lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCC(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)CC1
InChIKey: BSKWMRLURFYVGO-FRQCXROJSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.49, ALogP 2.77, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2OC)n1
InChIKey: GRHVRPBYYMIFQA-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HepG2 cells assessed as increase in acetylated-histone H3 level after 48 hrs by Western blot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.58, ALogP 5.56, HBA 5, HBD 3, PSA 107.55, QED 0.19
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: VQWRERKTQFNERF-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 458.59, ALogP 6, HBA 6, HBD 1, PSA 66.3, QED 0.51
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCCN4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)cc2)cc1
InChIKey: CMXCTSVJVGPBHP-PIILDUFLSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 884.89
Compound (SMILES): Clc1ccc2c(-n3cc(CCCCN4CCN(c5c6c(nc7ccccc57)CCCC6)CC4)nn3)ccnc2c1
InChIKey: INGXJEFOCXISLZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by DTNB reagent based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 552.13, ALogP 6.04, HBA 7, HBD 0, PSA 62.97, QED 0.23
Compound (SMILES): Cc1nnc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1
InChIKey: NDVMZPHNWJYELF-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.5, ALogP 0.74, HBA 9, HBD 1, PSA 115.95, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2cccnc2)c1
InChIKey: PXCCUUDXLVUZQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 296.29, ALogP 1.94, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): CN(C)CCOCCn1cnc(-c2cc(C(=O)O)ccn2)c1
InChIKey: CGBVLABAVLQTCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 304.35, ALogP 1.22, HBA 6, HBD 1, PSA 80.48, QED 0.74
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C(C)C)cn23)CC1
InChIKey: FJBQPIYGCVOXGG-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 446.38, ALogP 4.49, HBA 5, HBD 0, PSA 53.74, QED 0.59
Compound (SMILES): NC(=O)c1ccc(NC2CCCCC2)nc1
InChIKey: DGZXVZSOZVPFDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 219.29, ALogP 1.93, HBA 3, HBD 2, PSA 68.01, QED 0.82
Compound (SMILES): O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: AASHBESHEYQDGF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 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 515.06, ALogP 5.39, HBA 5, HBD 0, PSA 50.08, QED 0.36
Compound (SMILES): c1cn(-c2ccc(-c3ccc(-c4nnn[nH]4)cc3)nc2)cn1
InChIKey: UFXOLUKKSOCVJI-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 289.3, ALogP 2.11, HBA 6, HBD 1, PSA 85.17, QED 0.62
Compound (SMILES): CNc1ncc(-c2cncc(O[C@H](C)c3c(Cl)ccc(F)c3Cl)c2)cn1
InChIKey: JUDVEJXSICOCSW-SNVBAGLBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 11940 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.25, ALogP 5.17, HBA 5, HBD 1, PSA 59.93, QED 0.61
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: LLHVPOZSDLIOSU-LVHFVNTRSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 739.37, ALogP -4.21, HBA 20, HBD 9, PSA 362.44, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1C
InChIKey: OMBXBKGUDIMNQL-JXMROGBWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.49, ALogP 3.78, HBA 6, HBD 1, PSA 88.85, QED 0.45
Compound (SMILES): CCCCCCCCC/C(=N\O)c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: JRZBQZFHWJOUKS-XTQSDGFTSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 355.48, ALogP 6.08, HBA 4, HBD 3, PSA 73.05, QED 0.21
Compound (SMILES): c1csc(-c2ncnc3c2cnn3CCN2CCCCC2)n1
InChIKey: JUAXCSCTDXSQIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 314.42, ALogP 2.44, HBA 7, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): FC(F)(F)c1ccc(-c2cc3nc(-c4ccco4)c(-c4ccco4)nc3cc2Br)cc1
InChIKey: IYQYGDYCEUCOEI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 485.26, ALogP 7.6, HBA 4, HBD 0, PSA 52.06, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: MBJYTRIMYYTXRQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.92, ALogP 2.86, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cc(F)ccc2F)S1
InChIKey: HTUOJNKYAKWWTR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 299.3, ALogP 1.97, HBA 4, HBD 1, PSA 61.77, QED 0.86
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)NS(C)(=O)=O)cnc2N2C3CCC2CN(C)C3)cn1
InChIKey: RSCJTJIKINXWDW-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 638.7, ALogP 3.4, HBA 10, HBD 3, PSA 149.52, QED 0.35
