVZVCNNNFNKZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.54, ALogP 3.44, HBA 10, HBD 4, PSA 167.34, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIKey: LXFBRCJVMLSGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 499.51, ALogP 4.54, HBA 4, HBD 2, PSA 102.15, QED 0.41
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCOCC4)CC3)cc2Cl)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: WTHNZLGFTPGGDY-XUTJKUGGSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) transfected in BMP6-stimulated human HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 529.09, ALogP 2.71, HBA 8, HBD 3, PSA 116.84, QED 0.52
Compound (SMILES): CCCCCNC(=O)/N=C(\N)Nc1cccc(-c2sc(N)nc2C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SAHFQHAGSURLMS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.49, ALogP 3.33, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O
InChIKey: FOLBUOCDMKFOGO-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 509.59, ALogP 2, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): CCO[C@@H]1CCN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: KCVBLVARKIADQN-HSZRJFAPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 715.63, ALogP 6.14, HBA 11, HBD 2, PSA 110.31, QED 0.24
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1
InChIKey: NXHYXFTYHKKMBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 408.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
InChIKey: VXUPTLRCBSMECG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS using L-arginine as substrate assessed as reduction in NO production in the presence of NADPH by NO-hemoglobin capture assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 241.28, ALogP 1.86, HBA 3, HBD 1, PSA 42.15, QED 0.87
Compound (SMILES): CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@H]([C@H]4C(=O)[C@](C[C@@H](O)[C@]4(C)C=O)(C1)C(=O)N2)[C@@H](C(C)=O)[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31
InChIKey: KHVIXDAVPLFLHA-YUVYPMEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 565.71, ALogP 3.52, HBA 7, HBD 2, PSA 119, QED 0.43
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCC4)[nH]3)oc12
InChIKey: UCJMBWXOKLINTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 569.68, ALogP 8.01, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): Oc1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)cc1
InChIKey: FRFZANUEVQUVID-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 36740 nM (pChEMBL 4.429999828338623)
Descriptors: MW 307.27, ALogP 3.9, HBA 3, HBD 3, PSA 60.94, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CNc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)cc3[nH]nc(N)c23)CC1
InChIKey: KVMZDBZVXUKZOT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.02, ALogP 4.35, HBA 6, HBD 3, PSA 109.04, QED 0.36
Compound (SMILES): O=C(Cc1ccccc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: WHSMMBZAXHBZQH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.54, ALogP 3.26, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(NC(=O)C5CC5)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIKey: JCHCTCCEOBSGPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 600.62, ALogP 6.87, HBA 7, HBD 2, PSA 102.93, QED 0.19
Compound (SMILES): Cc1ccc(-n2cc(CO)nn2)cc1C
InChIKey: COCVVHVFRCTWBH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 203.25, ALogP 1.38, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Nc1nc(C(=O)Nc2ccccn2)cn2c1nc1ccccc12
InChIKey: WFRBRQJCFTZRKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.31, ALogP 2.11, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: LYLLLJJYBWLGHW-RETBCAHYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 564.98, ALogP 2.8, HBA 8, HBD 4, PSA 125.19, QED 0.27
Compound (SMILES): COc1cc(OC)cc(N(CC2CC2)c2ccc3ncc(-c4cnn(CCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: VMZHRSNGXXMYQZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.63, ALogP 5.12, HBA 9, HBD 2, PSA 114.63, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OCc3ccccc3)cc3c1[C@H](C2)N(C)CC3
InChIKey: WQTVQOIRXFVOPO-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor (unknown origin) assessed as inhibition constant incubated for 90 mins by MicroBeta scintillation counting method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.53, ALogP 5.04, HBA 5, HBD 0, PSA 40.16, QED 0.55
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2c(c1)NC(=O)CO2
InChIKey: GPGUSCHJPBLYHX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) assessed as reduction of IgM-stimulated ERK phosphorylation by Cell-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.46, ALogP 2.25, HBA 8, HBD 4, PSA 148.33, QED 0.49
Compound (SMILES): N[C@H]1C[C@@H]1c1ccc(Br)c(F)c1
InChIKey: XEDSGSRYSSNECI-MUWHJKNJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.08, ALogP 2.4, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(OC)c4)cc23)C1
InChIKey: RQDDWMKILMSXBN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 413.5, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.66
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2cc3c(nn2)OCCS3)CO1
InChIKey: RNSZEFVKVVKHGJ-UKAQWRMJSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 decatenation activity using kDNA as substrate incubated for 10 to 20 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.51, ALogP 1.83, HBA 10, HBD 1, PSA 100.39, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2cccc(O)c12
InChIKey: XYRKPZYRLSWABB-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and exemplary test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary test compounds and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).vii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 230.31, ALogP 2.51, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cn1cc(C(N)=O)nn1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: YLZYDCZLQQDIMX-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 447.54, ALogP 3.22, HBA 6, HBD 2, PSA 112.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)c(OC)cc1N1CCN(CC)CC1
