lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: WNGDCEKCMKAXBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 347.38, ALogP 3.25, HBA 6, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3)nc21
InChIKey: OWTUZFHMSVAQSQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.83, ALogP 3.91, HBA 6, HBD 3, PSA 104.4, QED 0.5
Compound (SMILES): Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 361.41, ALogP 3.26, HBA 7, HBD 2, PSA 93.54, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21
InChIKey: SIMOEFIOKHUVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 431.83, ALogP 4.84, HBA 6, HBD 3, PSA 104.4, QED 0.43
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of primary, secondary and tertiary amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. In the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OVUOVSPMCJKBJA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from cloned rat GluK2(V,C,R)A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from cloned rat GluK2(V,C,R)A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from cloned rat GluK2(V,C,R)A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-CQSZACIVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Antagonist activity against recombinant rat GluA2(Q)i expressed in xenopus oocytes assessed as inhibition of L-glutamate-induced intracellular calcium levels by two electrode voltage clamp method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced twitches
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at DOR in CD1 mouse vas deferens assessed as reduction in DPDPE-induced inhibition of EFS-evoked contractions incubated for 60 mins
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human Mer using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2C2CCCC2)CC1)c1cccc(F)c1
InChIKey: RSWWPJYGMGBREQ-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 cells after 1 hr
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 446.59, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2cccc(F)c2)C3)c1
InChIKey: BTZVGHPJECWTNY-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 cells after 1 hr
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCCN2C3CCC2CC(NS(=O)(=O)c2ccc(F)cc2)C3)c1
InChIKey: DZLVUHJQAQTQCL-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 cells after 1 hr
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 446.59, ALogP 4.3, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1CC2CCC(C1)N2CCOc1cccc(-c2ccccc2)c1)c1cccc(Cl)c1
InChIKey: FARUXTURXOFRQS-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 cells after 1 hr
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.06, ALogP 5.36, HBA 4, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIKey: GFEBTUQSIHJLIH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated ligand from CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human PBRM1 bromodomain 5 (S645 to D766 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 isoform long bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of Halo-tagged histone H4 from Nluc-BRD9 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant KOR expressed in CHO cells assessed as calcium mobilization by Fluo-4 AM based fluorescence analysis
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]-S1P from human S1P5 receptor expressed on CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to carbonic anhydrase 1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccnc2)n[nH]1
InChIKey: UMHAIDYPJKYSES-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cnccn2)n[nH]1
InChIKey: GYWQCXUVPDWXRB-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.41, ALogP 2.09, HBA 5, HBD 3, PSA 83.56, QED 0.51
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4ccccc34)nc(-c3cn[nH]c3)nc21
InChIKey: WNGDCEKCMKAXBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant autophosphorylation in human H1975 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.38, ALogP 3.25, HBA 6, HBD 3, PSA 104.4, QED 0.53
Compound (SMILES): Cn1nccc1-c1nc(Nc2n[nH]c3ccccc23)c2c(n1)C(C)(C)OC2
InChIKey: HMWMAHXTIWOHMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant autophosphorylation in human H1975 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.41, ALogP 3.26, HBA 7, HBD 2, PSA 93.54, QED 0.58
Compound (SMILES): CC1(C)OCc2c(Nc3n[nH]c4c(Cl)cccc34)nc(-c3cn[nH]c3C(F)F)nc21
InChIKey: SIMOEFIOKHUVBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R mutant autophosphorylation in human H1975 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.83, ALogP 4.84, HBA 6, HBD 3, PSA 104.4, QED 0.43
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Biological Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of primary, secondary and tertiary amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. In the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): Brc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(Br)cc2)cc1
InChIKey: OVUOVSPMCJKBJA-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of biotinylated histone H4 peptide binding to His-tagged human p300 HAT domain (1195 to 1673 residues) assessed as reduction in alpha signal incubated for 1 hr by amplified luminescent proximity homogeneous assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 503.24, ALogP 5.71, HBA 4, HBD 1, PSA 47.04, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cc1
