lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCCC4)cc3)cc2[nH]1
InChIKey: VGEWTMPRFCNVJT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 411.51, ALogP 5.5, HBA 3, HBD 2, PSA 69.22, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CC2COCCN2)c1
InChIKey: XZHSBLYPWZIMLY-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 485.59, ALogP 3.19, HBA 8, HBD 2, PSA 92.51, QED 0.43
Compound (SMILES): Cc1cc(Cl)cc(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: NZEDUMZNXNTAEC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Antagonist activity at Rev-Erb alpha (unknown origin) by BMAL1-luciferase reporter assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 421.35, ALogP 6.47, HBA 4, HBD 0, PSA 46.38, QED 0.32
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccc(NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: UXTIQTCPQUYEFM-KNDPKJHZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated for 90 mins by liquid scintillation spectrophotometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1197.48
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIKey: WZEVFJPWWRPRRO-WFXMLNOXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from recombinant human D2L receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: JZQYZQOGVYSKNL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.4, ALogP 2.86, HBA 7, HBD 2, PSA 115.79, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(CO)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: AIECZQRHAPMGJO-QHCPKHFHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.62, ALogP 3.74, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): C[C@]1(c2ccccc2)CNC[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VNOGAVMRKFTOCP-DLBZAZTESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.37, ALogP 4.64, HBA 2, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)oc2c1
InChIKey: AOEMDACKQKXTER-DODNOZFWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Mixed type inhibition of sEH (unknown origin) using varying levels of PHOME as substrate by Dixon plot analysis
Measurement: Ki = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 476.43, ALogP 0.36, HBA 11, HBD 5, PSA 168.28, QED 0.33
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: VCUVOYYYEQWSEP-YDZRNGNQSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.83, ALogP 2.43, HBA 6, HBD 4, PSA 99.38, QED 0.58
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)n1
InChIKey: DKPNINZWBNWHCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human Gal4-DBD fused PPARgamma LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.44, ALogP 4.35, HBA 7, HBD 1, PSA 95.7, QED 0.48
Compound (SMILES): CCNC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIKey: LBTVYXPRSQYQBA-AZUAARDMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 474.45, ALogP 5.09, HBA 2, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1
InChIKey: SOALXNOFBIRPAX-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.58, ALogP 3.98, HBA 7, HBD 1, PSA 66.93, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1)NCCCCNC(=O)/C=C/c1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIKey: BUSAXNKMKUFHQL-LTTYKRRRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent-labelled E2 from recombinant human GST-tagged ERbeta by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 720.95, ALogP 10.37, HBA 4, HBD 4, PSA 98.66, QED 0.08
Compound (SMILES): Cc1cccc2c1c(=O)n(C[C@H]1CC[C@H](C(=O)O)CC1)c(=O)n2Cc1cccc(C(F)(F)F)c1C#N
InChIKey: QDVBJHFEZRTDHU-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.49, ALogP 4.3, HBA 6, HBD 1, PSA 105.09, QED 0.56
Compound (SMILES): O=[N+]([O-])CC(c1cccc(Cl)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: NXICFJKMYVSQBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 376.84, ALogP 5.9, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: CYJPFBCHYRZAJL-OAQYLSRUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 475.55, ALogP 3.91, HBA 8, HBD 4, PSA 125.47, QED 0.36
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C#N)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: LJRRMXNPWBHZEJ-CTLOQAHHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 512.06, ALogP 5.93, HBA 5, HBD 1, PSA 71.73, QED 0.46
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
InChIKey: DYPOBDSHYLONBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation beta-arrestin recruitment after 60 mins by Pathhunter chemiluminescence assay
Measurement: EC50 = 2154 nM (pChEMBL 5.670000076293945)
Descriptors: MW 501.65, ALogP 5, HBA 3, HBD 1, PSA 52.65, QED 0.43
Compound (SMILES): CN(C)C(=O)CN1c2ccccc2NC(=O)c2ccccc21
InChIKey: WMARARJKMBUYTI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from wild type TSPO (unknown origin) expressed in human HEK293T cells assessed as inhibitory constant incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.34, ALogP 2.48, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): N#Cc1ccccc1Cn1c(=O)n(C[C@H]2CC[C@H](C(=O)Nc3ccncc3)CC2)c(=O)c2ncccc21