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(Cl)cc21
InChIKey: MAHBEANQJZMPIZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 274.7, ALogP 3.75, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N2C(=O)C(c3cccnc3OC)(N3CCN(c4cccnc4)C(=O)C3)c3cc(Cl)ccc32)c(OC)c1
InChIKey: VYJLAQLXECJYRU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 650.11, ALogP 3.48, HBA 10, HBD 0, PSA 131.47, QED 0.28
Compound (SMILES): Cc1cc(Cn2c(=O)n(CC#N)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: BNDJJMWZULZDLP-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.5, ALogP 0.61, HBA 9, HBD 1, PSA 131.78, QED 0.59
Compound (SMILES): CCCc1nn(C2CCOC2)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: GSPBFTXGSHGZCB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.44, ALogP 2.64, HBA 10, HBD 2, PSA 158.69, QED 0.51
Compound (SMILES): O=C(N1CCC=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FKQUPBBZHZMZAO-RUZDIDTESA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.52, ALogP 5.45, HBA 4, HBD 0, PSA 51.02, QED 0.41
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4cccc(C#N)c4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: SZWJFTRWJXUMIB-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 510.6, ALogP 3.22, HBA 8, HBD 1, PSA 117.04, QED 0.43
Compound (SMILES): CC1c2c(-c3ccc(O)cc3)c(-c3ccccc3C#N)nn2CC1(C)C
InChIKey: UFJPMGDCRVLIOC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5194 nM (pChEMBL 5.28000020980835)
Descriptors: MW 343.43, ALogP 4.94, HBA 4, HBD 1, PSA 61.84, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: WHJJKFVXZNZHBQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expressed in Escherichia coli Rosetta2 (DE3) using SRPK2 as substrate after 13 hrs in presence of NAD+
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 229.24, ALogP 2.28, HBA 3, HBD 2, PSA 72.55, QED 0.85
Compound (SMILES): CC(C)(C#N)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: WVGBTQYOCXBJCI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.37, ALogP 4.82, HBA 8, HBD 2, PSA 112.3, QED 0.51
Compound (SMILES): Nc1nc2oc3ccc(C4=CCOCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: RIFIXUUVXCZMHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 2, PSA 115.65, QED 0.69
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1cccc(Cl)c1
InChIKey: BFEVOYLOFOVQGZ-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 = 1003 nM (pChEMBL 6)
Descriptors: MW 428.94, ALogP 4.28, HBA 4, HBD 1, PSA 62.54, QED 0.5
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(Cl)c2)c2nc(-c3ccco3)nn12
InChIKey: DJRSOIJPBWJXST-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.8, ALogP 3.44, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): FC(F)(F)COc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: YYJSZDMWQQRLIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 414.39, ALogP 3.91, HBA 6, HBD 1, PSA 81.51, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)N[C@@H](C)c4ccc(-c5cnccn5)c(Cl)c4Cl)CC3)C2)ncn1
InChIKey: YSWNYLRSBAWRNO-SMSORMJASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 628.61, ALogP 7.07, HBA 6, HBD 1, PSA 87.14, QED 0.25
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccc(Br)cc3)nn2)n1-c1ccc(Br)cc1
InChIKey: JGPCBCWPYVLROD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 569.28, ALogP 5.78, HBA 7, HBD 0, PSA 65.6, QED 0.2
Compound (SMILES): Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 254.21, ALogP 4.2, HBA 2, HBD 1, PSA 29.46, QED 0.87
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC12CC2
InChIKey: QHTCBKSTMRXBEA-JOCHJYFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 474.61, ALogP 2.83, HBA 6, HBD 3, PSA 103.59, QED 0.48
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cc(C#N)ccn3)cc2)cc1
InChIKey: OACVLQCPGWVPLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.59, ALogP 3.84, HBA 6, HBD 2, PSA 129.02, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc(C#N)cc4)c3)coc2c1
InChIKey: FKPDPKCAEVVAMM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.46, ALogP 4.94, HBA 7, HBD 0, PSA 90.92, QED 0.4
Compound (SMILES): O=C1CCc2cc(CCCN3CCC(c4noc5cc(F)ccc45)CC3)cc3c2N1CC3
InChIKey: VMAHGGSWNXWLAH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 433.53, ALogP 4.61, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1
