lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCc1ccc(-c2ccc3nnc(C(N)=O)c(N[C@@H](C)C4CCOCC4)c3c2)cn1
InChIKey: PSRIRACJOYLJGU-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells measured after 1 hr by Hoechst 33258 staining based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.5, ALogP 3.16, HBA 7, HBD 2, PSA 112.25, QED 0.6
Compound (SMILES): Clc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)cc1Cl
InChIKey: IWHKEAOARZJLDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 392.36, ALogP 4.97, HBA 4, HBD 0, PSA 19.37, QED 0.63
Compound (SMILES): COC(=O)Cc1ccc(OCc2oc(-c3cccc(OC)c3)nc2C)cc1
InChIKey: GFUKCIXVOZBJQK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at CMV-fused ERalpha-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 367.4, ALogP 3.95, HBA 6, HBD 0, PSA 70.79, QED 0.59
Compound (SMILES): Cn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: RQYDQAPLARKISN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 498.52, ALogP 3.41, HBA 10, HBD 3, PSA 136.77, QED 0.32
Compound (SMILES): CCc1cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIKey: UQLHGTDYVJSPSF-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 462.62, ALogP 4.54, HBA 7, HBD 1, PSA 75.42, QED 0.4
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCCCCN)c1
InChIKey: DKUAXKVDMIDYOC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human MT2 receptor expressed in rat NIH/3T3 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.44, ALogP 2.16, HBA 4, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): C=C1/C(=C\C=C(/CCCCCCC)c2cccc(CCCCCC(C)(C)O)c2)C[C@@H](O)C[C@@H]1O
InChIKey: PPRIVUKJJGEEPY-LAWCRIGYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human MCF7 cells assessed as increase in transcription of CYP24A1 gene after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.72, ALogP 7.3, HBA 3, HBD 3, PSA 60.69, QED 0.25
Compound (SMILES): C=CC(=O)Nc1ccc2ncn(-c3cncc(NC(C)(C)C)n3)c2c1
InChIKey: SAQBDSHDLGIYON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Time-dependent inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in sf21 cells using biotinylated peptide substrate after 1 hr by DELFIA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.4, ALogP 3.15, HBA 6, HBD 2, PSA 84.73, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CC[C@H](NS(C)(=O)=O)CC2)nc(N2CCOCC2)n1
InChIKey: GDCHJMMCVLIZFC-SHTZXODSSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.61, ALogP 2.27, HBA 11, HBD 2, PSA 136.39, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WGSFESORDBSYKY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.44, ALogP 4.35, HBA 4, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): C[N+](C)(C)c1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIKey: XSNCGGUSKZWUFC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 309.43, ALogP 3.87, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2
InChIKey: SQFSLIMBUOSGCZ-BEFHDJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 861.07, ALogP 8.99, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): C[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC3CCCC3)nc2N1C1CCCC1
InChIKey: HTPNGOWITIWAHM-HXUWFJFHSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 561.73, ALogP 4.48, HBA 8, HBD 2, PSA 102.93, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(Cn3cc(COc4ccc(/C=C/C(=O)NO)cc4OC)nn3)c2c1
InChIKey: RFBNEOPIDVFHNJ-XBXARRHUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.47, ALogP 2.92, HBA 8, HBD 3, PSA 123.52, QED 0.2
Compound (SMILES): CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21
InChIKey: FOHJPPOWZXGQDX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.63, ALogP 4.87, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1F)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: WFHKRSAPXYZZQM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.42, ALogP 4.61, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCNCC1
InChIKey: XBOIHCUWWMWMIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 504.59, ALogP 4.31, HBA 8, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccc3ccccc3c1)CC2
InChIKey: OSPYHSMJASUWOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](O4)[C@@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIKey: NGFFVZQXSRKHBM-YPAWHYETSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.43, ALogP 5.3, HBA 5, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-RIEGTJTDSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(OC)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: USGFHVSYPWSGEG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.55, ALogP 3.53, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5ccc(C)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: VOYLXDWNTDEMMJ-ULBMYSQZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Ala20 to Asp707 residues) expressed in CHO cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KFVNPLSZKCTJMO-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB E129A mutant expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.26, ALogP 6.68, HBA 3, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1
InChIKey: HPSNXSAYALRMQW-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of NanoLuc tagged CBP bromodomain (unknown origin) expressed in HEK293 cells harboring Halo-tagged histone H3.3 by NanoBRET assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.39, ALogP 3.45, HBA 4, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: LTMRFYOAVRNGOL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells using [3H]AEA as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 279.38, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: AKBIFIJQRGIDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 385.23, ALogP 2.37, HBA 5, HBD 2, PSA 107.08, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 497.65, ALogP 6.6, HBA 5, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH 7.3, 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-mono-or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at rt for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 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 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(C)C1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: SMJQHCKLPYGUNB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK1 (1 to 477 residues) expressed in baculovirus expression system using biotin-STK substrate-2 as substrate preincubated for 5 mins followed by ATP addition after 2 hrs by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIKey: VRWRLXQGMJQOAT-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: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 424.46, ALogP 6.11, HBA 6, HBD 1, PSA 89.97, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: MIVWUIQZCQTJER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting temperature after 1 hr by CETSA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495, ALogP 3.83, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): Cc1ccccc1CNC(=O)c1sc(C)c2c1C[C@H]1[C@@H]2C1(C)C