InChIKey: IPVKOLZRYWATMB-MXVIHJGJSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 494.56, ALogP 3.32, HBA 8, HBD 1, PSA 122.67, QED 0.44
Compound (SMILES): CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C
InChIKey: DPINOTMBVJNBFU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 524.69, ALogP 4.23, HBA 7, HBD 3, PSA 120.08, QED 0.26
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCN3CCCCC3)n2Cc2ccc(OC)cc2)cc1
InChIKey: REUUNOXAPWLXIZ-YBQPEQHKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 700.84, ALogP 4.98, HBA 9, HBD 3, PSA 150.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)n1nc2ncccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YITOIFIMSCSPAE-VHSXEESVSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 2.12, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CN(C)[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: DTWJLCLIHGBXAC-HNNXBMFYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 469.01, ALogP 4.32, HBA 6, HBD 2, PSA 74.33, QED 0.49
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIKey: YEIYDDIGGBBWAM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human liver microsome CYP2C9 using tolbutamide as substrate incubated for 20 mins by LC-MS/MS with HPLC analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.42, ALogP 2.08, HBA 5, HBD 3, PSA 112.73, QED 0.64
Compound (SMILES): CC(C)(O)c1cc2nn(C[C@@H]3CCC(=O)N3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: OKJUYEXVKSVYDQ-ZDUSSCGKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.44, ALogP 3.21, HBA 6, HBD 3, PSA 109.14, QED 0.54
Compound (SMILES): NS(=O)(=O)N1CCC[C@H](CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: XJKNBQWZESIJKO-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 139.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 492.33, ALogP 1.55, HBA 8, HBD 4, PSA 158.97, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIKey: VEGYHVAUPWTKCC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.6, ALogP 3.87, HBA 7, HBD 2, PSA 93.28, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2[nH]ccc2c1
InChIKey: SANKLTIPXBLFAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 395.49, ALogP 3.28, HBA 5, HBD 3, PSA 91.93, QED 0.44
Compound (SMILES): COc1cccc(/C=C/C(=N\NC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2)c1
InChIKey: VKDLFZVHGCWHBK-ZNNDOPIPSA-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 p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.46, ALogP 3.84, HBA 6, HBD 1, PSA 85.83, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@H](C)C1
InChIKey: ZAVSMABHFLBCSH-RHSMWYFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 70.7 nM (pChEMBL 7.150000095367432)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): N[C@H]1CNC(=O)CC[C@@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: LHEAVDTVJWSJOW-BVSLBCMMSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Binding affinity to recombinant full length human IRAP expressed in HEK293T cells using Leu-MCA as substrate
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 539.59, ALogP -0.52, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(CC3CCO3)C(=O)N4)ncnc21
InChIKey: IFBOIWZLZHJWHB-HHPDBAQJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.52, ALogP 3.67, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccncc2)CC1
InChIKey: LYZQHJQVCAOUAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 409.86, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
InChIKey: DFAIABHDMOLQDA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 724.7, ALogP 1.87, HBA 13, HBD 2, PSA 185.38, QED 0.27
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@@H](C(=O)O)CC3)cc12
InChIKey: NEAPRUOOAMACBC-BETUJISGSA-N
Target: Fatty acid CoA ligase Acsl3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95573
Assay: Inhibition of recombinant human ACSL3 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 338.36, ALogP 3.97, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(C(=O)NC3CCOC3)cc2)[nH]1
InChIKey: DKBYJIJPHYGZSK-HKAKYLBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by traditional preparative HPLC work-flow
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 563.74, ALogP 4.41, HBA 6, HBD 3, PSA 116.42, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UWJVOEUAUTXUQJ-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 2172 nM (pChEMBL 5.659999847412109)
Descriptors: MW 612.57, ALogP 5.08, HBA 5, HBD 2, PSA 115.22, QED 0.22
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: YURIRWNDJSOTFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 241.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.47, ALogP 3.15, HBA 6, HBD 3, PSA 118.59, QED 0.49
