lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1coc2c1CC[C@@H](C)C2
InChIKey: YGWKXXYGDYYFJU-SSDOTTSWSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as increase in absorbance 379 to 387 nm and decrease in 414 to 420 nm
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 150.22, ALogP 2.71, HBA 1, HBD 0, PSA 13.14, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)c(CN)s2)cc1OC
InChIKey: IXIGNBSHCYBEDA-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human KMO assessed as 3-hydroxykynurenine formation preincubated for 5 mins using 100 uM kynurenine as substrate by LC-MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 450.5, ALogP 3, HBA 9, HBD 2, PSA 146.68, QED 0.39
Compound (SMILES): O=C(O)[C@H]1O[C@@H](OC(=O)[C@H](c2ccccc2Cl)N2CCc3sccc3C2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: TUBQAJBXTWIXFX-CLCCAKIRSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Reversible inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP
Measurement: Ki = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 483.93, ALogP 0.94, HBA 9, HBD 4, PSA 136.76, QED 0.46
Compound (SMILES): Cc1[nH]c2cc(O)ccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: UBAQJMHJQGDBBO-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 349.43, ALogP 3.01, HBA 3, HBD 4, PSA 91.14, QED 0.39
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1C#CC1CC1
InChIKey: KFWMCPHFJZDJRJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES-1 expressed in Sf9 insect cells assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by substrate addition measured after 1 min by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 434.5, ALogP 1.22, HBA 6, HBD 2, PSA 132.63, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1
InChIKey: MLRYWGXYDWMAGZ-RIJOFNGHSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate after 5 to 30 mins by LC-MS/MS analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 785.63, ALogP 4.11, HBA 11, HBD 6, PSA 218.02, QED 0.15
Compound (SMILES): CC(=O)N1CCN([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1O
InChIKey: IMIUKXZVUAUOBR-GFILMBHASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using nifedipine substrate by HPLC-MS/MS method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 632.62, ALogP 5.97, HBA 4, HBD 1, PSA 67.33, QED 0.42
Compound (SMILES): O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCC(O)CC3)cc1-2
InChIKey: HAVFFEMDLROBGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: PARP Enzyme Assay: The PARP enzyme assay is set up on ice in a volume of 100 microliters consisting of 100 mM Tris-HCl (pH 8.0), 1 mM MgCl2, 28 mM KCl, 28 mM NaCl, 0.1 mg/ml of DNase I activated herring sperm DNA (Sigma, Mo.), 3.0 micromolar [3H]nicotinamide adenine dinucleotide (470 mci/mmole), 7 micrograms/ml PARP enzyme, and various concentrations of the compounds to be tested. The reaction is initiated by incubating the mixture at 25° C. After 15 minutes of incubation, the reaction is terminated by adding 500 microliters of ice cold 20% (w/v) trichloroacetic acid. The precipitate formed is transferred onto a glass fiber filter (Packard Unifilter-GF/B) and washed three times with ethanol. After the filter is dried, the radioactivity is determined by scintillation counting.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.39, ALogP 2.65, HBA 5, HBD 2, PSA 78.45, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6)C5)c34)cnn2C)cc1
InChIKey: WDWIMDKOXZZYHH-FQEVSTJZSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of human CYP2B6 bupropion hydroxylase activity
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 456.6, ALogP 3.8, HBA 8, HBD 0, PSA 67.9, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cc(-c2ccncc2)ccc1OC
InChIKey: PPKWGSTVAQFAGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 19.71 nM (pChEMBL 7.710000038146973)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc3c(c(O)c12)OCO3
InChIKey: NUGRQNBDTZWXTP-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAW9
Assay: Substrate inhibition of human recombinant UGT1A8 assessed as IRI-O-5-monoglucuronide formation incubated for 5 mins prior to UDPGA addition measured after 90 mins by Eadie-Hoftsee plot analysis
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.25, ALogP 2.6, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: JXIKYYSIYCILNG-HBWRTXEVSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Time-dependent inhibition of human CES1 assessed as hydrolysis of 4NPA to 4NP preincubated for 30 mins followed by 4NPA addition
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.28, ALogP 1.71, HBA 8, HBD 5, PSA 145.55, QED 0.4
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)N[C@@H](C(N)=O)C(C)C)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: QBDVVYNLLXGUGN-XGTBZJOHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 424.54, ALogP 2.3, HBA 6, HBD 2, PSA 115.71, QED 0.46
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(N)=O)cc1
InChIKey: VOZMMIFGJRFSNT-ZHACJKMWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) expressed in HEK293 cells using [3H]acetylated human histone H4 peptide as substrate by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.44, ALogP 3.31, HBA 2, HBD 3, PSA 70.91, QED 0.46