InChIKey: TZPVKYRYMPBIAR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.46, ALogP 4.1, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CC(=O)CC(=O)/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: VMVYAMRQMQOCDN-WDZFZDKYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 39920 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.68, ALogP 2.22, HBA 3, HBD 1, PSA 63.24, QED 0.67
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1nc2c(s1)CC(NC(=O)Nc1cccc(C(=O)O)c1)CC2
InChIKey: APOOVXXMHMKACB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 495.52, ALogP 3.86, HBA 6, HBD 6, PSA 169.75, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(C(=O)CO)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: LBPMZEBBXUOHMJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 506.99, ALogP 3.81, HBA 8, HBD 2, PSA 107.62, QED 0.41
Compound (SMILES): COc1cc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)ccc1Cl
InChIKey: WDNVDHFDAHTYMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 343.77, ALogP 3.51, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CNC(=O)O[C@H](C#N)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1
InChIKey: OPSPMNMIFLWDAJ-MCNSAMFCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.54, ALogP 1.11, HBA 8, HBD 4, PSA 175.45, QED 0.35
Compound (SMILES): Cc1ccc(OCC2CC2)c(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)c1
InChIKey: CLOYPTYRSHJGFE-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 363.42, ALogP 3.94, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(Br)cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: WFZPVBVDEJQBDT-SJIPCVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current at -80 holding potential after 100 to 200 secs by whole cell automated patch-clamp electrophysiology assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 662.65, ALogP 7.67, HBA 7, HBD 0, PSA 62.32, QED 0.15
Compound (SMILES): CO[C@H](C)[C@H]1C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC(C)C)C(=O)N(C)[C@H](CO)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N1C
InChIKey: OGGFEDPKWSSYLC-QSEXLLMGSA-N
Target: Guanine nucleotide-binding protein G(o) subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P59215
Assay: Inhibition of recombinant rat Gi coupled mGlu2 receptor expressed in CHO cells assessed as suppression of L-glutamate-induced decrease in cAMP level pretreated for 1 hr followed by L-glutamate/forskolin addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 944.09, ALogP -2, HBA 16, HBD 6, PSA 305.92, QED 0.09
Compound (SMILES): CCNc1nc(OCc2ccccc2)c2nn[nH]c2n1
InChIKey: HLDNSBKUGVPALZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.3, ALogP 1.76, HBA 6, HBD 2, PSA 88.61, QED 0.73
Compound (SMILES): N#Cc1cnc(Nc2ccccc2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: WANZFSILBGGFDI-HQXCZDPFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.49, ALogP 3.66, HBA 6, HBD 3, PSA 99.65, QED 0.74
Compound (SMILES): CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](OC(=O)CCCCCCCCCCC(C)C)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O
InChIKey: KKRVPASDNIOSCS-JBYXADMUSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of Aquifex aeolicus MraY expressed in Escherichia coli C41(DE3) using Park's nucleotide as substrate pretreated for 30 mins followed by substrate addition measured up to 2 mins by fluorescence assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1156.34
Compound (SMILES): CN(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: LMYWODFJWTXJTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.29, ALogP 1.69, HBA 6, HBD 2, PSA 109.66, QED 0.69
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2cc(-c3csc(NCC4CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: MOYKCMIBCCBBDA-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK9/Cyclin K (unknown origin) using PDKtide as substrate incubated at 37 degreeC for 1 hr followed by incubation at room temperature for 5 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 464.04, ALogP 4.56, HBA 7, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1
InChIKey: XRACSVMFYBESAS-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 568.63, ALogP 5.26, HBA 8, HBD 2, PSA 99.17, QED 0.34
Compound (SMILES): CCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: ODEVPZPMRYGTNH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.38, ALogP 2.59, HBA 8, HBD 3, PSA 160.32, QED 0.5
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccc(F)cc1
InChIKey: QBQJOKDPVOGLCP-BENRWUELSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.29, ALogP 1.81, HBA 5, HBD 0, PSA 70.4, QED 0.47
