lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: PFCFIGDMUIPBGY-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition B (Thiol-Free Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the protein kinase. All kinase assays were performed in 96-well FlashPlates from PerkinElmer (Boston, Mass., USA) in a 50 microliter reaction volume. The reaction cocktail was pipetted in four steps in the following order: 20 microliter of assay buffer (standard buffer)5 microliter of ATP solution (in H2O)5 microliter of test compound (in 10% DMSO)20 microliter enzyme/substrate mix. Each assay for the protein kinase contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 microM Na-orthovanadate, 1 mM TCEP, 50 μg/ml PEG20000, ATP (corresponding to the apparent ATP-Km of the kinase, see Table A), [gamma-33P]-ATP (approx. 6×10×E5 cpm per well), with the protein kinase and relevant substrate being used in pre-determined amounts, depending on the kinase in question. For all experiments labeled as Thiol-free, all glutathione was exchanged from protein preparations so as to be removed from the assay and final buffer conditions contained no thiol-containing reagents. In addition, the DTT in the thiol-containing assays is replaced by TCEP in the thiol-free assays and all enzymes and substrates are produced under thiol-free conditions for the thiol-free assays.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.44, ALogP 3.08, HBA 5, HBD 2, PSA 87.22, QED 0.66
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIKey: ZZVZQPYKDRXMAS-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Protein Kinase Assay Condition B (Thiol-Free Conditions): A radiometric protein kinase assay (33PanQinase® Activity Assay) was used for measuring the kinase activity of the protein kinase. All kinase assays were performed in 96-well FlashPlates from PerkinElmer (Boston, Mass., USA) in a 50 microliter reaction volume. The reaction cocktail was pipetted in four steps in the following order: 20 microliter of assay buffer (standard buffer)5 microliter of ATP solution (in H2O)5 microliter of test compound (in 10% DMSO)20 microliter enzyme/substrate mix. Each assay for the protein kinase contained 70 mM HEPES-NaOH pH 7.5, 3 mM MgCl2, 3 mM MnCl2, 3 microM Na-orthovanadate, 1 mM TCEP, 50 μg/ml PEG20000, ATP (corresponding to the apparent ATP-Km of the kinase, see Table A), [gamma-33P]-ATP (approx. 6×10×E5 cpm per well), with the protein kinase and relevant substrate being used in pre-determined amounts, depending on the kinase in question. For all experiments labeled as Thiol-free, all glutathione was exchanged from protein preparations so as to be removed from the assay and final buffer conditions contained no thiol-containing reagents. In addition, the DTT in the thiol-containing assays is replaced by TCEP in the thiol-free assays and all enzymes and substrates are produced under thiol-free conditions for the thiol-free assays.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 401.47, ALogP 3.11, HBA 5, HBD 1, PSA 78.43, QED 0.66
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: WNCUDEXUKQEEDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc2scnc2c1
InChIKey: RCSDMZMTLQPVDG-ICSRJNTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 2.9, HBA 6, HBD 2, PSA 96.52, QED 0.62
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: WNCUDEXUKQEEDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc2scnc2c1
InChIKey: RCSDMZMTLQPVDG-ICSRJNTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 2.9, HBA 6, HBD 2, PSA 96.52, QED 0.62
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C(C)C)CCC4)n2)ccc1-n1cnc(C)c1
InChIKey: WNCUDEXUKQEEDB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.56, ALogP 4.72, HBA 9, HBD 1, PSA 82.68, QED 0.47
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc2scnc2c1
InChIKey: RCSDMZMTLQPVDG-ICSRJNTNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.56, ALogP 2.9, HBA 6, HBD 2, PSA 96.52, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta expressed in rat-1 fibroblasts assessed as reduction in Akt phosphorylation at Ser 473 after 1 hr by alphascreen assay
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC1=O
InChIKey: VAOAZDOIIIEPGZ-JCYZGBPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of C-terminal His6-tagged linked West Nile virus NS2B-NS3 protease domain expressed in Escherichia coli Bl21(DE3) preincubated for 15 mins followed by AbzGly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr substrate addition and measured for 15 mins by fluorescence method
Measurement: IC50 >= 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1576.88
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: OQNRYQMRIGYPGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.98, HBA 5, HBD 1, PSA 61.46, QED 0.93
Compound (SMILES): COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)[nH]2)c1
InChIKey: RLSSIMDTXVXYRT-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1C(=O)O
InChIKey: ULJYMNHMDLMTMC-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition in WS5-induced increase in calcium influx incubated for 10 mins prior to WS5 challenge by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 346.18, ALogP 3.8, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O
