lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - 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 = 1714.75 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000209b HRH3
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 12.74 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of human kappa opioid receptor
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 by discoverX kinome scan assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOT1L using oligo-nucleosome/[3H]-SAM as substrate preincubated for 30 mins followed by substrate addition measured after 120 mins by Morrison plot analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O
InChIKey: CTKOBEGVTXMWHC-ALCCZGGFSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.24, ALogP 0.75, HBA 3, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): NC(=O)c1cccc(NC(=O)C2=C(C(=O)O)CCC2)c1
InChIKey: FDQXEDMRIBACLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 274.28, ALogP 1.29, HBA 3, HBD 3, PSA 109.49, QED 0.77
Compound (SMILES): CC1=C(C)C(=O)N(c2cccc(C(N)=O)c2)C1=O
InChIKey: DWVKVUXOQWIDLK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 244.25, ALogP 1, HBA 3, HBD 1, PSA 80.47, QED 0.79
Compound (SMILES): CNC(=O)/C=C/C(=O)Nc1cccc(C(N)=O)c1
InChIKey: FYQRBLGGKLIYRQ-AATRIKPKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 247.25, ALogP 0.03, HBA 3, HBD 3, PSA 101.29, QED 0.65
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC2)c1
InChIKey: DDKHNAWVXVRNGN-SREVYHEPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 287.32, ALogP 0.9, HBA 3, HBD 2, PSA 92.5, QED 0.81
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: KXULAXICDCSUDZ-WAYWQWQTSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed as inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 248.24, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): O=C1Cc2cc(Cc3ccccc3)ccc2C(=O)N1O
InChIKey: ZJCFPVKFAYBDGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C(F)(F)F)cc3)ccc2C(=O)N1O
InChIKey: UBHLPWPNFMBLAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.28, ALogP 3.21, HBA 3, HBD 1, PSA 57.61, QED 0.68
Compound (SMILES): O=C1Cc2cc(Cc3ccc(C4CC4)cc3)ccc2C(=O)N1O
InChIKey: QWDXFBWNQGYOAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 307.35, ALogP 3.07, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain activity assessed as reduction in reduction in DNA 3' end directed cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.O=C1Cc2cc(Cc3ccc(-c4ccncc4)cc3)ccc2C(=O)N1O
InChIKey: VRJSVVMRORQALQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addition
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 344.37, ALogP 3.25, HBA 4, HBD 1, PSA 70.5, QED 0.58
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: VBEDZGFOGYYFAA-VAKQMTRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 427.47, ALogP 0.43, HBA 12, HBD 3, PSA 148.92, QED 0.52
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: UQOODWFWVKWKPZ-TXWJGDGWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.91, ALogP 1.08, HBA 12, HBD 3, PSA 148.92, QED 0.47
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OZWIQLJRUYENLH-BHETVNITSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.4, ALogP -0.63, HBA 13, HBD 3, PSA 158.15, QED 0.5
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CCCO5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HAPGDXOGTRCUFO-GEVFMYGYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 437.85, ALogP 0.03, HBA 13, HBD 3, PSA 158.15, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human recombinant adenosine A2B receptor transfected in CHO cells assessed as induction of adenylyl cyclase activity
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: HLHAFTISHRHDPF-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.29, ALogP 2.01, HBA 12, HBD 3, PSA 148.92, QED 0.35
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccccc5I)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SXSHOTNATXYYEG-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 583.78, ALogP 1.69, HBA 12, HBD 3, PSA 148.92, QED 0.23
Compound (SMILES): Cc1c(F)cncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: MQHYBBKWHVWRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhbition Assay: Compounds of the Examples 1 to 3 were assayed for V79-Human-CYP11B2 and V79-Human-CYP11B1 by modifying the protocol described in J. Steroid Biochem. Mol. Biol. 81; 173-179 (2002). V79MZh11B1 and V79MZh11B2 cells (8x105 cells/well) were grown on 24-well culture plates until confluence. Before testing, the DMEM culture medium was removed and 450 ul of fresh DMEM containing the inhibitor was added to each well. After a preincubation step of 60 min at 37° C., the reaction was started by the addition of 50 ul of DMEM in which the substrate deoxycorticosterone (containing 0.15 uCi of [1,2-3H]-deoxycorticosterone in ethanol, final test concentration 100 nM) was dissolved. Incubation times were 25 min for V79MZh11B1 and 50 min for V79MZh11B2 cells at 37° C., respectively. The enzyme reactions were stopped by extracting the supernatant with ethyl acetate. Samples were centrifuged (10.000 g, 5 min) and the solvent was pipetted into fresh cups. After evaporation of the solvent, the steroids were redissolved in 40 ul of methanol (50:50, v/v) and analyzed by HPLC. Detection and quantification of the steroids were performed using a radioflow detector.
