lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccccc3)sc2n1
InChIKey: REDHRMQBZHBARB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 363.45, ALogP 3.96, HBA 7, HBD 2, PSA 85.95, QED 0.56
Compound (SMILES): NOCCOCCOCCOCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BWPCKGHHUUVZBJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 635.67, ALogP 0.96, HBA 14, HBD 1, PSA 155.45, QED 0.18
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12)C(F)(F)F
InChIKey: ZDBJECNSNPXCFS-WDSOQIARSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 623.72, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: RLWORZOMJGXPLR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): O=C(O)c1ccc(-c2ccnc(Nc3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: UHSGKZKFUUFRPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.41, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)CC3)c2)cc1
InChIKey: UBISEXDTBVRYHF-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.48, ALogP 4.6, HBA 3, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: REBMHIWSAFBPLI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): Nc1nc(NCCc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: ZWRUQFMXUZVKQY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 347.45, ALogP 3.99, HBA 6, HBD 2, PSA 76.72, QED 0.57
Compound (SMILES): CCCc1cc(F)ccc1[C@H](O)c1ncc[nH]1
InChIKey: IDFPQEHZYBXIFO-LBPRGKRZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: IP-One HTRF Assay: Inositol monophosphate (IP1) production were measured in 1321N1 cells stably expressing human PAR2 using an IP-One HTRF assay kit (Cisbio). 80 nl of compound in 100% DMSO were added in white small-volume 384-well plates using an Echo 555 (Labcyte) and were incubate for 30 min at 37° C. with 4 μl of cells (15,000 cells per well) in stimulation buffer (HBSS with 20 mM HEPES, pH 7.4). IP1 production was initiated by addition of 4 μl of 140 μM SLIGRL-NH2 (SEQ ID NO.: 4) in stimulation buffer supplemented with 100 mM LiCl. After 60 min at 37° C. cells were lysed and IP1 concentrations were detected according to the manufacturers protocol (Cisbio). Data were normalized to IP1 concentrations using a IP1 standard curve according to the manufacturers protocol (Cisbio).
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.27, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.85
Compound (SMILES): C[C@]1(C(=O)O[C@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-LADGPHEKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): Cc1nc2c(N)nc(NCc3cccs3)nc2s1
InChIKey: FAQMPXZLGHDHHK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 2072 nM (pChEMBL 5.679999828338623)
Descriptors: MW 277.38, ALogP 2.65, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: RMZMULPZUXWJGE-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.57, ALogP 3.2, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc(N)nc3)cc(Cl)c2C1=O
InChIKey: SOBMEMRPVOUYEF-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHG7
Assay: Inhibition of PI3Kgamma in mouse RAW264 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 15 mins followed by C5a stimulation measured after 3 mins by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.8, ALogP 3.13, HBA 4, HBD 1, PSA 72.11, QED 0.94
Compound (SMILES): CNCCNC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: MUSGURQXGKSPBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.53, ALogP 2.73, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): C[C@@]1(C(=O)O[C@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-UPVQGACJSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)cc1
InChIKey: JUMAIQZRLXYAQF-LJQANCHMSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.53, ALogP 3.86, HBA 4, HBD 4, PSA 125.14, QED 0.35
Compound (SMILES): Cc1cncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)n1
InChIKey: ZRWWXYPLGSDQJG-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.9, ALogP 3.9, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): COc1ccc(C(/C=C/CN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-PTXOJBNSSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): Nc1nc(NCc2cccs2)nc2sc(-c3cnccn3)nc12
InChIKey: CMLKEDYTLQARSM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.43, ALogP 2.8, HBA 9, HBD 2, PSA 102.5, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCCC3c3ccccc3)c2)cc1
InChIKey: IFAWVZNLAOTEPS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.48, ALogP 4.95, HBA 3, HBD 1, PSA 72.63, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2CCOCC2)cc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: YITXQMHAQVCANR-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.55, ALogP 4.02, HBA 5, HBD 2, PSA 93.47, QED 0.44