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1
InChIKey: QPCFTEORHPYSBL-LLVKDONJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant FGFR-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.45, ALogP 3.35, HBA 8, HBD 2, PSA 128.04, QED 0.41
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN
InChIKey: MUXSMSOGTBJZDC-JYRVWZFOSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 342.37, ALogP 1.95, HBA 3, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-WAABAYLZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Mixed type inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry based Dixon plot analysis
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: LIZNIAKSBJKPQC-GDNBJRDFSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of recombinant human His6-tagged AMPK alpha2 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.43, ALogP 2.6, HBA 3, HBD 4, PSA 86.02, QED 0.47
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HBLWMMBFOKSEKW-BHWDSYMASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP-mediated methotrexate transport using inside-out membrane vesicles by LC-MS/MS analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.36, ALogP -0.15, HBA 11, HBD 7, PSA 207.35, QED 0.27
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(=O)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: MBLYZRMZFUWLOZ-ZTIKAOTBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity against VDR-LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of VDR agonist LG190178-induced SRC2-3 coactivator peptide recruitment after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.52, ALogP 4.24, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): O=c1[nH]c(=S)c2[nH]c(=O)[nH]c2[nH]1
InChIKey: SXHQUGJSTGOXMD-UHFFFAOYSA-N
Target: UDP-glucose 6-dehydrogenase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: P0C0F4
Assay: Inhibition of Streptococcus pyogenes UDPGDH expressed in Escherichia coli assessed as inhibitior constant by mesuring UDPGA production after 20 to 120 secs by HPLC analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 184.18, ALogP -0.4, HBA 3, HBD 4, PSA 97.3, QED 0.42
Compound (SMILES): O=C(CCCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZNOLNAPJKOYTHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 357.86, ALogP 5.23, HBA 2, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIKey: DOTGPNHGTYJDEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.4, ALogP 2.22, HBA 8, HBD 3, PSA 134.76, QED 0.52
Compound (SMILES): Cl.NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: HEPUBAGOKRIZEO-PPPUBMIESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-SJORKVTESA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO
InChIKey: MJUVRTYWUMPBTR-MRXNPFEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.5, ALogP 3.4, HBA 7, HBD 4, PSA 113.18, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1
InChIKey: WKDACQVEJIVHMZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 14.02 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.66, ALogP 4.62, HBA 5, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1
InChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in baculosomes containing NADPH reductase by fluorescence based Pan-Vera VividC450 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 2.92, HBA 3, HBD 3, PSA 74.93, QED 0.69
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: RZUOCXOYPYGSKL-GOSISDBHSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.87, ALogP 3.16, HBA 8, HBD 2, PSA 97.86, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1
InChIKey: QDITZBLZQQZVEE-YBEGLDIGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.37, ALogP 3.62, HBA 5, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O
InChIKey: GMDCDXMAFMEDAG-BTJKTKAUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 285.77, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIKey: ZSWMIFNWDQEXDT-ZESJGQACSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 487.44, ALogP 1.2, HBA 9, HBD 2, PSA 143.31, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC[C@@H]1C[C@@H]2CN(C)C[C@@H]2C1
InChIKey: HVXKQKFEHMGHSL-QKDCVEJESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.39, ALogP 5.79, HBA 6, HBD 1, PSA 59.51, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: RUEYEZADQJCKGV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of FIH (unknown origin) by solid-phase extraction coupled to MS based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.44, ALogP 1.26, HBA 5, HBD 2, PSA 124.09, QED 0.68
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(N[C@@H]3CCC[C@H]3O)ncnc21
InChIKey: IZRXENCTXNMAMI-DIJFLQFKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.52, ALogP 1.7, HBA 10, HBD 4, PSA 125.55, QED 0.41
Compound (SMILES): O=C(c1ccc(O)c(F)c1)N(c1ccc(O)cc1)c1ccc(F)cc1
InChIKey: FBCQEUMZZNVQKD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding Assay: The ER binding affinity of the compounds was determined using an in vitro competitive radioligand binding assay was [2,4,6,7-3H(N)]-Estradiol ([3H]E2), a natural high affinity ER ligand, and bacterially expressed GST fusion ER-alpha or ER-beta ligand binding domain (LBD) protein.
