lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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(CC(=O)O)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: RDTCMFBCOBFOGW-IIQVFVSRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 4050.51
Compound (SMILES): CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1ccccc1OCC(=O)O
InChIKey: QOZQWDYXMBAUNZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Binding affinity to FABP4 (unknown origin) by microscale thermophoresis analysis
Measurement: Kd = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 474.56, ALogP 6.9, HBA 4, HBD 1, PSA 64.35, QED 0.27
Compound (SMILES): O=C(OCC1CCOCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC2CCOCC2)[C@H]1c1ccccc1
InChIKey: OXQRKBRWFWOYIB-PCYFZWJMSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of ANS from recombinant human N-terminal His-tagged FABP7 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.61, ALogP 4.74, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): O=c1cc(Cc2cccc(-c3cccc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: GUNGFBXSCWXWKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.31, ALogP 3.05, HBA 4, HBD 2, PSA 75.09, QED 0.7
Compound (SMILES): Nc1oc2c(-c3ccncc3)nccc2c1Nc1cc(F)cc(F)c1
InChIKey: CIMJQNRQKRVJNM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 338.32, ALogP 4.49, HBA 5, HBD 2, PSA 76.97, QED 0.58
Compound (SMILES): Cc1ccc(C2=Nc3c(n[nH]c3C)Nc3nc(N4CCCCC4)ncc32)cc1
InChIKey: MPSOTLJRIZYQCG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) using STK S2 as substrate after 40 mins by HTRF assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.46, ALogP 4.03, HBA 6, HBD 2, PSA 82.09, QED 0.55
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: GGWONWDLXWAMAR-ZBJSNUHESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex red reagent based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.55, ALogP 5.63, HBA 4, HBD 0, PSA 38.77, QED 0.36
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1cccc(Cl)c1
InChIKey: WHDIGPINEOYMPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.74, ALogP 3.5, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: ZXRTUAYDQBCOPH-UWSKWSKGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 439.53, ALogP 3.96, HBA 5, HBD 0, PSA 66.65, QED 0.5
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccsc2)cc1
InChIKey: HNJPWFZNUDBUJY-SYZQJQIISA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 477.63, ALogP 5.45, HBA 5, HBD 1, PSA 59, QED 0.42
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)cc1Cl
InChIKey: JHUVNOIUTLYUSM-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 345.19, ALogP 3.57, HBA 5, HBD 1, PSA 72.28, QED 0.62
Compound (SMILES): CC(=O)N1CCN(c2ccc(/C=C/c3cc(O)cc(-n4ccnc4)c3)cc2)CC1
InChIKey: VRGRKVWUFVAKCS-NSCUHMNNSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 388.47, ALogP 3.42, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2C(C)(C)Oc2ccc(C(F)(F)F)cc24)C3=O)cn1
InChIKey: LHTSLMHEFKNOOX-PXDATVDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by QPatch automated patch-clamp method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 498.51, ALogP 3.95, HBA 6, HBD 0, PSA 69.36, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: KYGSCLFHNXEJAW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 378.8, ALogP 1.07, HBA 5, HBD 3, PSA 130.72, QED 0.69
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CC4(C3)CC(F)(F)C4)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: MBSONQUQQPPYRL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 504.45, ALogP 5.93, HBA 6, HBD 2, PSA 75.62, QED 0.49
Compound (SMILES): Cc1[nH]nc(NC(=O)c2ccccn2)c1-c1ccc(Cl)c(Cl)c1
InChIKey: HBJKUJXDSAMGCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged NIK (M1 to P947 residues) expressed in Sf9 insect cells using AKDVDQGSLCTSFVGTLQY peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.21, ALogP 4.34, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: JPNQHVNWBFPNHI-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.82, ALogP 4.37, HBA 6, HBD 3, PSA 106.07, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(=O)N[C@H](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](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ROSXYSDJZUJAFR-QCETVNLESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 2250.6
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)Nc3ccccc3N)n2)c1
InChIKey: CMFSOZAEQZHYJF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 437.57, ALogP 4.89, HBA 6, HBD 4, PSA 123.13, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: HJCRKYCQHOQKKS-LLVKDONJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.4, ALogP 5.01, HBA 8, HBD 2, PSA 112.3, QED 0.46
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccncc2)C(C)C(C)(C)C3)n1
