lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(F)c([C@H]2CC(=O)NC[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: RVKWNMIEOCBZOY-BBRMVZONSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Measuring Agonistic Activity of Compounds in hFPR1-Gα15-CHO and hFPR2-Aq-CHO Cell: Cryo-vial containing 6×106 cells (hFPR1-Gα15-CHO or hFPR2-Aq-CHO) was thawed in a 37° C. water bath. Cells were suspended in 10 ml of respective complete growth media (F12(1×) HAM media (Gibco; Cat#11765); 10% HI-FBS (Gibco; Cat#10082); 0.1 mg/ml Hygromycin B (Invitrogen; Cat#10687-010) [for hFPR1 only]; 0.2 mg/ml Zeocin (Invitrogen; Cat#R25001) [for hFPR1 only]; 0.4 mg/ml Geneticin (Gibco; Cat#10131) [for hFPR2-Aq only]; 0.25 mg/ml Zeocin (Invitrogen; Cat#R25001) [for hFPR2-Aq only]) in a 15 ml centrifuge tube. The cell viability was checked with the help of Trypan Blue dye. Upon washing the cells, those were plated in a 384-well sterile clear bottom black plate (Greiner Bioone Cat#781091) so that, each well contained 10,000 cells in 40 μl complete growth media. The plate was incubated in a 5% CO2 incubator at 37° C. for 18 hours.Before assay on the next day, the cell plating media was removed from each well of the plate by decanting and gentle tapping. 30 μl, 0.11 of 0.5× Calcium 5 dye solution (0.5×FLIPR Calcium 5 dye (Molecular devices Cat# R8186); HBSS (Invitrogen; Cat#14025); 20 mM HEPES (Sigma; Cat#H0887); 2.5 mM Probenecid (Sigma; Cat#P8761); 0.025% Pluronic F-127 (Sigma; Cat#P2443); pH adjusted to 7.4) was added to each well. The plate was then incubated at 37° C. for 30 minutes. Following which the plate was equilibrated at room temperature for 10 minutes before placing it in a 384 well FLIPR for assay. Compounds were dissolved in DMSO and serially diluted following 11 point half log (3.16 fold) dilution with a starting concentration of 2 mM (Final assay concentration 10 μM). Aliquots of above mentioned each dilution was mixed with assay buffer (HBSS (Invitrogen; Cat#14025); 20 mM HEPES (Sigma; Cat#H0887); 2.5 mM Probenecid (Sigma; Cat#P8761); 0.05% gelatin (Sigma; Cat#G1890); 0.1% BSA (Sigma; Cat#A3059); pH adjusted to 7.4) just before performing the assay. Compounds were added to the respective wells of the assay ready cell plate with the help of the FLIPR (FLIPR Tetra) and fluorescence readings were captured for 5 minutes to measure any agonistic response of the compounds. The increase in fluorescence readings from the basal reading in presence of the compounds were compared with that of the control wells (wells having no compound) to calculate the agonistic activity of the compounds. The EC50 values of the compounds were determined using the Graph pad Prism software.
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.82, ALogP 3.42, HBA 3, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): COCCCNC(=O)c1ccc(Cn2c(SCC3CCCCC3)nc3ccncc32)cc1
InChIKey: LTXWWIVWBSTMRY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to LRR domain of NLRP3 (unknown origin) assessed as equilibrium dissociation constant by biolayer interferometry (BLI) analysis
Measurement: Kd = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 452.62, ALogP 4.92, HBA 6, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: SZJQPMPJULBZRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): Cc1nn(C(C)c2cnn(Cc3ccccc3)c(=O)c2C2CCCC2)c2ncnc(N)c12
InChIKey: QSLXGJIKQCTSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.59, HBA 8, HBD 1, PSA 104.51, QED 0.52
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1Cl)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AYKQXBORIBUYFH-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 457.9, ALogP 3.49, HBA 9, HBD 2, PSA 124.74, QED 0.48
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2cnc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BBLXCPDKVSEZAC-LBPRGKRZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 833.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.47, ALogP 0.25, HBA 10, HBD 4, PSA 165.67, QED 0.21
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(OCc3cn(CCCCNC(=O)Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)cc2)CC[C@H](Cc2ccccc2)NC1=O
InChIKey: ZBBYOERXFYPZCQ-HFKWXSIISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1028.18
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3c2cnn3C)cc1
InChIKey: BZJPCUQQPJJBTP-FGZHOGPDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Agonist activity at mouse GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.57, ALogP 5.19, HBA 7, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): Cc1cc(O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NXVVYRYBOAFGHA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 338.41, ALogP 3.61, HBA 6, HBD 2, PSA 72.08, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Cl)c(-c3cnn(C4CCOCC4)c3)n2)CC1
InChIKey: UNMIAKOXZHWRSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) incubated for 90 mins in presence of ATP by fluorescence microplate reader
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.96, ALogP 2.18, HBA 8, HBD 1, PSA 102.24, QED 0.76
Compound (SMILES): Clc1ccc(Sc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl
InChIKey: NJTDKCQCTGTMOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.39, ALogP 7.62, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc6c(c5)OCCO6)c4c3)cc2)CC1
InChIKey: JNCFZEVZRYWROV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 22.32 nM (pChEMBL 7.650000095367432)
Descriptors: MW 427.51, ALogP 3.81, HBA 6, HBD 1, PSA 66.51, QED 0.54
Compound (SMILES): O=C(NCCCOc1cccc([C@](O)(C(=O)OCC2CCN(Cc3ccccc3)CC2)c2ccccc2)c1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
InChIKey: DGTRJTZMXLDJAT-JUFRVMORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 824.98, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccc(Br)cc1
InChIKey: ARHCNTIVEXPAPD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.32, ALogP 4.37, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=N)/C=C2/C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BJBDVWJMRSHUFX-CJGXPUDKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal GST-tagged full length human PIM3 (1 to 326 residues) expressed in baculovirus expression system using S6K2 peptide as substrate at 1 uM in presence of ATP by Mobility shift assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.25, ALogP 4.53, HBA 3, HBD 2, PSA 62.18, QED 0.6
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1
InChIKey: ZFPJARIXQWTDSX-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to alpha-synuclein (unknown origin) assessed as dissociation constant
Measurement: Kd = 302.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1nn(C)cc1-c1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: JITFHFSUXWQAPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 627.64, ALogP 6.52, HBA 10, HBD 2, PSA 143.09, QED 0.19
Compound (SMILES): CC(C)(O)[C@@H](O)COc1c2occc2cc2ccc(=O)oc12
InChIKey: FOINLJRVEBYARJ-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.3, ALogP 2.05, HBA 6, HBD 2, PSA 93.04, QED 0.72
Compound (SMILES): COc1cc(NC(=O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: BNCIMGUXYMBATA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.5, ALogP 3.64, HBA 8, HBD 1, PSA 104.57, QED 0.42
Compound (SMILES): O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
InChIKey: WDKPUEPPLMNTGG-AFRCBTSSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): CC(=O)c1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: YAGKMMYIUWIGJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.42, ALogP 3.8, HBA 6, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(N5CC[C@@H](N(C)C)C5)nc4)cc3c21
InChIKey: WMHJLJSPDADNGQ-LJQANCHMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT-474 cells incubated for 140 mins by ELISA
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 430.56, ALogP 3.67, HBA 7, HBD 0, PSA 59.19, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NC(=O)CNC(=O)/C=C/c3cccnc3)cc2)n1
InChIKey: VGOAFCLCBYDTTL-SWMHYREXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 4433 nM (pChEMBL 5.349999904632568)
Descriptors: MW 529.6, ALogP 3.79, HBA 8, HBD 3, PSA 138.44, QED 0.34
Compound (SMILES): O=C(O[C@H]1CCOC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: DUAUSOWIOWMCSB-MYIZJDFTSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.51, ALogP 2.81, HBA 5, HBD 2, PSA 74.79, QED 0.75
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WBIGRZFMPUSILZ-CYZBAFPSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 890.8 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: ZUJPITIYCZFUQQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 14.67 nM (pChEMBL 7.829999923706055)
Descriptors: MW 429.52, ALogP 4.06, HBA 6, HBD 1, PSA 66.51, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: LYIHDFQDYGBEHH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO-K1 cells assessed as inhibition of beta-arrestin2 recruitment
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.9, ALogP 2.2, HBA 9, HBD 3, PSA 114.31, QED 0.38
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(O)c(O)c(O)c1
InChIKey: ULMJTVYYICJEMW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.27, ALogP 1.37, HBA 6, HBD 5, PSA 121.46, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)NC1CN(c3cccnc3)C1)C2
InChIKey: NBNYOARIZPPLRV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.4, ALogP 2.01, HBA 4, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIKey: LQJPEVBILKJFKR-IBGZPJMESA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 552.61, ALogP 4.71, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2Cl)o1