Measurement: Ki = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.31, ALogP 4.35, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): Cc1cc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: XJHXZGHPCAKRFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of yeast GAL4 DNA binding domain-tagged mouse PPARalpha expressed in HEK293T cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 437.44, ALogP 4.66, HBA 6, HBD 1, PSA 77.24, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(C3(O)c4ccccc4C(=O)N3c3cc(Cl)ccc3C)ccc2[nH]1
InChIKey: MMNNTJYFHUDSKL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 462.89, ALogP 4.56, HBA 5, HBD 3, PSA 107.55, QED 0.41
Compound (SMILES): Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1
InChIKey: MEDCLNYIYBERKO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 344.55 nM (pChEMBL 6.460000038146973)
Descriptors: MW 240.28, ALogP 2.82, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1
InChIKey: ZMZNWNTZRWXTJU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from PGD2 receptor in human platelet membranes after 2 hrs by micro beta scintillation counting analysis
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 501.56, ALogP 3.1, HBA 8, HBD 1, PSA 122.41, QED 0.47
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.O=C(O)/C=C/C(=O)O
InChIKey: KLRSDBSKUSSCGU-KRQUFFFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin activity after 60 mins by competitive RIA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)c[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: FHCUMDQMBHQXKK-CDIODLITSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 883.02, ALogP 7.73, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CN(C)C(C(=O)Nc1ccc2c(=O)[nH]ccc2c1)c1ccsc1
InChIKey: VDYRZXYYQMMFJW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.41, ALogP 2.83, HBA 4, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21.Cl.Cl
InChIKey: STGQPVQAAFJJFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 480.53, ALogP 0.66, HBA 11, HBD 2, PSA 139.79, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: FYXRSVDHGLUMHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.42, ALogP 4.3, HBA 6, HBD 1, PSA 75.52, QED 0.48
Compound (SMILES): COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1
InChIKey: XLSYZSRXVVCHLS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.64, ALogP 2.42, HBA 8, HBD 3, PSA 115.06, QED 0.31
Compound (SMILES): CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1
InChIKey: ALKJNCZNEOTEMP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R kinase domain (M954 to C1367 residues) tri-phosphorylated enzyme form expressed in baculovirus based expression system using poly-EY peptide incubated for 2 hrs by luciferase-luciferin coupled chemiluminescent assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 437.55, ALogP 3.3, HBA 9, HBD 3, PSA 111.03, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: GYLDXIAOMVERTK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 309.33, ALogP 2.38, HBA 8, HBD 2, PSA 121.67, QED 0.58
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIKey: HSQAARMBHJCUOK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.01, ALogP 4.19, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: RHXHGRAEPCAFML-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.55, ALogP 2.8, HBA 8, HBD 2, PSA 91.21, QED 0.64
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc([C@H]3CC[C@H](c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)c(F)cc2[nH]1)[C@@H](C)OC
InChIKey: VJYSBPDEJWLKKJ-NLIMODCCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1113.2
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: LPFWVDIFUFFKJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR T790M mutant expressed in baculovirus infected Sf21 cells using poly (Glu,Tyr)4:1 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 491.35, ALogP 5.38, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
InChIKey: PMJIHLSCWIDGMD-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 3.26, HBA 5, HBD 0, PSA 44, QED 0.58
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O.[Br-]
InChIKey: MQLXPRBEAHBZTK-SEINRUQRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human recombinant muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 392.52, ALogP 2.35, HBA 6, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1
InChIKey: DEVSOMFAQLZNKR-RJRFIUFISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.31, ALogP 3.39, HBA 7, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1
InChIKey: XCPPIJCBCWUBNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.56, ALogP 4.15, HBA 8, HBD 0, PSA 84.16, QED 0.41
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21
InChIKey: JCINBYQJBYJGDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 in mouse BAF3 cells assessed as reduction in STAT5 phosphorylation incubated for 2 hrs by Western blot method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 432.53, ALogP 3.5, HBA 8, HBD 1, PSA 85.8, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: DCRWIATZWHLIPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competition Binding Assay: For the binding assays, streptavidin-coated magnetic beads were treated with biotinylated affinity ligands for 30 min at room temperature to generate affinity resins. The liganded beads were blocked with excess biotin and washed with blocking buffer (SeaBlock (Pierce), 1% BSA, 0.05% Tween 20, 1 mM DTT) to remove unbound ligand and to reduce non-specific binding. Binding reactions were assembled by combining kinase, liganded affinity beads, and test compounds in 1x binding buffer (20% SeaBlock, 0.17xPBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 100x stocks in DMSO and rapidly diluted into the aqueous environment. DMSO was added to control assays lacking a test compound. Primary screen interactions were performed in polypropylene 384-well plates in a final volume of 34 uL, while Kd determinations were performed in polystyrene 96-well plates in a final volume of 135 uL. The assay plates were incubated at room temperature with shaking for 1 hr, long enough for binding reactions to reach equilibrium, and the affinity beads were washed extensively with wash buffer (1xPBS, 0.05% Tween 20) to remove unbound protein. The beads were then resuspended in elution buffer (1xPBS, 0.05% Tween 20, 2 uM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 min. The kinase concentration in the eluates was measured by quantitative PCR. Each kinase was tested individually against each compound.