InChIKey: ILAAKUYADOQGQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse ABL expressed in Sf9 insect cells using GGEAIYAAPFKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 332.45, ALogP 4.71, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: XMGOEKPLSRLAAL-UCROKIRRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P16278
Assay: Chaperone activity at beta-galactosidase p.H281Y mutant in Zurich2 fibroblasts derived from GM1-gangliosidosis patient assessed as increase in enzyme activity using 4-methylumbelliferyl beta-D-galactopyranoside as substrate preincubated for 2 days followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: ED50 = 10000 nM (pChEMBL 5)
Descriptors: MW 161.2, ALogP -1.69, HBA 4, HBD 4, PSA 72.72, QED 0.37
Compound (SMILES): Cn1nccc1S(=O)(=O)N[C@@H]1C[C@H](NC#N)c2cc(-c3ncnc4[nH]ccc34)ccc21
InChIKey: CEVCDPUMVLQLEJ-DLBZAZTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 using KAIETDKEYYTVKD-NH2 as substrate in presence of 1 mM ATP concentration by coupled PK/LDH assay
Measurement: IC50 > 7646 nM (pChEMBL 5.117000102996826)
Descriptors: MW 434.49, ALogP 1.89, HBA 8, HBD 3, PSA 141.38, QED 0.32
Compound (SMILES): C=C(C)c1ccc2c(=O)c3cc(C(=O)O)c(N)nc3oc2c1
InChIKey: XQUAKFCOMISRTF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.28, ALogP 2.65, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): CC(C)/C=C/c1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O
InChIKey: YVWWLJFWZOKLLA-ZZXKWVIFSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human N-terminal His-tagged 12-LOX expressed in Escherichia coli(Rosetta) by rhodamine 123 dye-based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 310.35, ALogP 4.89, HBA 4, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XSDZPPRQLIZLDG-IYARVYRRSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MEC1 cells assessed as decrease in RNA polymerase 2 phosphorylation at Ser 2 residues in CTD domain after 2 hrs by immunoblotting analysis
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 505.09, ALogP 4.55, HBA 9, HBD 3, PSA 104.12, QED 0.4
Compound (SMILES): COc1cccc(-c2nc3ccccn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: OPEBNCNKTDGSBT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.51, ALogP 3.45, HBA 5, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(-c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: XXYKRCSYXPGUHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-fused RXRgamma expressed in HEK293T cells after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: EC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.44, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(F)c(F)c3)CC2)cc(C(C)(C)C)c1O
InChIKey: PIAQBVLTUJMIOG-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate incubated for 15 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 512.69, ALogP 6.7, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CC1CC(C(=O)Nc2nc3ccc(Br)cc3s2)CC(C)(C)C1
InChIKey: WQYBWHRVRJWCOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.34, ALogP 5.46, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc2c(=O)n(C3CCCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: NBODSYUTGVDXCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 405.5, ALogP 5.33, HBA 5, HBD 1, PSA 69.14, QED 0.47
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC)C(=O)N23)s1
InChIKey: PYRZRKTWNHDCON-VQIMIIECSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PDE2A (2 to 941 residues) expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-AMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.49, ALogP 4.09, HBA 3, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): CN(C)CCn1c(=O)n(C)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZTCBWQMJJZDTPV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 1 hr by Alexofluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 380.47, ALogP 0.09, HBA 7, HBD 1, PSA 93.41, QED 0.77
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccnc(C)c3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: ZLSVWMNWYLPEOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH and Luciferin BE 50
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 660.16, ALogP 3.91, HBA 11, HBD 0, PSA 141.85, QED 0.25
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CCC2)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: QRUHEHZWGDXEOE-RULNCXCMSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.32, ALogP -2.29, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: LRJCIDHTWFKTMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused RORA LBD (unknown origin) expressed in mouse neuro2A cells assessed as inhibition of transcriptional activity after 20 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.59, ALogP 4.98, HBA 5, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](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](CNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: MRPABPZGFWKLOQ-AUBJFONBSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]-PP from human Y4R expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 4022.46