Compound (SMILES): O=c1cc(OCCCCCn2cc(Cn3nc4ccccc4n3)nn2)c2ccccc2o1
InChIKey: DAKFSEVDEIQZEF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 430.47, ALogP 3.43, HBA 9, HBD 0, PSA 100.86, QED 0.26
Compound (SMILES): COc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: DNIGAHFKIJEMQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 91395 nM (pChEMBL 4.039999961853027)
Descriptors: MW 494.66, ALogP 2.12, HBA 7, HBD 2, PSA 104.97, QED 0.56
Compound (SMILES): CCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: OKCQXGBWMGZAQG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.37, ALogP 4.11, HBA 4, HBD 4, PSA 103.45, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4Cl)cc3)ccc2c1.[Cl-]
InChIKey: WKZQMDTZAXHJRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.89, ALogP 5.09, HBA 2, HBD 1, PSA 42.21, QED 0.47
Compound (SMILES): CCCN(CCCN1CCC(c2noc3cc(F)ccc23)CC1)C(=O)c1ccccc1
InChIKey: SMPWWFQZWFWYBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in CHO-K1 cells measured after 15 mins by FLIPR assay
Measurement: IC50 = 73.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.53, ALogP 5.09, HBA 4, HBD 0, PSA 49.58, QED 0.51
Compound (SMILES): CCCCNNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WRMLHFIPUNMIQC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 68.85 nM (pChEMBL 7.159999847412109)
Descriptors: MW 268.36, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): Cc1[nH]nc2c1C1(C(=O)N(C)c3ccc(F)cc31)C(C#N)=C(N)N2
InChIKey: PCLLMFIKNQZIHK-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.32, ALogP 1.24, HBA 5, HBD 3, PSA 110.83, QED 0.67
Compound (SMILES): N#Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ncnc2n1
InChIKey: OEYHDFBDGFEAHO-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.49, ALogP 2.96, HBA 7, HBD 0, PSA 87.18, QED 0.67
Compound (SMILES): O=c1[nH]nc(-c2ccc(C3CC3)cc2)o1
InChIKey: JQQMPALFPYZWPO-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 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 202.21, ALogP 1.91, HBA 3, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): O=C(O)[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: RCYSNIJFSYQHQK-YDNXMHBPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 553.54, ALogP 5.61, HBA 7, HBD 2, PSA 112.83, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DOEOECWDNSEFDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.66, ALogP 5.31, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCN2CCN(c3cccc4c3ccn4S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: UGLRAHNKSOSORS-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 p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.76, ALogP 4.92, HBA 7, HBD 0, PSA 58.02, QED 0.18
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(-c3ccc(C)cc3)cc2)co1
InChIKey: NORGTHMMGPAEPQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human recombinant NPP3 expressed in COS-7 cell membrane at 100 uM using p-nitrophenyl thymidine monophosphate substrate incubated for 35 mins by spectrophotometric analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 355.44, ALogP 6.38, HBA 3, HBD 0, PSA 35.26, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1
InChIKey: RVQZJKYXPOLRGT-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human whole blood derived CD4-positive T cells assessed as inhibition of IL-17 secretion from differentiated Th17 cells preincubated for 1 hr and measured after 48 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 546.66, ALogP 3.6, HBA 11, HBD 1, PSA 145.51, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc3nc(-c4cnn(CC(C)(C)O)c4)nc(N4CCOC[C@@H]4c4ccc(F)cc4)c3c2)cn(C)c1=O
InChIKey: RGEHEZQEUQCGHU-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full-length recombinant N-terminal His-tagged BRD4 (2 to 1362 residues) expressed in Sf9 cells using histone H4 peptide containing acetylated lysine residues as substrate preincubated with enzyme for 30 mins followed by incubation with substrate for 30 mins by Alphascreen assay based TR-FRET analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 568.65, ALogP 4.66, HBA 9, HBD 1, PSA 98.3, QED 0.32
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: VZRXMIRZKAFQFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 32.34 nM (pChEMBL 7.489999771118164)
Descriptors: MW 532.67, ALogP 0.27, HBA 11, HBD 1, PSA 116.26, QED 0.51
Compound (SMILES): O=C(Nc1cc2cc(-c3cncc(NC4CCNCC4)n3)ccc2cn1)C1CC(F)(F)C1
InChIKey: ZYDOSSWKZQWNHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated ("0% Control") and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.48, ALogP 3.84, HBA 6, HBD 3, PSA 91.83, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccc(OC)c3)ccc12
InChIKey: WVNLRNRDQZGYRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 412.45, ALogP 4.62, HBA 4, HBD 3, PSA 96.11, QED 0.4