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 349.37, ALogP 3.63, HBA 5, HBD 3, PSA 86.72, QED 0.52
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
InChIKey: XCDIRYDKECHIPE-QHEQPUDQSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02643
Assay: Displacement of [125I]JV1-42 from GHRH receptor expressed in human MX1 cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 807.89, ALogP 3.26, HBA 14, HBD 5, PSA 224.45, QED 0.15
Compound (SMILES): CCCCCS(=O)(=O)NC(=O)c1ccc2nc(C)n(Cc3ccc(Cl)cc3Cl)c2c1
InChIKey: UYGZODVVDUIDDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as cell differentiation after 5 days by Hoechst 33342 staining-based assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.41, ALogP 4.95, HBA 5, HBD 1, PSA 81.06, QED 0.47
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N
InChIKey: JCYNMRJCUYVDBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 502.6, ALogP 5.04, HBA 8, HBD 2, PSA 108.47, QED 0.34
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO
InChIKey: QLUYMIVVAYRECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/Cyclin A in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1
InChIKey: QHADVLVFMKEIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human full length AXL by scintillation counting method in presence of 33P-gammaATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 552.54, ALogP 5.75, HBA 7, HBD 2, PSA 106.83, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: HUFOZJXAKZVRNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T790M/L858R (40350) from BPS Bioscience, San Diego, Calif., 1.13xATP (AS001A) and appropriate Tyr-Sox conjugated peptide substrates (KCZ1001) were prepared in 1x kinase reaction buffer consisting of 20 mM Tris, pH 7.5, 5 mM MgCl2, 1 mM EGTA, 5 mM beta-glycerophosphate, 5% glycerol (10x stock, KB002A) and 0.2 mM DTT (DS001A). 5 uL of each enzyme were pre-incubated in a Corning (#3574) 384-well, white, non-binding surface microtiter plate (Corning, N.Y.) for 30 min. at 25C. with a 0.5 Î¼L volume of 50% DMSO and serially diluted compounds prepared in 50% DMSO. Kinase reactions were started with the addition of 45 uL of the ATP/Tyr-Sox peptide substrate mix and monitored every 71 seconds for 60 minutes at lamda ex360/lamda em485 in a Synergy4 plate reader from BioTek (Winooski, Vt.). At the conclusion of each assay, progress curves from each well were examined for linear reaction kinetics and fit statistics (R2, 95% confidence interval, absolute sum of squares). Initial velocity (0 minutes to 30 minutes) from each reaction was determined from the slope of a plot of relative fluorescence units vs time (minutes) and then plotted against inhibitor concentration to estimate IC50 from log [Inhibitor] vs Response, Variable Slope model in GraphPad Prism from GraphPad Software (San Diego, Calif.).