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2nc(NC(=O)c3cc(C#N)ccn3)ncc21
InChIKey: RTZPCYAPJYRDML-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.54, ALogP 3.38, HBA 7, HBD 1, PSA 116.8, QED 0.64
Compound (SMILES): Cc1ccc(OCCCC(=O)Nc2nc(C)c(C)s2)cc1
InChIKey: WWTMJGISOQCDSL-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of H4K5/8/12/16-Ac-biotin binding to human ATAD2 by Alpha screen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 304.42, ALogP 3.87, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(C#Cc3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: PIPBCHIHVSLXPX-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.56, ALogP 3.19, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): CC1(C)CCSc2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIKey: KCVLWXWWPCUVTQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.6, ALogP 5.15, HBA 5, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(Cl)cc1)=NC2
InChIKey: LFYIRPFVXYEFDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged BRD4 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by biotinylated acetyl-histone addition and measured after 30 mins by AlphaScreen method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 400.87, ALogP 4.36, HBA 6, HBD 1, PSA 81.98, QED 0.54
Compound (SMILES): CC(C)CNc1nc(NCC(C)C)nc(-c2cccc(N)n2)n1
InChIKey: KXBSNIIOMINIBQ-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 315.43, ALogP 2.65, HBA 7, HBD 3, PSA 101.64, QED 0.72
Compound (SMILES): CC1(c2ccc(F)cc2)NC(=O)N(CC(O)CN2CCN(C(=O)c3ccccc3)CC2)C1=O
InChIKey: IQEKWTUDUCNREQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 10080 nM (pChEMBL 5)
Descriptors: MW 454.5, ALogP 1.41, HBA 5, HBD 2, PSA 93.19, QED 0.64
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1cccc2ccccc12
InChIKey: OLPVZIYWLXNKKO-SRZZPIQSSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.3, ALogP 5.47, HBA 2, HBD 2, PSA 36.42, QED 0.36
Compound (SMILES): CCc1cn2c(nc1=O)O[C@H](COc1ccc(-c3cccc(C)c3C)cc1)C2
InChIKey: IWDQSVVSBRIEPZ-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of recombinant rat Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)N2CCCCC2)CC12CC2
InChIKey: NBYARQVBEYSQNL-HNNXBMFYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.51, ALogP 1.59, HBA 5, HBD 1, PSA 85.43, QED 0.86
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3c(OCC(=O)O)cccc23)cc1
InChIKey: RJPFNFVEQIIUBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki = 581.8 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.47, ALogP 3.77, HBA 6, HBD 1, PSA 86.99, QED 0.56
Compound (SMILES): Nc1oc2cnccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: FDHMWPBLNOXXSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 311.24, ALogP 4.31, HBA 4, HBD 2, PSA 64.08, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CC=CC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ABHGQJQISKJOJR-QWGZUQTQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 685.82, ALogP -0.2, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)NC1CCCC1
InChIKey: WNBLTGRWTVJCPS-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.47, ALogP 5.24, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4noc(C)n4)c3)cc12
InChIKey: ABBUCGSOWHKESE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 610.57, ALogP 5.99, HBA 8, HBD 3, PSA 135.18, QED 0.18
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
InChIKey: NFRWKKADFHPMOZ-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2927 nM (pChEMBL 5.53000020980835)
Descriptors: MW 420.45, ALogP 2.32, HBA 7, HBD 0, PSA 126.9, QED 0.52
Compound (SMILES): Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: MXEGCVIDOQGULP-DAFODLJHSA-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 using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433, ALogP 5.29, HBA 4, HBD 0, PSA 24.3, QED 0.47
Compound (SMILES): CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@@H]3C=C(C)C[C@H](c4ccc(O)cc4O)[C@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O
InChIKey: APPXYONGBIXGRO-QPFJYYDMSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 692.72, ALogP 7.33, HBA 11, HBD 8, PSA 209.12, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Br)cc(OCCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: ODDAJRQAOICOFN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 28650 nM (pChEMBL 4.539999961853027)
Descriptors: MW 598.51, ALogP 6.66, HBA 8, HBD 2, PSA 106.85, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1