InChIKey: ZBHRBCQKQTUZAR-RDJZCZTQSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.48, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: ZTHQDSYJEPZECE-DDAUYOFQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 527.68, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
InChIKey: HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from recombinant human 5-HT6 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIKey: GDQOEEGYQOGYPN-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 421.5, ALogP 2.36, HBA 6, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1
InChIKey: FSZQGXXDUQSWMB-XWJZKXARSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.17, ALogP 5.52, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GNRMZIZVRFJSOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human PI3Kgamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 586.62, ALogP 2.94, HBA 9, HBD 2, PSA 127.16, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)NCCO
InChIKey: DYIIIMYTCWNUID-AHAZDQFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1
InChIKey: DQONCKCGJOYBOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 0.86, HBA 5, HBD 1, PSA 78.68, QED 0.88
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccccc2)CO1
InChIKey: BUDLPOJDPXTXBI-VHRBIJSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 262.38, ALogP 2.37, HBA 4, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3c(F)cccc3o2)c(N2CCCCCC2)nc1N
InChIKey: ITMHCPYYAUUUAC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using chromogenic H-D-Ile-L-Pro-L-Arg-p-nitoraniline as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.44, ALogP 2.61, HBA 7, HBD 4, PSA 147.15, QED 0.38
Compound (SMILES): CC1(C)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CJCOTNMGGCNQIS-YSLHKSLUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 825.93, ALogP -1.61, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3cc[nH]c3)c12
InChIKey: MDVLHEHJZJGBJV-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: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.39, ALogP 4.39, HBA 5, HBD 2, PSA 92.62, QED 0.5
Compound (SMILES): O=C(O)COC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CC[C@H]21
InChIKey: NZKYOJJKTYMTRO-CBQOVEMMSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 504.46, ALogP 4.75, HBA 5, HBD 1, PSA 96.38, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nnc(C)c(C)c3c2N)cc1F
InChIKey: VFNHDIWHQGVWLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.41, ALogP 2.97, HBA 6, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1
InChIKey: MYEOSEFRVAPSCL-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.15, ALogP 2.07, HBA 3, HBD 4, PSA 99.59, QED 0.7
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1OC
InChIKey: HCDQNNHFLOPNLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin) using PIP2 as substrate by ELISA
Measurement: IC50 = 9412 nM (pChEMBL 5.03000020980835)
Descriptors: MW 487.94, ALogP 5, HBA 7, HBD 2, PSA 106.1, QED 0.38
Compound (SMILES): S=c1ccc2ccccc2[se]1
InChIKey: KEUOBOGJFYLPFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 225.17
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCF)C5)ncc3F)cc2n1C(C)C
InChIKey: GZAGBRPFBCDRDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 481.53, ALogP 5.13, HBA 7, HBD 1, PSA 71.76, QED 0.41
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CC(C)(C)C6)n3)nc2)CC1
InChIKey: WURCEOZSLIZNTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 518.62, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): CNc1ccc2c(c1)[C@@H](NCCOc1cc(F)ccc1F)CCS2(=O)=O.Cl
InChIKey: ZBQKMYZRBNKIGW-NTISSMGPSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1A-adrenoreceptor expressed in CHOK1 cell membranes after 60 mins by TopCount liquid scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.43, ALogP 2.89, HBA 5, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3ccc(F)cc3)CC1)C2
InChIKey: LWGRHUWDGXJMLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.49, ALogP 2.54, HBA 4, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OCc4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: QMEBYZXYUDTQFQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 477.52, ALogP 3.37, HBA 8, HBD 3, PSA 131.36, QED 0.25
Compound (SMILES): CCCCn1cc(-c2cc(C(=O)OC)[nH]n2)c2ccccc21
InChIKey: UXBNVGVJBKZNRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 3.62, HBA 4, HBD 1, PSA 59.91, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(=O)n(C)c2)c1)c1ccccc1
InChIKey: ZQFNDBISEYQVRR-LOSJGSFVSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): CC1(C)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: KXCTVHIJPZQMDC-AGEXMYHWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 890.02, ALogP -0.07, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: CMCUYOUITXXJIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 374.48, ALogP 4.6, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIKey: XUSGHUMBOMVJHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human 5-HT1A receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.73, ALogP 2.42, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: ZHLSGVQIUSXPCO-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 (unknown origin) using isocitrate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 591.57, ALogP 4.52, HBA 5, HBD 1, PSA 106.4, QED 0.42
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: SDTSNZJWXCVNMT-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: YUSHRJINPQIDME-XGQIDOAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cell microsomal fractions assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleoyl-CoA by thin-layer chromatography