Compound (SMILES): CCCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(N[C@H]3CC[C@H](O)CC3)c2c(=O)[nH]1
InChIKey: BIVUYCYDQQQDIT-XYWHTSSQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GDA binding to human HSP90-alpha incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.65, ALogP 5.24, HBA 6, HBD 3, PSA 100.01, QED 0.44
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1
InChIKey: NTVCUWWTUPIBEG-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 18710 nM (pChEMBL 4.730000019073486)
Descriptors: MW 457.47, ALogP 1.8, HBA 8, HBD 1, PSA 116.8, QED 0.6
Compound (SMILES): Cc1nn(C)cc1-c1c(N)nn2ccc(-c3cc4c(c(C(F)(F)F)c3)C(=O)N([C@@H](C)C3CC3)C4)nc12
InChIKey: KJKFZLSFFHPRNL-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 495.51, ALogP 4.46, HBA 7, HBD 1, PSA 94.34, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1
InChIKey: HIMKSCAYILRYMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.47, ALogP 2.42, HBA 7, HBD 2, PSA 128.18, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccc(F)cc1
InChIKey: ZOJVDXWVVGFWSE-KCVUFLITSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human CD8-positive T cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 2.5 hrs by PiColorLock gold reagent based colorimetric assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 580.83, ALogP 2.35, HBA 10, HBD 6, PSA 196.49, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(C)(C)C)nn1C)C(=O)NC1(C#N)CC1
InChIKey: OSUGJHDCNKZEDV-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 359.47, ALogP 2.03, HBA 5, HBD 2, PSA 99.81, QED 0.81
Compound (SMILES): CCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: YSJVJAKPIGRETQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.54, ALogP 5.97, HBA 5, HBD 3, PSA 112.24, QED 0.28
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c(=O)n(C)c2n1
InChIKey: ZIJVLVUPDVUSMA-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Omnia Assay Protocol for Potency Assessment Against FGFR 4 Enzyme: A 10× stock solution of FGFR4-WT (PR4380C or P3054), (from Invitrogen, Carlsbad, Calif.) corresponding to method a in Table 10, was prepared as described below. Alternatively, a 10× stock solution of FGFR4-WT (F01-11G), (SignalChem, Richmond, BC) corresponding to method b in Table 10, was prepared as described below. A solution of 1.4×ATP (AS001A) and 5× Tyr-Sox conjugated peptide substrate (KNZ3101) were prepared in 1× kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM P3-glycerophosphate, 5% glycerol (10× stock, KB002A) and 0.2 mM DTT (DS001A). 5 μL of FGFR4 was pipetted into a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.), containing a 0.5 μL volume of 100% DMSO. The serially diluted compounds were prepared on a Tecan EVO100. A second addition of 10 μl of Tyr-Sox FGFR4 substrate was added to each well and the kinase reactions were started with the addition of 35 μL of 1.4×ATP. The reactions were monitored every 71 seconds for 240 minutes at λex360/λem485 in a Synergy plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to −60 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (seconds) and then plotted against inhibitor concentration to estimate IC50 from log[Inhibitor] vs Response (Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.)).
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 520.37, ALogP 2.8, HBA 9, HBD 2, PSA 116.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.O=C(O)C(F)(F)F
InChIKey: YUQSQXVZLGSUAI-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 219.28, ALogP 1.69, HBA 3, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc(OCC3CC4(CNC4)C3)c(F)c2)c2cnc(N)nc21
InChIKey: VVQLDTRDFAVTLT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.42, ALogP 2.13, HBA 7, HBD 2, PSA 90.88, QED 0.73
Compound (SMILES): CCNC(=O)c1cnn(-c2ccc(-n3ccc(Cl)c(Cl)c3=O)cc2)c1C(F)(F)F
InChIKey: ZTDUAAMBQLCQSR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of human TRPC3 expressed in HEK293 cells assessed as inhibition of GSK170-induced current in presence of 2 mM extracellular calcium by whole cell patch-clamp method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 445.23, ALogP 4.1, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: HTYUJAPSAJUBKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (unknown origin) using [Lys (5,8,12,16) Ac] H4(1-21) as substrate by fluorescence based assay
Measurement: IC50 = 65.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: HHNLYSCYFKASFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 334.38, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIKey: OGNKDTMANILGIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 401.47, ALogP 3.85, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): O=C(CN1CCCc2ccc(O)cc21)N1CCCCC1