Measurement: IC50 = 1424 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.32, ALogP 3.32, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in LPS/IFN-gamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP induction measured after 30 mins by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: QTOFVYOMOKYCEQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP® assay (Molecular Devices, Sunnyvale, Calif., U.S.A.). Compounds were dissolved in 100% dimethylsulfoxide (DMSO). At the day of the experiment, the compound stock was diluted in 3.16 fold steps in 100% DMSO, to obtain a 10-point dilution series, followed by further dilution in IMAP reaction buffer, which consists of 10 mM Tris-HCl, pH 7.5, 10 mM MgCl2, 0.01% Tween-20, 0.1% NaN3 and 1 mM freshly prepared dithiothreitol. Compound solution was mixed with an equal volume of full-length TTK enzyme in IMAP reaction buffer. After pre-incubation of 1 hour in the dark at room temperature, fluorescein-labeled MBP-derived substrate peptide (Molecular Devices) was added and ATP to start the reaction. Final enzyme concentration was 3.9 nM, final substrate concentration 50 nM, and final ATP concentration was 5 μM. The reaction was allowed to proceed for 2 hours at room temperature in the dark. The reaction was stopped by quenching with IMAP progressive binding solution according to the protocol of the manufacturer (Molecular Devices). Fluorescein polarization was measured on an Envision multimode reader (Perkin Elmer, Waltham, Mass., USA). Dose-response curves were fitted to a four-parameter logarithmic equation in XLfit 5 (ID Business Solutions, Ltd., Guildford, U.K.).
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 349.44, ALogP 3.36, HBA 5, HBD 2, PSA 71.32, QED 0.72
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - 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 = 1951.86 nM (pChEMBL 5.710000038146973)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000209b SLC6A2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 12.99 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 F317I mutant by discoverX kinome scan assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIKey: KXULAXICDCSUDZ-WAYWQWQTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyltransferase activity incubated for 15 mins using biotin-NAD+ by chemiluminescence detection based assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 248.24, ALogP 0.45, HBA 4, HBD 2, PSA 98.49, QED 0.6
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using [3H]TTP and poly(rA)-oligo(dT)16 substrate incubated for 20 mins by liquid scintillation spectrometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: MAIBBTQWLYABNH-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 333.31, ALogP -1.59, HBA 12, HBD 3, PSA 162.91, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: XLNLUOHNKKMJIG-QRIDJOKKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 347.34, ALogP -1.13, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PCCBWJONNFIZJH-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 7.69 nM (pChEMBL 8.109999656677246)
Descriptors: MW 381.78, ALogP -0.48, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IRRXNCFETDOCCQ-AEISUSGSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 407.82, ALogP 0.05, HBA 12, HBD 3, PSA 148.92, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: SLEKQRJDUVSCPY-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human recombinant adenosine A3 receptor transfected in CHO cells assessed as reversal of NECA-induced inhibition of forskolin-induced adenylyl cyclase activity
Measurement: EC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 461.85, ALogP 1.36, HBA 12, HBD 3, PSA 148.92, QED 0.4
Compound (SMILES): O=C1NC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
InChIKey: NTIPPLUXKZVJHM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in LPS-primed mouse J774.A1 cells assessed as inhibition of ATP-induced IL-1beta release after 30 mins by ELISA
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 687.1, ALogP 5.44, HBA 7, HBD 1, PSA 125.98, QED 0.2
Compound (SMILES): COc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccc2oc3ccccc3c2c1