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 782.06, ALogP 4.12, HBA 8, HBD 2, PSA 152.33, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1
InChIKey: ANQACEDPVGMTLU-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.5, ALogP 2.12, HBA 9, HBD 2, PSA 122.39, QED 0.67
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: AEJAASHJMVPJIN-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIKey: VLUFVWDZAMAWPX-GASCZTMLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.51, ALogP 1.96, HBA 9, HBD 1, PSA 97, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: AJXAXQOBZWUUQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.6, ALogP 4.42, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC
InChIKey: TXTSSGLLPOYFAL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 325.33, ALogP 1.63, HBA 8, HBD 1, PSA 105.15, QED 0.78
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUGUMRHDSHYMFZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 36.83 nM (pChEMBL 7.429999828338623)
Descriptors: MW 643.57, ALogP 4.96, HBA 6, HBD 0, PSA 108.9, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1NCCCCO
InChIKey: XMIDMHMHZMEFOR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.6, ALogP 5.57, HBA 5, HBD 4, PSA 99.02, QED 0.27
Compound (SMILES): Cn1c(=O)oc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: IIXYZDSTCZPGGD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 398.37, ALogP 2.84, HBA 6, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: BPTUCHARDQHTEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR del19/T790M/C797S mutant assessed as enzyme remaining activity using poly-Glu-Tyr peptide substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radiometric kinase assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 353.39, ALogP 3.88, HBA 6, HBD 2, PSA 94.72, QED 0.58
Compound (SMILES): Cc1ccc(Cn2c(N3CCC[C@@H](N)C3)cc(=O)n3nccc23)cc1
InChIKey: GLVVVJACSINNNS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using A-P-7-amido-4-trifluoromethylcoumarin as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.43, ALogP 1.78, HBA 6, HBD 1, PSA 68.56, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: IYOXWDFUZFTDBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from serotonin 5-HT2C receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.03, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
InChIKey: PCIJWPBOCDNTJF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant wildtype IDH1 (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using DL-isocitrste as substrate assessed as DL-isocitrate conversion to 2OG incubated for 60 mins in presence of NADPH by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 4.6, HBA 5, HBD 1, PSA 55.87, QED 0.69
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: VMMRDFLDWHFNOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.66, ALogP 5.43, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): COc1cc2c(cc1-n1cnc3cnc(-c4ccnc5[nH]ccc45)cc31)CNC2
InChIKey: NTRDTMDMDUVYSM-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.43, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIKey: UMTGGSUJFBSXQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 3.29, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)n1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: RWZRYOLADSIKMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 550.6, ALogP 4.93, HBA 10, HBD 3, PSA 147.67, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of p110beta/85alpha (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIKey: QMBNJYWQCVMNRJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.51, ALogP 6.74, HBA 5, HBD 4, PSA 97.99, QED 0.21
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LAOZJXLKWOJSFL-PSVUFWHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 933.14, ALogP 8.74, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): CCc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(OC)cc(OC)c3)cc1)=C2c1ccc(O)cc1
InChIKey: DNQBSWPNWVXVDO-MDZDMXLPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 610.73, ALogP 7, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCNc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZVRXQJVIPWKPHC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.36, ALogP 3.76, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3cnccc3c2)cc1F
InChIKey: HHJSDZBCZVKEOD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Antagonist activity at recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in channel current at -50 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.53, ALogP 3.23, HBA 9, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1
InChIKey: FHCLHVTWAQSXDU-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: In Vitro Assay GPR40 Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1× L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format. EC50 values were calculated using Prism (GraphPad) software.
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.62, ALogP 6.63, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CFIJGRZCZVNJQK-RUICNEGMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of full length FLAG-tagged KDM4A (unknown origin) expressed in human HeLa cells assessed as increase in H3K9me3 levels after 24 hrs by DAPI staining based immunofluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1615.94
Compound (SMILES): CCN1CCc2ccc(-n3cc(C(=O)N4CCC(F)CC4)c4cc(OC)c(OC)cc4c3=O)cc21
InChIKey: PVYLOQBASUWIBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of LPA-induced cAMP accumulation preincubated for 30 mins followed by Eu-cAMP tracer addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 479.55, ALogP 3.96, HBA 6, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(c1ccccn1)c1ccc(CS(C)(=O)=O)cc1-2
InChIKey: LJLJARSDBHJRGG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 bromodomain 1 to 2 (G73 to A560 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 420.49, ALogP 3.12, HBA 6, HBD 1, PSA 88.06, QED 0.55
Compound (SMILES): N[C@H](Cc1cc(-c2cc(O)ccc2O)c(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XSAWTCPSWFHFII-LLVKDONJSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(Q) receptor flop isoform by TopCount method
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 352.73, ALogP 2.28, HBA 6, HBD 4, PSA 146.92, QED 0.37
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)n1
InChIKey: QZQYYIFCMYVDJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4