lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1
InChIKey: DEGILXGFBNYPQN-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 489.45, ALogP 2.7, HBA 7, HBD 1, PSA 112.57, QED 0.55
Compound (SMILES): CC(c1ccc(Cl)cc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZJYBRCLHEUTJTI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.86, ALogP 4.52, HBA 3, HBD 1, PSA 41.03, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(c2)N(C)C(=O)CO4)C(=O)C3(C)C)cn1
InChIKey: JPMJOWQKHQVHID-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.47, ALogP 3.76, HBA 5, HBD 0, PSA 75.63, QED 0.64
Compound (SMILES): CC(C)N(CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1)C(C)C
InChIKey: REQDWWTZNFDUER-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.61, ALogP 4.97, HBA 6, HBD 1, PSA 62.53, QED 0.41
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4ccccc4)ccc3C)ccc2n1
InChIKey: CNGDXEVWDQHPJH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.44, ALogP 4.52, HBA 4, HBD 2, PSA 75.5, QED 0.54
Compound (SMILES): COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](Cc2ccccc2)NC(=O)C(C)(F)F)cn1
InChIKey: UYYHTGWCKHBJON-LITSAYRRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.58, ALogP 6.07, HBA 6, HBD 1, PSA 78.27, QED 0.22
Compound (SMILES): COc1ccc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)c(OC)c1
InChIKey: YAFOCVIYKPEVAU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.48, ALogP 1.75, HBA 8, HBD 4, PSA 152.47, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1
InChIKey: UTQHYSKDYWZBHC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.81, ALogP 3.63, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: NXQKMWGCRMQRSS-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 312.37, ALogP 3.32, HBA 4, HBD 2, PSA 71.45, QED 0.89
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-LJQANCHMSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant human BLK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJUJEVZJUGOZRU-ITDFWPEPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1796.16
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC(F)F)c2)n1
InChIKey: HUXAXINHQJXSMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 547.54, ALogP 4.74, HBA 9, HBD 3, PSA 123.88, QED 0.26
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncc3ccccc3n2)c1
InChIKey: IDWNYNJOVNWNIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.32, ALogP 3.33, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1C)C(C)C
InChIKey: UDIPRSWKKVORBW-MGGWPMFNSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 804.05, ALogP 2.94, HBA 9, HBD 5, PSA 200.86, QED 0.16
Compound (SMILES): O=C(NCC(Cc1ccc(F)cc1)N1CCC2(C1)CC2(F)F)C1(c2ccc(F)cc2)CCCC1
InChIKey: LBTCJGMMWRVTFP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.54, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)c1C
InChIKey: XHXYLQIKQKCRQX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 435.42, ALogP 5.85, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): O=C1NC2(CCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: WQARQWDQCXNHMM-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 285.37, ALogP 3.24, HBA 4, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cnn4ccccc34)c12
InChIKey: DVJRPNQIAWBZSD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.44, ALogP 4.71, HBA 7, HBD 1, PSA 94.13, QED 0.45
Compound (SMILES): CC(c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: ZIGVSUYDKUDHPY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 339.41, ALogP 3.87, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)cc(OC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(C)=O)cc1O
InChIKey: KUPKJYRAGVSGOP-IRXKVGRSSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 6.22, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: SYFIGKNOBXITNY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at CMV-fused ERbeta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced receptor transactivation after 16 hrs by bright-Glo luciferase reporter gene assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: OHBDADSLOSGAHB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 645.69, ALogP 5.83, HBA 8, HBD 2, PSA 109.83, QED 0.27