InChIKey: UJZWFTKNCDXMDY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 666.61, ALogP 6.35, HBA 9, HBD 1, PSA 98.16, QED 0.2
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)c(F)c4F)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: YTWCQIKBJJULGY-WIXLDOGYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of His-tagged recombinant human Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)n2)cc(OC)c1OC
InChIKey: UTUQZVZEFFVLGM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 499.55, ALogP 3.68, HBA 9, HBD 3, PSA 136.08, QED 0.21
Compound (SMILES): CCC(=O)N(Cc1ccc(C)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: NZGNEWKQZOHPQG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 4.44, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3C[C@H](OC(=O)c4ccccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIKey: JASALYCADJWQID-VEABSNGSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.37, ALogP -1.68, HBA 7, HBD 8, PSA 174.02, QED 0.2
Compound (SMILES): Cc1c(Cl)ccc2cc(/C=C3\NC(=O)N(C(C(=O)NC(CO)CO)c4ccc(F)c(F)c4)C3=O)[nH]c12
InChIKey: QCCZDXNQUVNFGP-UWVJOHFNSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 518.9, ALogP 2.51, HBA 5, HBD 5, PSA 134.76, QED 0.24
Compound (SMILES): COc1cccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)c1
InChIKey: UQPCVPDRHAFGOC-SWQHDHIYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.42, ALogP 3.25, HBA 5, HBD 1, PSA 72.81, QED 0.91
Compound (SMILES): C[C@@]1(c2cccc(NC(=O)c3ccccc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
InChIKey: XLTGKSSWCQBJHD-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.93, ALogP 3.74, HBA 4, HBD 3, PSA 94.52, QED 0.67
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: YZVCFFBGGZKTLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 665.35, ALogP 11.21, HBA 6, HBD 0, PSA 54.08, QED 0.12
Compound (SMILES): CN(C)[C@H]1C[C@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]1C2
InChIKey: XVVMBWSNIMBCCY-UHOFOFEASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Clc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: RWRSKMSFZCQDMQ-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.78, ALogP 5.15, HBA 4, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): COCCN1CC[C@H](n2c(=O)n(C)c3cnc(Nc4cc5cccnc5cc4C)nc32)C1
InChIKey: PYGQNXHUOOXVEM-KRWDZBQOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKK peptide as substrate preincubated with compound for 30 mins followed by substrate addition and further incubated for 40 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 433.52, ALogP 2.62, HBA 9, HBD 1, PSA 90.1, QED 0.5
Compound (SMILES): Nc1ncc2c(n1)-c1c([nH]c3ccc(C#Cc4ccncc4)cc13)CCCC2
InChIKey: INFDJALQBVLUOK-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 365.44, ALogP 3.88, HBA 4, HBD 2, PSA 80.48, QED 0.46
Compound (SMILES): Cc1cc(C)cc(-c2onc3ccc(C(=O)O)cc23)c1
InChIKey: QBHYQWOHSDLSMR-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.28, ALogP 3.81, HBA 3, HBD 1, PSA 63.33, QED 0.77
Compound (SMILES): OC1c2ccccc2Oc2ccccc21
InChIKey: JFRMYMMIJXLMBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 198.22, ALogP 2.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIKey: WTPMKFXZAUAECV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every 240 sec by Ellman's method
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 590.05, ALogP 6.28, HBA 5, HBD 3, PSA 95.59, QED 0.3
Compound (SMILES): Cl.NC/C(=C/F)[C@@H]1Cc2ccccc2O1
InChIKey: LERSIUPHHFRESY-GLPDOFEKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 193.22, ALogP 1.8, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ONTXBBDJPXKKSL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.02, ALogP 5.11, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(Br)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: OTWCZMVWWUSEHG-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 592.75 nM (pChEMBL 6.230000019073486)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N4CCOCC4)ccc3[nH]1)n2Cc1ccccc1
InChIKey: IAKSTNSJDXPOSE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.52, ALogP 1.78, HBA 8, HBD 2, PSA 113.83, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(NC[C@H]2CCCN2)c2cn[nH]c2c1
InChIKey: RCCAGXPMHDFDHU-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.29, ALogP 2.75, HBA 3, HBD 3, PSA 52.74, QED 0.81
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCCC4)CC3)nc12
InChIKey: TUKXXYVPWUSZAM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 400.59, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIKey: XGSIQFITHSRNIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 407.82, ALogP 4.54, HBA 6, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CC5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: MMAIFDSGMXPVOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.61, ALogP 3.09, HBA 6, HBD 1, PSA 83.46, QED 0.59
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 311.19
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: LLUWGZWLBVJQJL-VYVUJPJFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 778.07, ALogP 5.34, HBA 6, HBD 2, PSA 139, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: BZXSDSVDQKWSGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 133.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 883.89, ALogP 4.21, HBA 14, HBD 5, PSA 210.54, QED 0.06
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: FCVULWLGEGJWIH-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 442.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJWNOQILXJWPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1
InChIKey: YJGYJPZYSQTACG-OKILXGFUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) by HTRF assay