InChIKey: ONNLRDYEHSIWHB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 monomer transfected in HEK293T cells cotransfected with pFR-Luc-NBRE incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.84, ALogP 4.68, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3c(F)cccc23)CC1
InChIKey: FZNWILPXXNKETO-YADHBBJMSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human Calpain 1 using N-Suc-Leu-Leu-Val-Tyr-7-AMC as substrate incubated for 10 mins by FRET-enzymatic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 629.49, ALogP 3.88, HBA 7, HBD 3, PSA 140.68, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cnc4nc3Nc3ccc(C#N)c(c3)OC/C=C\CN4)cc2)CC1
InChIKey: QNKFAXRCZUFWGQ-IHWYPQMZSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.6, ALogP 3.45, HBA 9, HBD 3, PSA 118.44, QED 0.45
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-HNPKZZEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 68.41 nM (pChEMBL 7.170000076293945)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)C3CCCC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: ZYDQGVJVHQKZLR-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 558.71, ALogP 5.64, HBA 8, HBD 3, PSA 118.13, QED 0.25
Compound (SMILES): O=C(O)CC(O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: HYHHOANORHXVRA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.92, ALogP 3.57, HBA 4, HBD 2, PSA 73.66, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCC3CCNCC3)c2n1
InChIKey: FVWYOWIGSFIIKV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.02, ALogP 4.91, HBA 7, HBD 2, PSA 84.73, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: YDPHZWHPEXBVMH-APFPQQRPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.47, ALogP 1.89, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: JDMLGGWPFXTSNK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 752.02, ALogP 11.03, HBA 8, HBD 4, PSA 142.62, QED 0.04
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3cncnc3)C1)C2
InChIKey: JUWQXUPCLNYKOT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: MLGAIYXGHRMVAQ-MCRDVGPXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 428.5, ALogP 2.28, HBA 6, HBD 2, PSA 121.93, QED 0.73
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-FLPAALAHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 12.84 nM (pChEMBL 7.889999866485596)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): COc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: WTTUTRXPNFTTPC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 10.22 nM (pChEMBL 7.989999771118164)
Descriptors: MW 399.5, ALogP 4.05, HBA 5, HBD 1, PSA 57.28, QED 0.56
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: QYRDAWYSLVTERM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: VXFTZRKWJZUQLA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.49, ALogP 1.35, HBA 8, HBD 2, PSA 155, QED 0.35
Compound (SMILES): NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: LHOHTNKBXFSQBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.63, ALogP 2.19, HBA 7, HBD 4, PSA 138.68, QED 0.42
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: SCBVFHDXILJJQY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.87, ALogP 3.07, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Cl)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NHMYXMRWDSBLQY-NLYZGASSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.9, ALogP 3.22, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): Cc1c(Cl)c2c(Cl)c(C)c1-c1c(-c3ccc(F)cc3)sc3ncnc(c13)O[C@@H](C(=O)O)Cc1cc(ccc1OCc1ccnc(-c3ccc(OC[C@@H]4COCCO4)cc3)n1)OC[C@@H](CN1CCN(C)CC1)O2
InChIKey: BOMNURVTAHAEBQ-JOVQOBAQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL (unknown origin) assessed as inhibition constant
Measurement: Ki > 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1037.99
Compound (SMILES): COc1cc2nc(C)c3nc(C)n(Cc4ccc(S(N)(=O)=O)cn4)c3c2cc1OC
InChIKey: AOMXFFBTDVKVJH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) expressed in human MDA-MB-231 cells using TMP-pNP as substrate preincubated for 60 mins followed by substrate addition and measured after 5 hrs by absorbance based plate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.49, ALogP 2.31, HBA 8, HBD 1, PSA 122.22, QED 0.52
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CC1)C2
InChIKey: KVOQALSOSMLPMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.34, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: JZAMLGLUTJCGOD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) incubated for 1 hrs in presence of [gamma-33P]-ATP by microplate scintillation counter based radiometric protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.42, ALogP 3.52, HBA 7, HBD 1, PSA 120.02, QED 0.37
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2s1
InChIKey: PXEWVAUHCCSBHR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 626.91, ALogP 10.88, HBA 6, HBD 2, PSA 76.14, QED 0.1