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3[nH]ncc23)CC1
InChIKey: RLQNSOAGWDYXPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 431.52, ALogP 0.81, HBA 7, HBD 1, PSA 126.29, QED 0.76
Compound (SMILES): CC1(C)CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: SISNHKBHMNPCGS-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: ZRBAZCUVMYLCMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.44, ALogP 2.3, HBA 6, HBD 1, PSA 75.94, QED 0.93
Compound (SMILES): Cc1cccc(/C=N/c2ccc(OCc3ccccc3)cc2)c1O
InChIKey: HUYYCCMAJKCXBA-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 15460 nM (pChEMBL 4.809999942779541)
Descriptors: MW 317.39, ALogP 5.03, HBA 3, HBD 1, PSA 41.82, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21
InChIKey: TWUQUAXLPGIXSQ-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.43, ALogP 2.58, HBA 8, HBD 1, PSA 108.36, QED 0.48
Compound (SMILES): CNC(=O)CN1c2ccccc2C2CCN(CCCCC34CCCc5cccc(c53)NC4=O)CC21
InChIKey: YTELFZRTMSTPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7 receptor (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.63, ALogP 3.81, HBA 4, HBD 2, PSA 64.68, QED 0.6
Compound (SMILES): COc1cccc2[nH]c(C(=O)O)c(CCC(=O)O)c12
InChIKey: AXBNHSHPMXFHGG-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.25, ALogP 1.89, HBA 3, HBD 3, PSA 99.62, QED 0.76
Compound (SMILES): CN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
InChIKey: WLCMCSHKIUOQHF-LGYSXGNESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of MAP3K14 in human L363 assessed as decrease in IKKalpha phosphorylation level after 2 hrs by sandwich immuno assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 499.55, ALogP 3.34, HBA 9, HBD 3, PSA 130.12, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2CCCC(=O)N/N=C/c2ccc(O)cc2O)n(C)c1=O
InChIKey: PJRQUYXVSZYVCY-BRJLIKDPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insect cells using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.5, ALogP 0.98, HBA 12, HBD 4, PSA 168.91, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PFZJDNUEKNKVFY-FMIVXFBMSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.41, ALogP 3.53, HBA 4, HBD 1, PSA 79.37, QED 0.54
Compound (SMILES): NCCCNS(=O)(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: IENUAYWAYUILLN-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 551.57, ALogP 4.01, HBA 8, HBD 3, PSA 140.2, QED 0.27
Compound (SMILES): CCn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: BOFIYDBTDPKDFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 508.84, ALogP 7.36, HBA 4, HBD 1, PSA 50.94, QED 0.25
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2cccc(Br)c2)CCNCC1
InChIKey: KWHJQNYQCGOKEK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 548.28, ALogP 3.45, HBA 5, HBD 2, PSA 77.15, QED 0.52
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: IEXCIAKIMAWIDV-IUFJOMBNSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 539.07, ALogP 5.76, HBA 6, HBD 3, PSA 83.12, QED 0.32
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(N3CCCC3)cc2)cc1OC
InChIKey: XOWFRYMVSNBVIF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.44, ALogP 4.29, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C1CN(S(=O)(=O)c2cccc(Cl)c2)C(=O)CN1S(=O)(=O)c1cccc(Cl)c1
InChIKey: ZZGFEYLJMXLEMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 66.73 nM (pChEMBL 7.179999828338623)
Descriptors: MW 463.32, ALogP 1.74, HBA 6, HBD 0, PSA 108.9, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)Nc1nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N=C2
InChIKey: OOAACXGQUXAPPU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 567.58, ALogP 6.2, HBA 8, HBD 3, PSA 123.17, QED 0.19
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(=O)[nH]c2)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: UKBDCMASILOVDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 433.51, ALogP 3.79, HBA 4, HBD 3, PSA 100.29, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: FNAOUVOLIQPAKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 457.42, ALogP 4.3, HBA 4, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3ccc(F)cc3OC(C)C)n2)cc1C(N)=O
InChIKey: HWXHRSCEACQBKJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 414.41, ALogP 4.06, HBA 6, HBD 2, PSA 99.36, QED 0.6
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1Oc1ccccc1
InChIKey: NPERBFXPZDADED-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.11, ALogP 6.89, HBA 3, HBD 0, PSA 46.61, QED 0.25
Compound (SMILES): COc1cc(CN2CCN(c3ccc(C)cc3)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: RRSJZSNMTZHYOJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in influenza A virus (A/Puerto Rico/8/1934(H1N1)) pre-incubated for 30 mins before NA-Star substrate addition for 30 mins by luminescence based assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 510.61, ALogP 4.42, HBA 6, HBD 1, PSA 58.28, QED 0.41
Compound (SMILES): N=c1cc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n2[nH]c(=S)sc2n1
InChIKey: URWGMDYYACXDQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.56, ALogP 2.93, HBA 10, HBD 4, PSA 128.03, QED 0.36
Compound (SMILES): O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccc(CCl)cc1
InChIKey: SCTAARUZHFEKML-UDWIEESQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AchE in albino LACA mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins measured for 2 mins by Ellman's method
Measurement: IC50 = 79710 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.85, ALogP 5.47, HBA 3, HBD 0, PSA 43.37, QED 0.26
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2cccnc2)CC3)c1
InChIKey: UKQXANSIWQGWFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 594.72, ALogP 4.96, HBA 10, HBD 1, PSA 119.95, QED 0.27
Compound (SMILES): Cc1cc(Oc2ccc(/C=C3\SC(=O)N([C@@H](CC(C)C)C(=O)O)C3=O)cc2Br)cc(C)c1Cl
InChIKey: XAAIWTRXLSKYEX-ISRVBRPNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.87, ALogP 7.05, HBA 5, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): O=C(Cc1ccc2cc[nH]c2c1)Nc1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: INSJIVSXEZBVFI-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 366.37, ALogP 3.87, HBA 3, HBD 2, PSA 62.71, QED 0.56
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(S(C)(=O)=O)c(-c4ccccc4C)c3c2)cc1
InChIKey: BXDKMGOAMSMLFN-QFIPXVFZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 542.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.83, QED 0.25
Compound (SMILES): NC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: QLFGBUXNNXJYAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 3.38, HBA 2, HBD 1, PSA 52.32, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)c2cnc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)s2)n1
InChIKey: JQPUNKDGBVSSQO-FHGNATFXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells transfected with wild type APP assessed as reduction in soluble portion of APPbeta level in cells incubated for overnight by ELISA
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 419.53, ALogP 2.48, HBA 9, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4ccccc43)c2)C1=O
InChIKey: NXAKTRYQXPJCEF-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified NIK (0.5 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl2, 2 mM dithiothreitol, 10 μM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 7 μg/mLADP antibody and 5 nM ADP-MR121 633 tracer. Reactions were quenched by the addition of 20 mM 2,2′,2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation at 633 nm with a Fluorescence Correlation Spectroscopy Plus reader (Evotec AG). Equilibrium dissociation constant (Ki) values for NIK inhibitors are calculated from plots of activity vs. inhibitor concentration using Morrison's quadratic equation that accounts for the potential of tight binding, and by also applying the conversion factor that accounted for competitive inhibition and the concentration of substrate used in the assay relative to its Michaelis constant (Km).