InChIKey: JQPWKVGXPWCDEE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 228.9 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.5, ALogP 4.97, HBA 4, HBD 1, PSA 57.94, QED 0.68
Compound (SMILES): COc1cc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)ccc1F
InChIKey: SKEAGJWUKCNICJ-LSDHHAIUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction of diclofenac metabolism after 8 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.47, ALogP 0.29, HBA 11, HBD 2, PSA 146.4, QED 0.47
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from cloned rat GluK3A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from cloned rat GluK3A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): N[C@@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from cloned rat GluK3A receptor expressed in sf9 cells incubated for 1 to 2 hrs by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): N[C@H](Cc1cccc(-c2cccc(O)c2)c1)C(=O)O
InChIKey: KLQKIRKWYATAMF-CQSZACIVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from GluA2 LBD (unknown origin) incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 257.29, ALogP 2.01, HBA 3, HBD 3, PSA 83.55, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta-opioid receptor in mouse vas deferens assessed as inhibition of DPDPE-induced inhibition of electrically induced twitches
Measurement: Kd = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): CC(=O)SCCCCCCNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIKey: GFEBTUQSIHJLIH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 377.49, ALogP 3.8, HBA 5, HBD 1, PSA 63.99, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54756
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA5 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL assessed as dissociation constant by ITC assay
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human PBRM1 bromodomain 2 (S178 to E291 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of human BRD7 (125 to 254 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of fluorescently labelled histone H3.3 from Nluc-BRD9 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LVBGVSFZIBQZKG-DUQWPARQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]-norBNI from Wistar rat brain membrane KOP
Measurement: Ki = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 777.92, ALogP 1.63, HBA 8, HBD 8, PSA 234.84, QED 0.12
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 16.05 nM (pChEMBL 7.789999961853027)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2ccncc2)n[nH]1
InChIKey: KYZMEJZVXICXQX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cccnc2)n[nH]1
InChIKey: UMHAIDYPJKYSES-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.42, ALogP 2.69, HBA 4, HBD 3, PSA 70.67, QED 0.52
Compound (SMILES): O=C(NCCCCCCS)c1cc(-c2cnccn2)n[nH]1
InChIKey: GYWQCXUVPDWXRB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys(TFA)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.41, ALogP 2.09, HBA 5, HBD 3, PSA 83.56, QED 0.51
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Biological Assay: Human recombinant monoamine oxidase proteins MAO-A and MAO-B were purchased from Sigma Aldrich. MAOs catalyze the oxidative deamination of primary, secondary and tertiary amines. In order to monitor MAO enzymatic activities and/or their inhibition rate by inhibitor(s) of interest, a fluorescence-based (inhibitor)-screening assay was set up. 3-(2-Aminophenyl)-3-oxopropanamine (kynuramine dihydrobromide, Sigma Aldrich), a non fluorescent compound was chosen as a substrate. Kynuramine is a non-specific substrate for both MAO-A and MAO-B activities. While undergoing oxidative deamination by MAO activities, kynuramine is converted into 4-hydroxyquinoline (4-HQ), a resulting fluorescent product.The monoamine oxidase activity was estimated by measuring the conversion of kynuramine into 4-hydroxyquinoline. Assays were conducted in 96-well black plates with clear bottom (Corning) in a final volume of 100 uL. The assay buffer was 100 mM HEPES, pH 7.5. Each experiment was performed in duplicate within the same experiment. Briefly, a fixed amount of MAO (0.25 ug for MAO-A and 0.5 ug for MAO-B) was incubated on ice for 15 minutes in the reaction buffer, in the absence and/or in the presence of at least eight 3-fold serial dilutions each. Clorgyline and Deprenyl (Sigma Aldrich) was used as a control for specific inhibition of MAO-A and MAO-B respectively. After leaving the enzyme(s) interacting with the inhibitor, KM of kynuramine was added to each reaction for MAO-B and MAO-A assay respectively, and the reaction was left for 1 hour at 37° C. In the dark. The oxidative deamination of the substrate was stopped by adding 50 uL of NaOH 2N. The conversion of kynuramine to 4-hydroxyquinoline, was monitored by fluorescence (excitation at 320 nm, emission at 360 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure levels of fluorescence produced in the absence and/or in the presence of inhibitor. The maximum of oxidative deamination activity was obtained by measuring the amount of 4-hydroxyquinoline formed from kynuramine deamination in the absence of inhibitor and corrected for background fluorescence in the absence of MAO enzymes. The IC50 values of each inhibitor were calculated with GraphPad Prism Software.