Compound (SMILES): Fc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: LVAJNXRGBCMQAQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P14672
Assay: Inhibition of human GluT4 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3sccc3c2)(c2ccc3sccc3c2)c2ccc3sccc3c2)C1
InChIKey: ULQLXXSPBUOJJP-XNJYKOPJSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 579.81, ALogP 9.02, HBA 5, HBD 1, PSA 40.54, QED 0.15
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC12CC3CC(CC(C3)C1)C2)N1C(=O)CC1c1ccc(OCc2ccccc2)cc1
InChIKey: LYHGAJYPJOIIHJ-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'-FAM-LTFEHYWAQLTS binding to N-terminal domain of recombinant human MDMX after 15 mins by fluorescence polarization assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 638.16, ALogP 7.2, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cc1ccc2sc(N)c(Nc3ccc(F)c(F)c3)c2c1
InChIKey: WHXICMYHONRMES-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 290.34, ALogP 4.81, HBA 3, HBD 2, PSA 38.05, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: SXSOYEBKXCZKDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 218.19, ALogP -0.05, HBA 5, HBD 2, PSA 123.53, QED 0.53
Compound (SMILES): CC(C)COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: UDNZKYWBVTTWJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.85, ALogP 4.23, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): CC(C)C(C)Nc1nc(NC(C)C(C)C)nc(-c2cccc(N)n2)n1
InChIKey: AZFYXQQKGDXNAX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 343.48, ALogP 3.43, HBA 7, HBD 3, PSA 101.64, QED 0.71
Compound (SMILES): Cn1c(N)c(C#N)c2cc(OCc3cccc(N)c3)ccc21
InChIKey: DBDFIKCROZYTSQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of full-length NSD2 (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins in presence of SAM by MTaseGlo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 2.79, HBA 5, HBD 2, PSA 89.99, QED 0.73
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: QHFXDEZFKBQYBR-KNTRCKAVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex red reagent based fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1cc(Oc2nc(O[C@@H](C(=O)O)C(C)(C)C)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIKey: IBHLYVDUKHZEBW-NRFANRHFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 456.49, ALogP 5.46, HBA 5, HBD 2, PSA 94.67, QED 0.49
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(OC(F)(F)F)c1
InChIKey: YCUJCSINODVYLT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 327.24, ALogP 4.19, HBA 5, HBD 2, PSA 73.31, QED 0.71
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3cnccc23)c1
InChIKey: RLGKTZHAYVDANU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in CHOK1 cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 2 hrs by LC/MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 249.27, ALogP 3.13, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): c1ccc2c(c1)CCCC2Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: AHJAGGVQXVXBBG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged JMJD2A (1 to 350 residues) expressed in Escherichia coli using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.42, ALogP 3.25, HBA 6, HBD 1, PSA 85.17, QED 0.61
Compound (SMILES): CC1(C)Cc2c(-c3ccc(O)cc3)c(-c3ccccn3)nn2C1
InChIKey: YVWHLTKZMNJMBT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of mouse ABL expressed in Sf9 insect cells using GGEAIYAAPFKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 3.9, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccccn4)CC3)cc2)cc1
InChIKey: OEUKEIPHPXCMQD-KOEQRZSOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 135.3 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.54, ALogP 2.5, HBA 7, HBD 2, PSA 103.92, QED 0.45
Compound (SMILES): O=C(O)c1ccnc(-n2ccc(CCc3ccccc3)n2)c1
InChIKey: IKDUYJZLUXCOMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 2.75, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: MJCSTFGPNPFINV-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition In Vito Assay: The investigations on the inhibition of the recombinant TASK-1 and TASK-3 channels were carried out using stably transfected CHO cells. Here, the compounds according to the invention were tested with administration of 40 mM of potassium chloride in the presence of a voltage-sensitive dye for high-throughput screening of potassium channel from Molecular Devices FLIPR Application Note: Measuring membrane potential using the FLIPR membrane potential assay kit on Fluorometric Imaging Plate Reader (FLIPR) systems. The activity of the test substances was determined as their ability to inhibit a depolarization induced in the recombinant cells by 40 mM potassium chloride.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.99, ALogP 5.63, HBA 4, HBD 0, PSA 40.85, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: GLVWJJHPBWYCLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserine from serotonin 5-HT2A receptor in rat brain cortex homogenates incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 458.39, ALogP 4.22, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCC3CC(F)(F)C3)cn2)c1