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: AILRADAXUVEEIR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R using KKKSPGEYVNIEFG as substrate and [gamma-33P]ATP measured after 1 hr
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 584.11, ALogP 5.09, HBA 9, HBD 2, PSA 85.86, QED 0.35
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1
InChIKey: ISOCDPQFIXDIMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1
InChIKey: JXSVVZKPEDIRTN-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human phosphorylated FGFR1 L457V/C488A/C584S mutant expressed in baculovirus/insect expression system assessed as reduction in NADH oxidation using poly(E4Y1) as substrate by pyruvate kinase/lactate dehydrogenase coupled assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.51, ALogP 5.31, HBA 6, HBD 3, PSA 100.52, QED 0.31
Compound (SMILES): Cc1nccn1Cc1cc(-c2ccc(F)c(C(F)F)c2)cnn1
InChIKey: BOVUHBFXPNLTKF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.3, ALogP 3.77, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MGGBYMDAPCCKCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 5258 nM (pChEMBL 5.28000020980835)
Descriptors: MW 580.76, ALogP 3.77, HBA 11, HBD 2, PSA 115.82, QED 0.39
Compound (SMILES): CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O
InChIKey: MLSQGNCUYAMAHD-ITNVBOSISA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Binding affinity to Hepatitis C virus genotype 1a NS4B assessed as inhibition constant
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 838.88, ALogP 3.86, HBA 11, HBD 3, PSA 195.22, QED 0.28
Compound (SMILES): O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1
InChIKey: GNNDEPIMDAZHRQ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 510.47, ALogP 5, HBA 5, HBD 3, PSA 109.42, QED 0.37
Compound (SMILES): CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21
InChIKey: RGHYDLZMTYDBDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.3, ALogP 1.09, HBA 6, HBD 2, PSA 102.48, QED 0.73
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: MUGXRYIUWFITCP-PGRDOPGGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: FBKMWOJEPMPVTQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminus IDO1 expressed in Escherichia coli assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 180 mins by UV absorbance based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 438.24, ALogP 0.42, HBA 8, HBD 5, PSA 167.76, QED 0.14
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: OLAHOMJCDNXHFI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 incubated for 45 mins by time-resolved fluorescence kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.56, ALogP 4.18, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(O[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)n[nH]1
InChIKey: SLUHYAXFRJQTGB-KRWDZBQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-2 (unknown origin) pre-incubated with substrate for 10 mins before enzyme addition and measured after 10 mins post enzyme addition using Kemptide substrate by pyruvate kinase and LDH based standard coupled enzyme assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 529.98, ALogP 4.28, HBA 7, HBD 2, PSA 99.27, QED 0.47
Compound (SMILES): COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1
InChIKey: CSGQVNMSRKWUSH-IAGOWNOFSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.44, ALogP 1.38, HBA 8, HBD 3, PSA 100.94, QED 0.63
Compound (SMILES): O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: AQLVRTWKJDTWQQ-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding Assay: The affinities of selected Purine Derivatives for the adenosine A1 receptor were determined by measuring the displacement of specific [3H] 2-chloro-N6-cyclopentyl adenosine binding in CHO cells stably transfected with human recombinant A1 adenosine receptor expressed as Ki (nM).
Measurement: Ki = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.36, ALogP 0.01, HBA 11, HBD 3, PSA 157.69, QED 0.46
Compound (SMILES): Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BJCJYEYYYGBROF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR/Abl M351T mutant (unknown origin) transfected in mouse Ba/F3 cells assessed as inhibition of cell proliferation measured after 72 hrs by CellTiter-Glo luminescent cell viability assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 562.6, ALogP 5, HBA 8, HBD 2, PSA 99.17, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1
InChIKey: MBOMYENWWXQSNW-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s proteasome beta5 site (unknown origin) mediated chymotrypsin-like activity
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 517.13
Compound (SMILES): CC(c1cc(O)c2c(c1)oc(=O)c1ccccc12)N(C)C
InChIKey: GSBAKOQUEJHZRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CC(c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C
InChIKey: LIZYKHYLXJGMFT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C
InChIKey: LIZYKHYLXJGMFT-NSHDSACASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): COc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12
InChIKey: HGARWOYCHHRGRX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55
Compound (SMILES): COc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12
InChIKey: SCSRJMKBYZFLKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Enzyme Assay: The potential of the compounds of the present invention to inhibit acetylcholinesterase and butyrylcholinesterase enzymes were tested according to the method of Ellman et.al. (i.e., Ellman, G. L., Courtney, K. D., Andres, V., and Featherstone, R. M., Biochem. Pharmacol., 1961, 7, 88-95).Human recombinant acetylcholinesterase and human recombinant butyrylcholinesterase were employed. Each reaction mixture contained the enzyme (either ACHE or BCHE) solution, DTNB and sample in Tris HCl buffer solution. The reactions were initiated by the addition of the substrate (either acetylthiocholine iodide or butyrylthiocholine iodide, respectively for ACHE and BCHE enzymes). The enzyme catalyzed formation of the yellow color was measured at 412 nm in terms of the calculation of enzyme activity concomitant to the presence of an inhibitor activity.
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55