InChIKey: WAYQJMZLTQEUPE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as stimulation of ERK1/2 phosphorylation measured after 7 mins by Alphascreen assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.97, ALogP 5.17, HBA 5, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GAJVRXZWMXIAIF-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using coumarin based substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.92, ALogP 5.35, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorometric method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in Escherichia coli
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QJETWCFGSMIKHY-DCMLMJKOSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 4012.87
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Agonist activity at alphaVbeta3 integrin receptor in human Saos-2 cells assessed as increase in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DMAYUUDCUFRNPK-JTRPPKJJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S proteosome beta 2 in human MOLT4 cells by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 579.69, ALogP 1.86, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: YAIHXAATRHGATA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)CC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BPLXRWXQBOJQFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 462.61, ALogP 6.01, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 45 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2ccccc2)CC1
InChIKey: YWFMRWMBBNBQMO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using S-2366 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 426.95, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIKey: USQIKZSDKLRHFR-UHFFFAOYSA-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 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): O=c1[nH]c(CNC(CO)CO)c(I)c(=O)[nH]1
InChIKey: KHWSEDWCLNPYBR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.11, ALogP -1.89, HBA 5, HBD 5, PSA 118.21, QED 0.4
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to recombinant BRD2 BD2 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIKey: UZUCFTPPULEGQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 504.59, ALogP 4.47, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in [3H]GABA uptake incubated for 3 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OUXHKDXZJVBYCT-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4R expressed in HEK293T-beta-arr2-hH4R cells by beta-arrestin2 recruitment assay
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 249.36, ALogP 1.47, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-JGNVGUCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 1b/5a chimeric replicon infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: RapidFire/MS assay (human MGAT2)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Affinity Phenotypic Cellular interaction: (Inhibition of proliferation in MV-4-11b cells) EUB0000162b CDK8
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)c3c(c2)ncn3C)c2cc[nH]c2c1=O
InChIKey: WZSQCCTZFYLIKW-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant His-tagged CECR2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000708a TMEM97
Measurement: Ki = 4903.43 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnn1
InChIKey: RIMNYGJVCCUIFM-SSZFMOIBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.45, ALogP 5.44, HBA 5, HBD 1, PSA 77, QED 0.56
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)cc(F)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDNJKRDYTFEETA-NSHDSACASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Modulation activity at human mineralocorticoid receptor in human EA.hy926 cells assessed as induction of nuclear translocation of mineralocorticoid receptor in absence of aldosterone by receptor translocation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 403.34, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
InChIKey: GXSSUFRMGVMARC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells incubated for 1 hr by Cheng-Prusoff analysis based microbeta scintillation counting method
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.1, ALogP 5.81, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
InChIKey: UKIGXRPAJQOYHR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4ccc(C#N)cc34)CC2)CC1
InChIKey: YCFRZMCRPHNZOC-QAQDUYKDSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of human recombinant CDK8/cyclinC expressed in Baculovirus system
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.48, ALogP 2.61, HBA 7, HBD 1, PSA 94.38, QED 0.85
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cc(Cl)ccc1OC.Cl
InChIKey: KOSPWJNYFUWBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 506.09, ALogP 6.44, HBA 4, HBD 1, PSA 54.46, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: MYZKXOBWXUDLLE-QQTULTPQSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human full length N-terminal GST-HIS6 fused CDK9 (M1 to F372 residues)/N-terminal HIS6-fused Cyclin-T1 (M1 to K726 residues) co-expressed in Sf9 cells using (YSPTSPS)2KK as substrate in presence of [gamma33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.91, ALogP 3.35, HBA 5, HBD 2, PSA 104.86, QED 0.59