Measurement: IC50 = 35370 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Antagonist activity against recombinant rat GluA2(Q)i expressed in xenopus oocytes assessed as inhibition of L-glutamate-induced intracellular calcium levels by two electrode voltage clamp method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta-opioid receptor in mouse vas deferens
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human IGF1R using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UF33
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA6 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human CREBBP bromodomain expressed in Escherichia coli BL21 (DE3)-RIL
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity to PXR (unknown origin) by Lanthascreen TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of human ATAD2A (981 to 1108 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of Halo-tagged histone H4 from Nluc-BRD7 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: HKDCGILVWMDWEN-REZTVBANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.11, ALogP 3.32, HBA 4, HBD 2, PSA 92.75, QED 0.73
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of at least eight 3-fold serial dilutions of the respective test compound (e.g., from 0 to 75 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in duplicate. After leaving the enzyme interacting with the inhibitor, KM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 30 minutes at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex® Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 5 extra minutes at room temperature in the dark. A 1 μM H2O2 solution was used as a control of the kit efficiency. The conversion of the Ampiex® Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure level of H2O2 produced in the absence and/or in the presence of inhibitor.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(Cl)c(-c2cncc(O)c2)c1)C(=O)O
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from GluA2 LBD (unknown origin) incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 327.17, ALogP 2.72, HBA 4, HBD 3, PSA 96.44, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-RRPNLBNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vas deferens
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human PDGFR-alpha using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15375
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA7 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by ITC assay
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: UEMQPCYDWCSVCU-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Inhibition of human ATAD2B (955 to 1082 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.43, ALogP 2.53, HBA 6, HBD 1, PSA 101.19, QED 0.75
Compound (SMILES): Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of fluorescently labelled histone H3.3 from Nluc-BRD7 (unknown origin) expressed in HEK293 cells by NanoBRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 516.06, ALogP 4.31, HBA 5, HBD 1, PSA 88.48, QED 0.53
Compound (SMILES): CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1
InChIKey: WCDFXVWDGHHCSI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to S1PR3 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 550.63, ALogP 6.79, HBA 5, HBD 3, PSA 108.33, QED 0.27
Compound (SMILES): c1ccc([C@H]2C[C@@H]2NCC2CCNCC2)cc1
InChIKey: MCZRLRYBKZHKLE-CABCVRRESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of at least eight 3-fold serial dilutions of the respective test compound (e.g., from 0 to 75 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in duplicate. After leaving the enzyme interacting with the inhibitor, KM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 30 minutes at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex® Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 5 extra minutes at room temperature in the dark. A 1 μM H2O2 solution was used as a control of the kit efficiency. The conversion of the Ampiex® Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan). Arbitrary units were used to measure level of H2O2 produced in the absence and/or in the presence of inhibitor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 230.35, ALogP 2.13, HBA 2, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
InChIKey: VGNUFLUEYYNYCK-POCHDABASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from MOR in HEK293 cells
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2ccc(F)cc2)cc1)NO
InChIKey: NODIYCZWVUUEMT-HTZRGULJSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 352.41, ALogP 3.64, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1
InChIKey: YFPYQMFBXQUNHH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant human PDGFR-beta using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.48, ALogP 2.63, HBA 10, HBD 1, PSA 108.34, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
InChIKey: ZCCPLJOKGAACRT-UHFFFAOYSA-N
Target: Ephrin type-A receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P29322
Assay: Inhibition of Nano Luc-fused full length C-terminal EPHA8 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 503.49, ALogP 5.75, HBA 7, HBD 2, PSA 97.62, QED 0.32
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)C(=O)N3)CCC2
InChIKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 3.02, HBA 5, HBD 3, PSA 82.7, QED 0.64
Compound (SMILES): O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 2.45, HBA 5, HBD 1, PSA 56.67, QED 0.69