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(CC4CNC4)CC3)cc2)c1-c1nn[nH]n1
InChIKey: OASRXZZSPMUCKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 521.57, ALogP 2.6, HBA 7, HBD 3, PSA 129.89, QED 0.45
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nn1C
InChIKey: XLMDTCXZDFUAPI-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 527.47, ALogP 4.48, HBA 7, HBD 2, PSA 87.97, QED 0.44
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LWGGUZBQOLADOI-DEOSSOPVSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 580.71, ALogP 5.9, HBA 8, HBD 3, PSA 118.13, QED 0.2
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1
InChIKey: QTIHZRQNFPNCHT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.83, HBA 8, HBD 3, PSA 100, QED 0.28
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: YTLXGFDUUQFGCX-JXFKEZNVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCO)c2n1
InChIKey: SHCBVAFKHHSOFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.92, ALogP 3.91, HBA 7, HBD 2, PSA 92.93, QED 0.48
Compound (SMILES): CNc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: USGGKJZAODNEBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 627.64, ALogP 6.67, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin)
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1114.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIVWKJMESVMWPL-ASWGBKSPSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1921.17
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccncn3)C1)C2
InChIKey: DBXYUIKGOCZRKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 1039 nM (pChEMBL 5.980000019073486)
Descriptors: MW 323.4, ALogP 1.86, HBA 5, HBD 0, PSA 62.22, QED 0.86
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: FHFDQEPXKZVEOI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.94, ALogP 3.27, HBA 7, HBD 2, PSA 89.64, QED 0.41
Compound (SMILES): Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)on1
InChIKey: LIUCLKNTUXMZEI-RZUBCFFCSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Fluorescence Polarization Assay (1% DMSO): Ability of VHL ligands to compete for the HIF 1 a binding site on VCB was determined through a fluorescence polarization competition assay as described in Buckley et al. JACS, 2012, 134, 4465-4468, WO 2013/106643, and US 2014-0356322, which are incorporated herein by reference in their entirety for all purposes (1% DMSO).
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 482.61, ALogP 3.43, HBA 7, HBD 2, PSA 108.56, QED 0.53
Compound (SMILES): C[C@@H](CN1CCC1)NC(=O)c1cc(-c2ccnc(Nc3cc(Cl)cc(Cl)c3)n2)nn1C
InChIKey: MUMNHNQPRMZHGJ-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Mus musculus
UniProt: P48025
Assay: Inhibition of SYK in IL-3 stimulated mouse BaF3-TEL/SYK cells
Measurement: IC50 = 1.346 nM (pChEMBL 8.869999885559082)
Descriptors: MW 460.37, ALogP 3.75, HBA 7, HBD 2, PSA 87.97, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1CCCCn2cc(nn2)C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: NNOFPIZGQIFDSZ-OJJQZRKESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 695.85, ALogP 0.77, HBA 11, HBD 7, PSA 238.97, QED 0.06
Compound (SMILES): C=CC(=O)Nc1cccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4c(C)cccc4NC(=O)C=C)nc32)c1
InChIKey: CMOLZUKSMQFAMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 (458 to 768 residues) using preincubated for 30 mins followed by ATP plus poly (4:1 glu, tyr) addition and measured after 30 mins by ADP-Glo reagent based plate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.68, ALogP 5.94, HBA 8, HBD 3, PSA 138.02, QED 0.18
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(I)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: WVOUKCAMSHVHKN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 518.83, ALogP 7.8, HBA 3, HBD 2, PSA 53.6, QED 0.25
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCO)cc3)nc3ccccc3c2[nH]1
InChIKey: RXWOLDRSCXFQLP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 524.75, ALogP 9, HBA 4, HBD 3, PSA 73.83, QED 0.11
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)CC1CN(c3ccccc3)C1)C2
InChIKey: ZMYAYLNHKRKKNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.42, ALogP 3.07, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)NCc4cccnc4)cc3)cc2)n1
InChIKey: AUGXAZZRCUJNCP-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 26990 nM (pChEMBL 4.570000171661377)
Descriptors: MW 551.65, ALogP 6.01, HBA 7, HBD 3, PSA 121.37, QED 0.23
Compound (SMILES): CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: NBXCHURIJCPWDR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to biotinylated NLRP3 NACHT domain (unknown origin) assessed as dissociation constant by Biolayer Interferometry assay