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: UAJIBHYIOKBSNN-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 598.71, ALogP -1.04, HBA 8, HBD 9, PSA 247.77, QED 0.06
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: MYHOTBKFKNEQAJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1
InChIKey: FVBMLPSUVONWLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation after 4 to 40 mins in presence of NADPH by LCMS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.6, ALogP 4.94, HBA 6, HBD 0, PSA 49.39, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(N)=O
InChIKey: FTVVUDOEAAUYRK-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 586.67, ALogP -0.9, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): Cc1c(F)cccc1NCc1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: RENMFICGXZWWQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 6607 nM (pChEMBL 5.179999828338623)
Descriptors: MW 466.56, ALogP 2.82, HBA 7, HBD 2, PSA 82.62, QED 0.53
Compound (SMILES): N#CCCc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: PLKGAHIHTTYWEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.43, ALogP 5.13, HBA 5, HBD 1, PSA 83.43, QED 0.55
Compound (SMILES): COc1ccccc1C1OC(c2ccc(S(=O)(=O)NC(C)=O)cc2)=NN1C(C)=O
InChIKey: OQXZZZVBQQXUFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(-c4ccon4)cc3)C2C2CCCCC2)cc1
InChIKey: VVVNQMHFXWAMBD-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at P2X2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.51, ALogP 5.34, HBA 6, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: BWXJXZTVSHIZDT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.43, ALogP 4.12, HBA 5, HBD 2, PSA 90.13, QED 0.69
Compound (SMILES): COc1ccc2c(NC(C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of recombinant C-terminal FLAG tagged human PDE1C expressed in HEK293 cells using 3',5'-[3H]cAMP as substrate
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(N)=O
InChIKey: ILPSPIMQHZJXNK-ZRBLBEILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inhibition of electrically induced contractions
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 603.12, ALogP -0.39, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ccc(C(F)(F)F)nc1
InChIKey: IAFXYBQUVZBTAG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 351.33, ALogP 3.47, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC34CC(C(=O)O)(C3)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: IXZNFUVIMHGHCV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.79, ALogP 5.9, HBA 6, HBD 3, PSA 125.46, QED 0.3
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc([N+](=O)[O-])cc3)O2)cc1
InChIKey: PXPWJULYAIBUJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.41, ALogP 1.66, HBA 8, HBD 1, PSA 148.28, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSCc2ccccc2CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QFLOUMLKTQRCOG-HKITYUSYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]OT from human mammary gland oxytocin receptor expressed in HEK293 cell membrane after 1 hr by scintillation counting method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1096.34
Compound (SMILES): COc1ccccc1Nc1ncc(F)c(-c2ccc(C(N)=O)c(C(C)C)c2)n1
InChIKey: GNUXXWKKCHYOLW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 380.42, ALogP 4.26, HBA 5, HBD 2, PSA 90.13, QED 0.67
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: YCEOZSZHHSXWOQ-QFIPXVFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 550.67, ALogP 3.54, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): Cc1nc2c(N)nc(NCCc3ccccc3)nc2s1
InChIKey: YSKUWASMFFERQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 285.38, ALogP 2.63, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
InChIKey: ZTTPIMYWVRADFY-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 3412 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.49, ALogP 2.5, HBA 7, HBD 3, PSA 99.61, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NC2CCN(c3nccc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIKey: SBNVUFMJQUOIKN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc(Cl)c3c(c2)CN([C@H](C)C2CC2)C3=O)s1
InChIKey: SDQPODDUDFEPDG-SNVBAGLBSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human 6His-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.91, ALogP 4.48, HBA 4, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1
InChIKey: VWPWGCSEEUQWCP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase C116S mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): COc1cccc(C2OC(c3ccc(S(=O)(=O)NC(C)=O)cc3)=NN2C(C)=O)c1