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 374.4, ALogP 1.07, HBA 5, HBD 2, PSA 101.45, QED 0.66
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3cc(C)ccc3C)CC2)ccc2c(C)cc(=O)oc12
InChIKey: DBIJECVKZHILJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 462.59, ALogP 4.9, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): Nc1n[nH]c(Nc2ccccc2)c1-c1nc2ccccc2s1
InChIKey: MZQUELMTQIXQPL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.38, ALogP 4.01, HBA 5, HBD 3, PSA 79.62, QED 0.53
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2CCOC2=O)n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: RQSPPPNHANMCHV-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 402.82, ALogP 3.58, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: AGRVPCMMHQFJTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 397.5, ALogP 2.81, HBA 5, HBD 1, PSA 75.17, QED 0.73
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cncnc2)c(N2CCCCCC2)nc1N
InChIKey: BIKUTIAECDVFLJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 355.41, ALogP 0.52, HBA 8, HBD 4, PSA 159.79, QED 0.46
Compound (SMILES): CN1C(=O)C(c2cccc3ccccc23)Oc2cc3c(cc21)OCO3
InChIKey: WXVVWWHVVQKNMT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human His-tagged AK using [2,8-3H]-adenosine as substrate after 20 mins by microbeta counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.34, ALogP 3.67, HBA 4, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nnc(C)s2)=NC1c1ccc(F)cc1Br
InChIKey: GBXGEIYFHLUGQW-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 > 16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 524.42, ALogP 2.99, HBA 9, HBD 1, PSA 88.94, QED 0.58
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OCCN3S(C)(=O)=O
InChIKey: JCAVFAXJSKCARJ-LBPRGKRZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.47, ALogP 3.46, HBA 5, HBD 1, PSA 88.85, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cn[nH]c3)c12
InChIKey: VCMBUFCSPMAFGQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 360.38, ALogP 3.78, HBA 6, HBD 2, PSA 105.51, QED 0.51
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(F)c2)[C@H]2CC[C@H]21
InChIKey: VELZONCZRYAUCY-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 438.46, ALogP 3.99, HBA 4, HBD 1, PSA 87.15, QED 0.76
Compound (SMILES): COc1ccc(C(N)=O)cc1S(=O)(=O)Nc1cccnc1
InChIKey: XDZBHPSEGNJVSE-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 307.33, ALogP 0.99, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): O=C(NCCc1ccc2c(n1)NCCC2)Nc1ccc(C(F)(F)F)cc1
InChIKey: RDNIJWQUASKSAM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.37, ALogP 3.82, HBA 3, HBD 3, PSA 66.05, QED 0.77
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCN(c2ccc(F)cc2C)C(=O)C1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: AEJAJASTRCTUIL-FLASPHMUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.75, ALogP 5.24, HBA 5, HBD 3, PSA 110.01, QED 0.22
Compound (SMILES): Cc1nn(-c2ccc(OCC(C)(C)C)c(C#N)c2)cc1C(=O)O
InChIKey: VFGUQMRDXYZQFG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 313.36, ALogP 3.18, HBA 5, HBD 1, PSA 88.14, QED 0.94
Compound (SMILES): Cn1ccc(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c(O)c1=O
InChIKey: BLOUPYAWOJLXAX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of recombinant human LPL expressed in African green monkey COS7 cells using DGGR/DMPG vesicles as substrate pretreated for 10 mins followed by substrate addition and measured for 5 mins
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 355.22, ALogP 2.76, HBA 4, HBD 2, PSA 71.33, QED 0.81
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: VNFYPAZTVNOMAG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.58, ALogP 1.83, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C(C)c1c(C)[nH]c2ccccc12
InChIKey: QTMDVRDGKBGTHN-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.51, ALogP 4.56, HBA 5, HBD 2, PSA 89.01, QED 0.44
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(I)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: SEGXUORDMRTZEW-CFZUYSGLSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 592.6, ALogP 8.07, HBA 3, HBD 0, PSA 43.37, QED 0.18
Compound (SMILES): Cc1cccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c1
InChIKey: UDCBSEQCGKERKF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 397.46, ALogP 3.7, HBA 6, HBD 2, PSA 101.41, QED 0.6
Compound (SMILES): CC(c1ccc2c(c1)OCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: PPZFSJBQJJBHCH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 365.43, ALogP 3.46, HBA 5, HBD 1, PSA 59.49, QED 0.77