InChIKey: WPUHSUHTXPVKAB-RBUKOAKNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: In Vitro Assay: Intracellular Calcium Measurements : In Vitro Assay: Intracellular Calcium Measurements:Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (Ham F-12 with L-Glutamine) containing 300 g/ml G418, 100 U/ml penicillin, 100 g/ml streptomycin and 10% heat inactivated fetal calf serum (FCS). The cells are seeded at 20,000 cells/well into 384-well black clear bottom sterile plates (Greiner). The seeded plates are incubated overnight at 37° C. in 5% CO2. Human orexin-A as an agonist is prepared as 1 mM stock solution in MeOH:water (1:1), diluted in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES for use in the assay at a final concentration of 3 nM.Antagonists are prepared as 10 mM stock solution in DMSO, then diluted in 384-well plates using DMSO followed by a transfer of the dilutions into in HBSS containing 0.1% bovine serum albumin (BSA), NaHCO3: 0.375 g/l and 20 mM HEPES. On the day of the assay, 50 μl of staining buffer (HBSS containing 1% FCS, 20 mM HEPES, NaHCO3: 0.375 g/l, 5 mM probenecid (Sigma) and 3 M of the fluorescent calcium indicator fluo-4 AM (1 mM stock solution in DMSO, containing 10% pluronic) is added to each well. The 384-well cell-plates are incubated for 50 min at 37° C. in 5% CO2 followed by equilibration at RT for 30 min before measurement.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.43, ALogP 4.57, HBA 4, HBD 1, PSA 62.91, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
InChIKey: WQAGVQVBDHOHRD-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of PAK mediated recombinant LIMK2 phosphorylation (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 3.96, HBA 4, HBD 3, PSA 94.14, QED 0.48
Compound (SMILES): Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIKey: GOHCTCOGYKAJLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 7972.4 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.78, ALogP 4.84, HBA 4, HBD 0, PSA 39.94, QED 0.46
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000209b SIGMAR1
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Enzyme Assay: The assays were all performed in a buffer consisting of 20 mM bicine (pH=7.6), 0.5 mM DTT, 0.005% BSG and 0.002% Tween20, prepared on the day of use. Compounds in 100% DMSO (1 uL) were spotted into polypropylene 384-well V-bottom plates (Greiner) using a Platemate 2x3 outfitted with a 384-channel pipet head (Thermo). DMSO (1 uL) was added to columns 11, 12, 23, 24, rows A-H for the maximum signal control, and SAH, a known product and inhibitor of PRC2 (1 uL) was added to columns 11, 12, 23, 24, rows I-P for the minimum signal control, A cocktail (40 uL) containing the wild-type PRC2 enzyme and H3K27me0 peptide or any of the Y641 mutant enzymes and H3K27me2 peptide was added by Multidrop Combi (Thermo). The compounds were allowed to incubate with PRC2 for 30 min at 25 C., then a cocktail (10 uL) containing a mixture of non-radioactive and 3H-SAM was added to initiate the reaction (final volume=51 uL).
Measurement: IC50 = 11.07 nM (pChEMBL 7.960000038146973)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 F317L mutant by discoverX kinome scan assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O
InChIKey: PSTMPEQPXUWBFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 301.73, ALogP 2.84, HBA 3, HBD 1, PSA 57.61, QED 0.69
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccccc4)cc3)ccc2C(=O)N1O
InChIKey: FMWWGWLFONHVSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.38, ALogP 3.86, HBA 3, HBD 1, PSA 57.61, QED 0.58
Compound (SMILES): O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4)cc3)ccc2C(=O)N1O
InChIKey: NIHIMJQUTAHBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.37, ALogP 4, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): N#Cc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: LDZDWFHYMVVXGU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.39, ALogP 3.73, HBA 4, HBD 1, PSA 81.4, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: WFHYZGGDTNGHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.41, ALogP 3.87, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: SNIUCNZTNKUGJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 421.47, ALogP 3.26, HBA 5, HBD 1, PSA 91.75, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIKey: GUEVYQFBVKIPJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H domain activity assessed as reduction in internal cleavage using HTS-1 RNA/DNA duplex substrate by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.46, ALogP 2.51, HBA 5, HBD 2, PSA 117.77, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: KCFSAWYFAYDKQD-QMWPFBOUSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.76, ALogP -0.94, HBA 12, HBD 3, PSA 162.91, QED 0.49
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: DEVAFUMPTPLYOY-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor transfected in CHO cells
Measurement: Ki = 0.682 nM (pChEMBL 9.170000076293945)
Descriptors: MW 373.38, ALogP -0.6, HBA 12, HBD 3, PSA 148.92, QED 0.53