InChIKey: QVDRDNVABMUEIS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 336.34, ALogP 2.28, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC(C)(Cn1cnc(-c2cc(C(=O)O)ccn2)c1)c1ccccc1Cl
InChIKey: WJNMKYLJNLYALB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 4.27, HBA 4, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): CC(C)(C)Nc1nc(Nc2cc(F)cc(C#N)c2)nc(-c2nccc(C(F)(F)F)n2)n1
InChIKey: TWTMGQUEQUWIKR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 432.39, ALogP 4.31, HBA 8, HBD 2, PSA 112.3, QED 0.59
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@@H]4CCC(F)(F)C4)nc(-c4cccc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: FQOVWGJWJAOWBO-CQSZACIVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.45, ALogP 5.25, HBA 8, HBD 2, PSA 112.3, QED 0.44
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
InChIKey: RIAAGYPMCVIWMN-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): Clc1ccc(Cn2cnc(-c3cc(-c4nn[nH]n4)ccn3)c2)cc1
InChIKey: BDSGDBHMKQRXML-UHFFFAOYSA-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 minutes, 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 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.77, ALogP 2.83, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(C(=O)C4CCOCC4)CC3)n2c1
InChIKey: LJWLONBDFLEPIK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 566.51, ALogP 3.75, HBA 7, HBD 1, PSA 96.25, QED 0.49
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: JIDWKTJXOGCVKX-RIEVBORMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold after 1 hr by DELFIA
Measurement: IC50 = 215.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 556.6, ALogP 1.27, HBA 5, HBD 5, PSA 148.07, QED 0.28
Compound (SMILES): Cn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: JMBGPAGLZBKRJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: FBXL10 Assay: The ability of test compounds to inhibit the activity of FBXL10 was determined in 384-well plate format under the following reaction conditions: 0.3 nM FBXL10, 30 nM H3K36me2-biotin labeled peptide (Anaspec cat #64442), 0.2 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, 5 μM ammonium iron(II) sulfate. Reaction product is determined quantitatively by AlphaScreen detection after the addition of detection reagents anti-H3K36me1 antibody, AlphaScreen® Streptavidin-coated Donor beads, and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA to final 10 μg/ml beads.The assay reaction was initiated by the following: 3 μl of the mixture of 90 nM H3K36me2-biotin labeled peptide and 0.6 μM alpha-ketoglutaric acid with 3 μl of 11-point serial diluted inhibitor in 3% DMSO are added to each well of 384 well Proxiplate (Perkin Elmer), followed by the addition of 3 μl of 0.9 nM FBXL10 to initiate the reaction. The reaction mixture is incubated at room temperature for 1 hour, and terminated by the addition of 3 μl of appropriate dilution of anti H3K36me1 antibody in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates will then incubated at room temperature for 40 minutes, followed by addition of 3 ul of 50 μg/ml AlphaScreen® Streptavidin-coated Donor beads and AlphaScreen® Protein A Acceptor beads in 50 mM HEPES, pH7.3, 10 mM NaCl, 0.005% Brij35, 5 mM EDTA, 2 mg/ml BSA. Plates will then be read by EnVision Multilabel Reader in AlphaScreen mode after minimum 2 hour incubation at room temperature. The AlphaScreen signal for each well is used to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 226.24, ALogP 1.27, HBA 5, HBD 1, PSA 72.28, QED 0.71
Compound (SMILES): O=C(c1cccc(F)c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HELIDGLLRBYAMT-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 525.03, ALogP 6.42, HBA 4, HBD 0, PSA 40.85, QED 0.27
Compound (SMILES): CC(C)(C)c1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: OTANKDWZNIFZRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected Sf9 cells using H3K9me3-biotin labelled peptide as substrate measured after 30 mins by Lance TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 5.29, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(Cl)c1
InChIKey: USZBVCMQAYSZIT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORbeta ligand binding domain expressed in HEK293T cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.84, ALogP 4.89, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): N#Cc1cc(Nc2nc(NC3CCC(F)(F)CC3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: DWYLFGVHVCAESV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.41, ALogP 4.95, HBA 8, HBD 2, PSA 112.3, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1