InChIKey: CPEQGTWOIWIAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.44, ALogP 1.76, HBA 7, HBD 1, PSA 114.37, QED 0.79
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(N)ncnc12
InChIKey: YROMDBCZHPOCDZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using CREBtide as substrate after 60 mins by LANCE assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 260.21, ALogP 0.47, HBA 7, HBD 4, PSA 148.49, QED 0.5
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1ncc(C(F)(F)F)cn1
InChIKey: BDILQALLYCHDBI-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.32, ALogP 2.87, HBA 5, HBD 2, PSA 78.35, QED 0.64
Compound (SMILES): C=CC(=O)N1CC[C@@H](Nc2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WBTJOPXRJMWQAC-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 550.67, ALogP 3.86, HBA 10, HBD 3, PSA 114.44, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GZCDNIGGYFEPLV-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.71, ALogP 6.5, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: BSSPFSBICAYDDO-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL17A production
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 646.56, ALogP 4.56, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1cc(-c2ccccc2F)on1
InChIKey: NPLGDPLOUGTYDQ-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.38, ALogP 2.43, HBA 7, HBD 1, PSA 99.25, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCCN)CS(=O)(=O)F
InChIKey: YZEZRWGWUQTWOH-ZJZGAYNASA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.76, ALogP 1.53, HBA 7, HBD 5, PSA 173.48, QED 0.13
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)c1
InChIKey: SOIQVEVFDNZKNF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): CCn1ncc2c1CC[C@@H](Nc1nc3c(-c4ccc(F)cc4C)cccn3n1)C2
InChIKey: OHXQPMCUJTWQJA-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.47, ALogP 4.03, HBA 6, HBD 1, PSA 60.04, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C)CC2)c1)C(F)(F)F
InChIKey: PSFPATVFAWGHAJ-BUKVSMQUSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 591.7, ALogP 6.26, HBA 5, HBD 3, PSA 108.39, QED 0.32
Compound (SMILES): CNC(=O)c1ccccc1Oc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Br
InChIKey: NEXGBSJERNQRSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 phosphorylation at Ser15 residue in HEK293 cells incubated for 1 hr by chemiluminescence based immunoblotting analysis
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.33, ALogP 4.16, HBA 8, HBD 2, PSA 103.83, QED 0.49
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: FJHDZOUCRDBUGM-LEWJYISDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 477.57, ALogP 4, HBA 8, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cc3c(-c4ccc(C(N)=O)cc4)ccnc3[nH]2)cc1
InChIKey: WKCUMDOOJAZCDE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.47, ALogP 3.37, HBA 4, HBD 3, PSA 117.94, QED 0.47
Compound (SMILES): Nc1nc(NCc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: BMOKUKWSLKUAHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 333.42, ALogP 3.95, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): COc1ccc(CC(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: FQIFNDZFJZGLNV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 513.63, ALogP 5.04, HBA 5, HBD 1, PSA 68.23, QED 0.4
Compound (SMILES): O=C(NO)c1ccc2c(c1)CCN(c1nc3ccccc3[nH]1)C2
InChIKey: NFVNMDJMFFYYOD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cnccn3)sc2n1
InChIKey: CWJBGKDKRPFHJM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B adenosine receptor assessed as inhibition of NECA-stimulated cAMP level after 30 mins by Alphascreen assay
Measurement: IC50 = 4017 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): COCCNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: OWTOSKMKJXQHMU-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 492.62, ALogP 2.76, HBA 7, HBD 2, PSA 117.7, QED 0.52
Compound (SMILES): COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1
InChIKey: OKTGXQMSOIQCTJ-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 389.5, ALogP 3.96, HBA 4, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCC(c4ccccc4)C3)c2)cc1
InChIKey: KRAKGQDGZYJAKV-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of full length recombinant His6-tagged human PARP10 expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.48, ALogP 4.6, HBA 3, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC3(C#N)CC3)c3ccccc23)s1
InChIKey: ULYHXRTUZSKYEU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 566.75, ALogP 4.92, HBA 7, HBD 3, PSA 132.18, QED 0.34
Compound (SMILES): N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: UUVPPNMLZDVPOR-QPJJXVBHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM [gamma33P]ATP by radiometric method