Compound (SMILES): Cc1nnc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)s1
InChIKey: NAGPATBMHFHGRU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.43, ALogP 1.67, HBA 10, HBD 3, PSA 156.29, QED 0.52
Compound (SMILES): CCCCCCN(C)C(=O)c1cn(-c2ccc(OCC)cc2)c(=O)c2cc(OC)c(OC)cc12
InChIKey: UTMQUJSFFQAVKC-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 5.06, HBA 6, HBD 0, PSA 70, QED 0.37
Compound (SMILES): C[C@@H](Nc1nc(Cl)nc2c1cnn2C)c1ccc(C(F)(F)F)cc1
InChIKey: ZYAUUUUKFRDVKN-MRVPVSSYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Binding affinity to PDE2 (unknown origin) by SPR analysis
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 355.75, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: PSNSRJNHZPJVJH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 530.63, ALogP 4.37, HBA 9, HBD 4, PSA 137.3, QED 0.12
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NCC3CCC(F)(F)CC3)CCc3ccccc32)c1
InChIKey: BOLBDXIXEYJTNL-GVYVVWIYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 615.66, ALogP 5.4, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(SCc3ccc(F)cc3)n2)n[nH]1
InChIKey: LDKFMROXBKEDTL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to DNA-tagged human partial length TrkA expressed in mammalian expression system by qPCR method
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 413.53, ALogP 3.43, HBA 7, HBD 2, PSA 72.97, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: AJJRMICGPBBFAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 384.46, ALogP 2.53, HBA 8, HBD 2, PSA 106.26, QED 0.71
Compound (SMILES): CC(C)NC(=O)N[C@H]1CC[C@@H](Nc2nc(N[C@H](C)CO)nc3ccc(-c4cccc(F)c4)cc23)CC1
InChIKey: ATZLHDZWWHBJEQ-YHYVQYDKSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 494.62, ALogP 4.66, HBA 6, HBD 5, PSA 111.2, QED 0.31
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](COC)OC(=O)CCOc3ccccc3C(=O)OCC(C)(C)[C@]1(O)O2
InChIKey: ISUJKUPYMWZELZ-VVJAQJQHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of [3H]PDBu binding to recombinant full length human PKCdelta expressed in baculovirus expression system incubated for 5 mins by scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 648.75, ALogP 4.45, HBA 12, HBD 1, PSA 153.12, QED 0.17
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCC(N)=O
InChIKey: GZWJFPNWEAFCHD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 377.47, ALogP 1.44, HBA 6, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(CCC(F)(F)F)C3)cc2)c2ccccc2n1
InChIKey: YLUIDZRKSSPLJG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 552.58, ALogP 3.3, HBA 7, HBD 3, PSA 120.86, QED 0.26
Compound (SMILES): c1cc(-c2ccc3nc[nH]c3c2)c2cc[nH]c2n1
InChIKey: XSXSHTNBZPRIDY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c1N(C)C2
InChIKey: JPMKALVSXZLIRQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.6, ALogP 5.62, HBA 9, HBD 3, PSA 126.94, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c1
InChIKey: URNRWBXPUIHPJR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate preincubated with substrate for 10 mins followed by protein addition measured after 5 mins by spectrophotometric method
Measurement: IC50 = 173820 nM (pChEMBL 3.759999990463257)
Descriptors: MW 312.39, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C1CC1CCN3S(C)(=O)=O
InChIKey: HQHFICNBZSKHED-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.49, ALogP 3.87, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): CC(C)(N)c1cc(C(=O)NC2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human SK-MEL-239 cells assessed as reduction in ERK phosphorylation after 1 hr by Western blot analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CC(C)C(CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCC(O)(C(F)(F)F)CC1
InChIKey: NODZEZGARHWOIC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.97, ALogP 4.68, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CCO/N=C(\CC)c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
InChIKey: CTRPXHHYGOXZRW-XTCLZLMSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: Q66478
Assay: Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CCK-8 assay
Measurement: EC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.62, ALogP 3.43, HBA 7, HBD 1, PSA 110.35, QED 0.29
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccc(-n5cccc5)c(C(F)(F)F)c4)ccc2C)C3)cn1
InChIKey: OHPMDANXCFNAPB-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 612.62, ALogP 6.87, HBA 7, HBD 2, PSA 108.28, QED 0.22
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: DUIQBBIIFBGGSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 562.67, ALogP 5.34, HBA 7, HBD 2, PSA 94.48, QED 0.24