InChIKey: URNAKSFKTWSPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.36, ALogP 2.16, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(Br)cc2)c(F)c1
InChIKey: HNZSVOGMFQIOKE-LRDDRELGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.24, ALogP 3.14, HBA 3, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): CCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: JZDJKWCLKGBXIC-LRVDEVEJSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephrin-A1-Fc stimulated EphA2 phosphorylation preincubated for 20 mins followed by ephrin-A1 stimulation and measured after 20 mins by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 647.9, ALogP 7.86, HBA 4, HBD 4, PSA 120.52, QED 0.2
Compound (SMILES): CC(C)n1cc(NC(=O)C2(NC(=O)Nc3ccc(Br)cc3)CCCC2)cn1
InChIKey: NUHWESDXRIWNIQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-K1 cells assessed as stimulation of beta-arrestin recruitment incubated for 150 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.34, ALogP 4.3, HBA 4, HBD 3, PSA 88.05, QED 0.66
Compound (SMILES): C[C@H]1CCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIKey: OEBIHOVSAMBXIB-SJCJKPOMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal His6-tagged TRKA G595R mutant (unknown origin) (486 to 786 residues) expressed in Escherichia coli using poly-EAY substrate incubated for 60 mins in presence of [gamma33P]ATP by liquid scintillation method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.43, ALogP 2.67, HBA 6, HBD 1, PSA 75.42, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZZQQEFZZPIEFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): Oc1ccc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)c(O)c1
InChIKey: UXAIEWGYPKPAOR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 339.36, ALogP 1.87, HBA 8, HBD 2, PSA 98.75, QED 0.75
Compound (SMILES): O=C(C1CC(Br)=NO1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: NUCJSENGDUANOF-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.22, ALogP 4.72, HBA 4, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncncc23)[C@@H](C)C1
InChIKey: NRKKMSUKSNWSAW-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.49, ALogP 3.53, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NCCCN)cc1OCc1ccc(Cl)cc1
InChIKey: HPGOWAAEARVHKO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.86, ALogP 2.96, HBA 4, HBD 3, PSA 93.45, QED 0.62
Compound (SMILES): Cn1c(=O)[nH]c2nc(-n3nc(Cc4ccccc4F)c4ccccc43)nc(N)c21
InChIKey: AUSIWDVLYSFDBW-UHFFFAOYSA-N
Target: Soluble guanylate cyclase alpha1/beta1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q02153
Assay: Activation of human sGC subunit alpha1/beta1 expressed in CHO cells assessed as cGMP production by CASA assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.39, ALogP 2.31, HBA 7, HBD 2, PSA 107.41, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(Cc1cc2ccccc2[nH]1)C(=O)O
InChIKey: FQNIUXUNSQHPLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.55, ALogP 1.92, HBA 10, HBD 5, PSA 187.7, QED 0.14
Compound (SMILES): Cn1c(C(C)(C)C)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: MGVJORWMZBFGFB-BYSQADMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 (unknown origin)
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.56, ALogP 4.21, HBA 6, HBD 1, PSA 77.98, QED 0.65
Compound (SMILES): NS(=O)(=O)NCCCNC(=O)/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: NCVCSRHBKQNPOT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.79, ALogP -0.02, HBA 5, HBD 5, PSA 145.91, QED 0.16
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CC5CC5)C4)c3)n2)cn1
InChIKey: QFBYABPLOBJITK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 413.49, ALogP 2.33, HBA 9, HBD 0, PSA 92.86, QED 0.48
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)ccc1N
InChIKey: AXBUMSWYJVFITQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 262.33, ALogP 2.38, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(CCCOc3ccc4c(c3)C(=O)N(C)CC4)CC2)cc1
InChIKey: AXTPDHOKNPRWNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.91, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC(C)(C)[C@](C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: PVQDTNRTSUTFFF-QGAFQXIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5'6-deltorphin II from DOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 15.72 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.62, ALogP 3.76, HBA 5, HBD 3, PSA 73.16, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc3c2CCC3=O)n2nc(C3CC3)nc12
InChIKey: FPGDJOTYUNWKJK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 319.36, ALogP 3.41, HBA 5, HBD 0, PSA 56.49, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCCCC1
InChIKey: PJXPBTJMFSJDRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human coagulation factor alpha-thrombin using Boc-Val-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.32, ALogP 2.14, HBA 6, HBD 1, PSA 86.69, QED 0.9