Measurement: Kd = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 442.56, ALogP 3.87, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): COc1cc(C(=O)NCCCOc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)c(F)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: UCQJOURWRWSNPF-MQYYMTMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 872.99, ALogP 6.09, HBA 11, HBD 6, PSA 182.68, QED 0.04
Compound (SMILES): COc1cc(C2CCCNC2)c(OC)cc1C#N
InChIKey: JRIRLHBQCNWVRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2CR expressed in HEK293 cells assessed as inhibition of 5-HT induced response incubated for 5 mins by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: IC50 ~ 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 246.31, ALogP 2.04, HBA 4, HBD 1, PSA 54.28, QED 0.89
Compound (SMILES): CCOc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: CDWJOJMXGYYZLV-FAIXQHPJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 864.04, ALogP 8.21, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC1(Cn2cc(-c3ccc4c(c3)CCN4C(=O)Cc3cccc(OC(F)(F)F)c3)c3c(N)n[nH]c(=O)c32)COC1
InChIKey: KFHZLTRBSZRXEH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to RIPK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 553.54, ALogP 4.04, HBA 7, HBD 2, PSA 115.47, QED 0.37
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5cc6ccccc6o5)n4c3)cc2)CC1
InChIKey: GXUYZVYTXZYDQM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of eIF4E phosphorylation at ser209 residue in human HeLa cells incubated for 2 hrs by HTRF assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 436.52, ALogP 4.98, HBA 5, HBD 1, PSA 76.77, QED 0.43
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: FVIOGCSRFRGENP-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA-2HCl as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 441.54, ALogP 3.29, HBA 8, HBD 1, PSA 93.17, QED 0.52
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2CC2CCOCC2)cn(C)c1=O
InChIKey: UEHOXEWBUJAXSW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by ITC analysis
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): CNCc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ZPBNHZZNPPBHBE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 641.66, ALogP 6.34, HBA 10, HBD 2, PSA 129.1, QED 0.19
Compound (SMILES): CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OCCCCCCC(=O)NCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccn12
InChIKey: FQVXPGXSEMNATG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of biotinylated thalidomide binding to CRBN (40 to 442 residues) (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 847.9, ALogP 4.91, HBA 12, HBD 4, PSA 210.51, QED 0.05
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: LWFZGPLTSLSJJQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 measured after 2 hrs by FRET assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 368.41, ALogP 3.11, HBA 6, HBD 0, PSA 50.72, QED 0.71
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: XHNMZXJQOHWTMV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.41, ALogP 3.4, HBA 6, HBD 1, PSA 97.18, QED 0.55
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2c(Cl)c(Cl)cc3[nH]ccc23)CC1=O
InChIKey: PZZMLUYOSFDDHG-RAXLEYEMSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to N-terminal GST-tagged LC3B (unknown origin) assessed as inhibition constant measured for 18 hrs by fluorescence polarization assay
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 394.3, ALogP 3.53, HBA 4, HBD 2, PSA 65.2, QED 0.46
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NCC1(C)CCC1
InChIKey: LYUYYIGCZIZIGF-LHEALVPGSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18505
Assay: Inhibition of human Gabrb1
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): COc1ccc(-c2nc3ccccc3s2)cc1OCCCCCCC(=O)NO
InChIKey: YQNFTLWFHLMMFV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells using Boc-Lys (acetyl)-AMC as fluorogenic substrate measured after 30 mins by Spectra max M5 microplate reader analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.5, ALogP 4.81, HBA 6, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-OCUJDILZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@H](C)F)n1)c1ccc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc1
InChIKey: DDZMKCKTWCCZGF-CUVVAGTFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 7327 nM (pChEMBL 5.130000114440918)
Descriptors: MW 565.61, ALogP 5.9, HBA 8, HBD 2, PSA 113.75, QED 0.24
Compound (SMILES): O=C(Cn1cc(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)nn1)Nc1cccc([N+](=O)[O-])c1
InChIKey: XNWXHOVKTNUGEB-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Binding affinity to N-terminal 6His-tagged recombinant Plasmodium falciparum FP2 expressed in Escherichia coli M15 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.95, ALogP 3.35, HBA 9, HBD 1, PSA 122.32, QED 0.3