InChIKey: QECSHZAJHGHAOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of recombinant mouse GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.59, ALogP 4.58, HBA 4, HBD 2, PSA 92.34, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(C#N)cc1)CC2
InChIKey: UWDDPDDBHFLUEH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.49, ALogP 3.14, HBA 5, HBD 1, PSA 74.59, QED 0.7
Compound (SMILES): O=C1/C(=C/c2cccc(F)c2)NS(=O)(=O)c2ccccc21
InChIKey: FPHHVKFLDQGYQN-LCYFTJDESA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 303.31, ALogP 2.34, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NCC3CC3)nc(-c3cccc(Cl)n3)n2)ccn1
InChIKey: ZMPPKTRRHWZFFR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 421.81, ALogP 4.57, HBA 7, HBD 2, PSA 88.51, QED 0.56
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)CC1
InChIKey: NLQNKPGWBWMKPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 448.57, ALogP 2.4, HBA 6, HBD 2, PSA 94.8, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C)nn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: MKZLVNIZKIFRHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-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 293.33, ALogP 3.25, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC(C)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: KOFLOAZHNCWEPH-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 353.37, ALogP 3.75, HBA 5, HBD 4, PSA 102.93, QED 0.42
Compound (SMILES): CCCN(C(=O)Nc1cccc(C(=O)O)c1)C1CCc2nc(NCc3ccc(C(=O)O)cc3)sc2C1
InChIKey: ICENTEJZHZWQML-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant full length human His-tagged CK2alpha1 expressed in baculovirus expression system using ser/thr-11 peptide as substrate measured after 1 hr by Z'-Lyte assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 508.6, ALogP 4.95, HBA 6, HBD 4, PSA 131.86, QED 0.32
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCN(c3ccc(CO[C@H]4CO[C@](Cn5ccnc5)(c5ccc(Cl)cc5Cl)OC4)cc3)CC2)c1
InChIKey: NRZQPMDZXRLQAF-UKPNQBOSSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 668.6, ALogP 5.06, HBA 9, HBD 0, PSA 109.92, QED 0.24
Compound (SMILES): C=C(CCC=C(C)C)C(O)Cc1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)C(C)CC)C2=O)c(O)c(C(=O)C(C)C)c1O
InChIKey: AXWBBSIHTKEQAG-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-NPB as substrate pretreated for 15 mins followed by substrate addition measured after 15 mins by spectrophometric method
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 598.73, ALogP 6.24, HBA 9, HBD 6, PSA 172.59, QED 0.09
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cn1
InChIKey: LBFMRUAZAOXJQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 419.44, ALogP 1.66, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)nc3ccccc23)CC1
InChIKey: MHTYILHLQONBEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 360.89, ALogP 4.56, HBA 4, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): N#Cc1nccc2c(Nc3ccc(F)c(F)c3)c(N)oc12
InChIKey: NDEQJXJZENDREJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 286.24, ALogP 3.3, HBA 5, HBD 2, PSA 87.87, QED 0.75
Compound (SMILES): COCC(C)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: LUBVUPNBKHPQTK-RRKGBCIJSA-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 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.42, ALogP 3.61, HBA 7, HBD 2, PSA 84.85, QED 0.71
Compound (SMILES): CCC(C)Oc1ccc(-c2cn3c(n2)CCC3)cc1
InChIKey: BDPHPPKMHJHHFF-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki > 125000 nM (pChEMBL 3.9030001163482666)
Descriptors: MW 256.35, ALogP 3.67, HBA 3, HBD 0, PSA 27.05, QED 0.83
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: LODWOBAYUQRWKD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 706.75, ALogP 6.28, HBA 10, HBD 1, PSA 111.05, QED 0.16
Compound (SMILES): CCCC(NC(=O)/C(C#N)=C/c1ccc2cccnc2n1)c1ccccc1
InChIKey: JXRQVCRRGBZHRU-NBVRZTHBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of N-terminal His6-Smt3-fusion tagged human Usp9x catalytic domain (1553 to 1960 residues) expressed in Escherichia coli pre- incubated for 30 mins before Ub-AMC substrate addition by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 4.19, HBA 4, HBD 1, PSA 78.67, QED 0.53
Compound (SMILES): CC1(C)CC(Cc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
InChIKey: SJIRMWMHWILMPD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 391.52, ALogP 4.34, HBA 5, HBD 3, PSA 86.72, QED 0.62