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
InChIKey: QKMCUEOKZNEZFG-VNGDJDOVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.53, ALogP 2.97, HBA 5, HBD 3, PSA 96.27, QED 0.57
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCC(=CC#Cc2cccc(Cl)n2)CC1
InChIKey: AYGQZKNIHLPKOG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from human mGlu5 receptor expressed in CHO-TREx cell membranes after 60 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 371.27, ALogP 4.6, HBA 2, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccnc3)csc12
InChIKey: RNSPJNIKRAJKOU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 480.35, ALogP 4.08, HBA 8, HBD 2, PSA 111.61, QED 0.4
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: PHHZKBMVRPULAW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of KAT7 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.43, ALogP 3.42, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: SUJXBDJLOIDKBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 472.46, ALogP 6.5, HBA 2, HBD 2, PSA 48.13, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: UTGZBXOXPAIMOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as inhibition constant for enzyme-substrate-inhbitor complex using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 631.87, ALogP 8.61, HBA 6, HBD 1, PSA 72.28, QED 0.12
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIKey: ANNKSEHPPUSPLF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 356.86, ALogP 2.38, HBA 4, HBD 2, PSA 103.25, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
InChIKey: WNEILUNVMHVMPH-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Phenotypic Cellular interaction (Mps1 kinase phosphorylation assay (abolished KNL1 Thr-875 phosphorylation in A2780 cells pretreated with 100 nmol/L paclitaxel)) EUB0000634a TTK
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.51, ALogP 6.04, HBA 7, HBD 2, PSA 89.78, QED 0.24
Compound (SMILES): CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1
InChIKey: PXQATVYJKMMHAU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: GPCRScan assay: inhibition of Beta1
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 451.48, ALogP 2.78, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5[nH]c(=O)[nH]c5c4)c3c2)nc1
InChIKey: GONXKSIPTDHRRR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsome CYP3A4 using midazolam as substrate incubated for 5 to 20 mins by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 467.88, ALogP 3.42, HBA 8, HBD 2, PSA 133.86, QED 0.41
Compound (SMILES): Nc1nc2c(C(=O)NCc3ccccc3)cc(O)c(O)c2s1
InChIKey: PLMVVSCYPQNTMH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 2.22, HBA 6, HBD 4, PSA 108.47, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: HHGDUTJHZKFJND-IVCMQURDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1706.04
Compound (SMILES): O=C(Nc1cc2cc[nH]c2cn1)c1ccc(F)c(Cl)c1
InChIKey: XPSVDJCQOLKLRJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: MAO-B Assay: Recombinant human MAO-B enzyme, expressed in baculovirus-infected insect cells, was purchased from Sigma-Aldrich (M7441). The assay was performed as described for human MAO-A except that deprenyl (1.0 μL) was used as a positive control; 90.0 μL protein suspension for MAO-B contains 20.0 μL protein and 9,980 mL buffer (0.9 μg prot/well).
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN1CCC(CNC(=O)c2cccc(C(=O)NO)c2)(c2nc(-c3ccccc3)cs2)CC1
InChIKey: KVCVQVLJDBCJRE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 450.56, ALogP 3.32, HBA 6, HBD 3, PSA 94.56, QED 0.4
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(C(N)=O)c2N)C1
InChIKey: YQUQOLJFVODMTO-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human B cells assessed as reduction in cell proliferation pretreated for 30 mins followed by goat anti-human IgM F(ab')2-stimulation and measured after 3 days by [3H]-thymidine incorporation assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 436.9, ALogP 3.79, HBA 7, HBD 2, PSA 123.19, QED 0.59
Compound (SMILES): O=C(NO)C(c1ccc(-c2ncc(C(F)(F)F)cn2)cc1)c1ccccc1F
InChIKey: LMGDHGQJJLEAPQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in HEK293 cells using Lys-Ac-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.32, ALogP 3.94, HBA 4, HBD 2, PSA 75.11, QED 0.4
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)n[nH]3)cc2)CC1
InChIKey: OKFAZZUSWJWRJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human LCK using poly(Glu,Tyr) 4:1 as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.49, ALogP 3.56, HBA 6, HBD 3, PSA 91.51, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1
InChIKey: DZQVHAFGMMDEPH-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta expressed in rat-1 fibroblasts assessed as reduction in Akt phosphorylation at Ser 473 after 1 hr by alphascreen assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.56, ALogP 2.69, HBA 7, HBD 0, PSA 74.69, QED 0.61
Compound (SMILES): Cc1cc(S(N)(=O)=O)c(C)cc1N1CC(C(=O)NN)CC1=O
InChIKey: QKRANWMIHBZHSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.38, ALogP -0.71, HBA 5, HBD 3, PSA 135.59, QED 0.38
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1S(=O)(=O)C1CCCCC1
InChIKey: ADZJIEUIYRWVJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.43, ALogP 2.73, HBA 5, HBD 2, PSA 123.4, QED 0.58
Compound (SMILES): COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GAJVRXZWMXIAIF-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using coumarin based substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.92, ALogP 5.35, HBA 5, HBD 1, PSA 79.73, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO
InChIKey: RQYNXNGSTYGHRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human full length BRD4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.55, ALogP 6.1, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N
InChIKey: MKAMNFYJFXAVNX-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L
Measurement: IC50 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.57, ALogP 2.69, HBA 6, HBD 1, PSA 110.58, QED 0.37
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DMAYUUDCUFRNPK-JTRPPKJJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Mus musculus
UniProt: P28063
Assay: Inhibition of LMP7 in mouse A20 cells by ELISA
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 579.69, ALogP 1.86, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: YAIHXAATRHGATA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: FVHKTXLAWSFSNK-GOSISDBHSA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculovirus infected sf21 cells using biotin labelled Ahx-KKLNRTLSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 580.62, ALogP 5.1, HBA 8, HBD 2, PSA 112.16, QED 0.28
Compound (SMILES): CC1=C(CC(=O)NCc2cc(Cl)ccc2CN)C(=O)N(NCc2ccccc2)CC1
InChIKey: YWFMRWMBBNBQMO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using S-2366 as substrate preincubated for 300 secs followed by substrate addition measured after 40 mins
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 426.95, ALogP 3.06, HBA 4, HBD 3, PSA 87.46, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3Cl)c3cccc(F)c32)c(F)c1
InChIKey: USQIKZSDKLRHFR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 446.24, ALogP 6.14, HBA 3, HBD 1, PSA 59.3, QED 0.38
Compound (SMILES): O=c1[nH]c(CNC(CO)CO)c(I)c(=O)[nH]1
InChIKey: KHWSEDWCLNPYBR-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes by HPLC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.11, ALogP -1.89, HBA 5, HBD 5, PSA 118.21, QED 0.4
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCCCC4)c(C)c3)oc2c1
InChIKey: CSTRBRUZBLYKBT-HXUWFJFHSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3 BD1 (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: Kd = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 467.56, ALogP 4.32, HBA 7, HBD 1, PSA 81.37, QED 0.53
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
InChIKey: UZUCFTPPULEGQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.59, ALogP 4.47, HBA 8, HBD 1, PSA 75, QED 0.4
Compound (SMILES): C[C@@H](C(=O)O)[C@H]1CSC(N)=N1
InChIKey: HQCCRLRYTXVTRA-QWWZWVQMSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 174.22, ALogP 0.14, HBA 4, HBD 2, PSA 75.68, QED 0.62
Compound (SMILES): CC(C)(C)CNc1nccc(N2CC[C@@H](N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OUXHKDXZJVBYCT-YQFADDPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Agonist activity at mouse H4R expressed in HEK293-SF-mH4R-His6-CRE-Luc cells incubated for 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 249.36, ALogP 1.47, HBA 5, HBD 2, PSA 67.07, QED 0.85
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-JGNVGUCCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase S282T mutant in HCV genotype 1b infected in human Huh7 replicon cells after 5 days by RT-PCR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: VSZRYLHBOKTNBO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: RapidFire/MS assay (mouse MGAT2)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 654.02, ALogP 5.45, HBA 8, HBD 1, PSA 113.32, QED 0.28
Compound (SMILES): CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
InChIKey: WULUGQONDYDNKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Affinity Phenotypic Cellular interaction: (Inhibition of proliferation in NK-92 cells) EUB0000162b CDK8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 3.85, HBA 4, HBD 0, PSA 51.02, QED 0.56
Compound (SMILES): Cc1nc(C2CCN(C(=O)c3ccc(OC(F)(F)F)cc3N)CC2)c2ncc(N3CCN(C)CC3)cc2n1
InChIKey: AROOGPVJRFLMEV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Cellular mechanistic assay: Inhibition of glucose uptake by Hela-MaTu cells
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 529.57, ALogP 3.59, HBA 8, HBD 1, PSA 100.71, QED 0.51
Compound (SMILES): O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cccnn1
InChIKey: RIMNYGJVCCUIFM-SSZFMOIBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia coli using AAMCA as substrate incubated for 1 min measured for 50 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.45, ALogP 5.44, HBA 5, HBD 1, PSA 77, QED 0.56
Compound (SMILES): NC(=O)C[C@H]1COc2cc(F)cc(F)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: FDNJKRDYTFEETA-NSHDSACASA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 403.34, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
InChIKey: UKIGXRPAJQOYHR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36