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 500.38, ALogP 3.96, HBA 7, HBD 3, PSA 95.07, QED 0.46
Compound (SMILES): CC(C)c1c(-c2ccncc2CO)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: MFXBSSFPPJPYPW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 349.48, ALogP 4.31, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: VMEHOLHTABFZJF-SWQHDHIYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.42, ALogP 3.25, HBA 5, HBD 1, PSA 72.81, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LEUGKKCMESLSGI-LDBXAMNXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 808.98, ALogP 1.79, HBA 9, HBD 7, PSA 220.87, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VNAUIRAHNMVVSZ-RUZDIDTESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.54, ALogP 3.63, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: SIOYBAYINDLDHP-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 515.64, ALogP 4.71, HBA 8, HBD 0, PSA 91.9, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: XMOGTWYLFCBPRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 449.96, ALogP 4.78, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JTFVVDMVICDHIG-KNBMTAEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 516.6, ALogP 3.41, HBA 7, HBD 3, PSA 142.92, QED 0.46
Compound (SMILES): O=C(O)/C=C/C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RCASBBHKRQOJHO-KZUBDXPFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1132.37
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C(C)C)C(C)C)CC3)nc12
InChIKey: RKANPVDHWNNOIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChe using butyrylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 431.65, ALogP 3.67, HBA 6, HBD 1, PSA 51.71, QED 0.66
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)c5ccccc5)C4)ncnc3s2)cnc1OC
InChIKey: MSUYBMWWBSZCRC-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.55, ALogP 4.1, HBA 8, HBD 1, PSA 89.47, QED 0.46
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC(=O)N1CCN([C@H]2CCC[C@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-IRXDYDNUSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 in human A549 cells assessed as reduction in H3K36me3 incubated for 3 days by in-cell western assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): Cc1nc(C)c(C)c(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: VXASVEDHEJYYKS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by R848 stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.56, ALogP 6.05, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: BGMTVROBCGUEED-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 403.45, ALogP 2.67, HBA 9, HBD 3, PSA 134.09, QED 0.43
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
InChIKey: CVVVNJVACIZFGI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha expressed in HEK293/Gal4 cells incubated for 24 hrs in presence of estradiol by luciferase reporter gene assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 580.68, ALogP 8.04, HBA 6, HBD 2, PSA 62.41, QED 0.18
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ACHUFQQVWLUZBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by UV spectrophotometric analysis
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)cc1OC
InChIKey: CEOUAWQZDVTXNL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.43, ALogP 3.66, HBA 6, HBD 2, PSA 88.71, QED 0.51
Compound (SMILES): CNC(=O)c1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: PVBBWYYNHDAMAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 325.37, ALogP 2.08, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIKey: FPSMXPGSVWPWCG-AQNXPRMDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 476.66, ALogP 4.19, HBA 6, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cc(-c4ccsc4)ccn3)ncc2Cl)c1
InChIKey: KYQPZTULIQBFIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 259.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): O=C1N[C@H](c2nnc(C(F)(F)F)[nH]2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: IUURKRTXOOTHNT-SDHOMARFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.65, ALogP 3.89, HBA 6, HBD 3, PSA 129.31, QED 0.4
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1c(Cl)cccc1N3
InChIKey: GMZZIPZXUDZPAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) Del19 mutant preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 = 509.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4cc(Cl)cc(Cl)c4)nc4ccc(OC)cc34)ccc21
InChIKey: AJEFISVRCYRSMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki = 49830 nM (pChEMBL 4.300000190734863)
Descriptors: MW 569.47, ALogP 6.09, HBA 6, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1OC
InChIKey: JLKHBMWSIKCZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 218.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.78, ALogP 5.76, HBA 8, HBD 1, PSA 98.93, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc(N3CCN(C)CC3)nc2)c2ccc(C(=O)NCc3c(OC(C)C)cc(C)[nH]c3=O)c(C)c2n1
InChIKey: KCKVJJBMDCADSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 554.7, ALogP 4.38, HBA 7, HBD 2, PSA 103.45, QED 0.35
Compound (SMILES): CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCC(=O)NO)CC4)nc3)cc21
InChIKey: FZEGFVSITXOBKO-SSEXGKCCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 697.93, ALogP 6.58, HBA 8, HBD 4, PSA 135.59, QED 0.06
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: HAXBJJXPLDXDIL-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity against human RORgammat assessed as IL-17 secretion incubated for 72 hrs by ELISA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.02, ALogP 4.22, HBA 5, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)CC1
InChIKey: AIWSGCWGBIMXOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 491.6, ALogP 3.02, HBA 8, HBD 2, PSA 98.85, QED 0.49