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 357.42, ALogP 5.21, HBA 5, HBD 1, PSA 83.43, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NGJOFQZEYQGZMB-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 3298.67
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc3c(c2)OCO3)cc1
InChIKey: NOYSCUPUTSHLKX-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 513.59, ALogP 4.57, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: IARWGATZMWCJAV-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT4 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 393.48, ALogP 3.64, HBA 4, HBD 1, PSA 59, QED 0.76
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-JKSUJKDBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-DHIUTWEWSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C(=O)NCc3cccs3)C2)c1
InChIKey: PIFQUSTVOQWPJQ-NMXAJACMSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 603.77, ALogP 3.63, HBA 6, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
InChIKey: HMALKZAXODOYOP-DAXAGCIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/swine/Shepparton/6/2009 (H1N1)) neuraminidase activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.25, ALogP -2.95, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CS(=O)(=O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KWKFCZMPUXBQEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human CD4 positive T cells assessed as inhibition of IL17A production in human Th17 cells after 1 hr
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 589.81, ALogP 4.69, HBA 7, HBD 2, PSA 122.3, QED 0.41
Compound (SMILES): O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F
InChIKey: YWPJEUFWPODNLT-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 491.51, ALogP 5.03, HBA 4, HBD 0, PSA 53.51, QED 0.37
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: NEEOSFZCVGCXOH-PKNBQFBNSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.95, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(C)C)c1)C(F)(F)F
InChIKey: GPALVRLYDQFPIU-LRQRDZAKSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4 DBD-fused RORbeta LBD (201 to 452 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 629.77, ALogP 6.05, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
InChIKey: XIYKGCYSJCRNDN-GOSISDBHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human PKCbeta2 measured at apparent ATP Km level
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 571.62, ALogP 5.42, HBA 7, HBD 1, PSA 79.18, QED 0.4
Compound (SMILES): Cc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C#N)c(C(C)C)c3)ccnc2[nH]1
InChIKey: XNMVNLJRNBVSOA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1 (unknown origin)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.59, ALogP 6.03, HBA 4, HBD 1, PSA 64.94, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: HEMORBXXFYODCC-DLBZAZTESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in CHO cell membranes after 30 mins by rapid filtration method
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 427.55, ALogP 3.24, HBA 7, HBD 1, PSA 93.81, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(CN)cc1)CS(=O)(=O)F
InChIKey: KESUUTGCAABDAJ-LJWNLINESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5 using Suc-LLVY-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 645.8, ALogP 3.46, HBA 7, HBD 4, PSA 196.22, QED 0.08
Compound (SMILES): COc1ccc2c(N[C@@H](C)Cc3cc(C)[nH]n3)ncnc2c1OC
InChIKey: JTROLECZHRVLFM-JTQLQIEISA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 327.39, ALogP 2.72, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): C[C@]1(C(=O)O[C@@H]2CN3CCC2CC3)COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: UUQSWYMJKUSTBX-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 407.51, ALogP 3.37, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
InChIKey: FVGWYTCJVNLXLY-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 994 nM (pChEMBL 6)
Descriptors: MW 484.55, ALogP 3.21, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
InChIKey: DEUWHDTWXZPUNR-SHCVMJROSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 (1 to 294 residues) expressed in Escherichia coli Rosetta (DE3) using H3K9AcWW as substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by HPLC analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1403.76
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(CCc2ccccc2)C(=O)Nc2ccc(C(=N)N)cc2)cc1
InChIKey: IWMPEGNVEXTCDL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by manual fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 450.56, ALogP 3.2, HBA 4, HBD 4, PSA 125.14, QED 0.3