InChIKey: OJNVAHCYXGMTQI-LGIRGXTLSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold after 1 hr by DELFIA
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 614.68, ALogP 2.05, HBA 8, HBD 3, PSA 150.46, QED 0.28
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(Cl)n3)n2)C1
InChIKey: GCDKECOSGNFZAP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.82, ALogP 5.34, HBA 7, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): COc1ccc(OCc2cc(C)ccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: NEKARSRXGYDKMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos B cells assessed as reduction in anti-human IgM Fab2 fragment-induced ERK phosphorylation preincubated for 30 mins followed by IgM stimulation for 2 hrs by electro-chemiluminescence assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.48, ALogP 4.33, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): CCCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: MRMRHDZAMISDAM-RFCPQYNYSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated with substrate for 15 mins and measured every min for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.34, ALogP -1.9, HBA 7, HBD 6, PSA 156.55, QED 0.3
Compound (SMILES): O=c1cc(Nc2ccc(-c3ccccc3)cc2)[nH]c(=O)n1O
InChIKey: PCGFBWBCNOYCDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 295.3, ALogP 2.18, HBA 5, HBD 3, PSA 87.12, QED 0.65
Compound (SMILES): O=C(O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1
InChIKey: ZWHRVBXXCAZNDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 4.95, HBA 3, HBD 1, PSA 71.44, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3Cl)c(CN3CCN(O)CC3)n2c1
InChIKey: JIKOIWDLRZSTDC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of human GluT3 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.38, ALogP 3.19, HBA 7, HBD 2, PSA 90.18, QED 0.6
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12
InChIKey: WBDSWBZUQSEKIW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luciferase reporter assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.43, ALogP 4.97, HBA 6, HBD 3, PSA 97.34, QED 0.35
Compound (SMILES): CN(C)C(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1
InChIKey: GNSVWDZOSOPELY-XBTDCMMSSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.06, ALogP 3.83, HBA 7, HBD 0, PSA 72.3, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CCC(N(C)C(=O)N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1
InChIKey: KMPZVRCHAQPPRH-WKRVVKTRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual patch clamp assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 602.61, ALogP 7.37, HBA 4, HBD 1, PSA 61.36, QED 0.31
Compound (SMILES): O=C(O)CC1COc2cc(OCCCOc3ccc(-c4ccccc4)cc3)ccc21
InChIKey: AQCAZJIZBLVBHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human GAL4 fused PPARalpha-LBD expressed in human HepG2 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.46, ALogP 5.15, HBA 4, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): COc1ccccc1CCNC(CO)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: MOZKOBDCBUJCIT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.11, HBA 5, HBD 4, PSA 94.58, QED 0.52
Compound (SMILES): Clc1ccccc1Cn1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: NZRMHFYQBPOOHK-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PHF8 expressed in baculovirus infected Sf9 cells using H3K9mel-biotin labelled peptide as substrate measured after 15 mins by Lance TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)n2)C1
InChIKey: YQBSMRRMOZCNRZ-SCTDSRPQSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 464.57, ALogP 2.42, HBA 7, HBD 3, PSA 112.82, QED 0.54
Compound (SMILES): CC1CCCC1N(CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21)S(C)(=O)=O
InChIKey: GUOVWKGXVUWJQZ-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 4469 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.52, ALogP 3.88, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): CN(C)c1ccc2oc3nc(N)c(-c4nn[nH]n4)cc3c(=O)c2c1
InChIKey: ZVBIBRJWIINCLT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of human IKKepsilon (1 to 655 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.32, ALogP 1.17, HBA 8, HBD 2, PSA 126.82, QED 0.53
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C3(C#N)CC3)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: VVOQXSMDMBLJHJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 470.46, ALogP 3.83, HBA 9, HBD 3, PSA 132.53, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)cc1)c1cccc(Br)c1O
InChIKey: IXVZWQZFLVNMBK-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of refolded rhodanese (unknown origin) preincubated with Escherichia coli GroEL/GroES for 60 mins in absence of compound followed by compound addition by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.37, ALogP 6.17, HBA 5, HBD 2, PSA 62.22, QED 0.38