lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc3nccn3c2)cc1
InChIKey: AEPRCVHXUKPBFD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.43, ALogP 3.1, HBA 5, HBD 3, PSA 101.52, QED 0.46
Compound (SMILES): CC(C)(C)c1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O
InChIKey: ZLUCDMYLHDPSAI-OQBYNLHGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.01, ALogP 3.69, HBA 6, HBD 2, PSA 109.04, QED 0.62
Compound (SMILES): COc1cc(CCN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: NVHYFDRMQSUXBA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 518.08, ALogP 5.22, HBA 8, HBD 2, PSA 96.45, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
InChIKey: NUWPCCBCOLABRF-WECPNSDLSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Displacement of [125I]-human ANP from His-tagged and Fc fragment containing human NPR-3 extracellular domain expressed in FreeStyle 293 cells incubated for 2 hrs by top count method
Measurement: IC50 = 0.099 nM (pChEMBL 10)
Descriptors: MW 1326.56
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5oc(=O)ccc45)CC3)cc2N1
InChIKey: IJTZHWGKWZMBCO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 463.53, ALogP 3.36, HBA 7, HBD 2, PSA 95.25, QED 0.41
Compound (SMILES): COc1cccc(/C=C/C[N+](C)(C)C)c1.O=C[O-]
InChIKey: BRGFYDMRFAQOMD-WVLIHFOGSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 206.31, ALogP 2.41, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): c1cncc(COCC2CCNC2)c1
InChIKey: BFWLEZJNBVFENH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 192.26, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): Fc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: ZMXZKIHBCFYBTC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.21, ALogP 3.55, HBA 3, HBD 0, PSA 30.19, QED 0.64
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1F
InChIKey: CVCDOLQLYJGVGJ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 447.39, ALogP 3.49, HBA 6, HBD 2, PSA 106.69, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1.Cl
InChIKey: XGOKJFJCNFHENT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measured after 10 mins by ELISA method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 358.45, ALogP 4.62, HBA 5, HBD 1, PSA 51.97, QED 0.57
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)CC3)nc12
InChIKey: WIOZSWXTSYAXRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 405.52, ALogP 3.02, HBA 7, HBD 2, PSA 83.92, QED 0.81
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BUDSAEMPVYFKML-XPWALMASSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.55, ALogP 3.05, HBA 4, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccc(-c3cc[nH]n3)cc21
InChIKey: QPQWAUBXMFKFMA-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 443.46, ALogP 2.81, HBA 6, HBD 2, PSA 113.35, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccc(F)nc2)cc1
InChIKey: DMGSFVJRMYAQPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.4, ALogP 3.38, HBA 4, HBD 4, PSA 109.14, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(CO)cc3c2)CC1
InChIKey: BKIDSLXJSKMVCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.52, ALogP 2.82, HBA 7, HBD 1, PSA 62.47, QED 0.55
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
InChIKey: FQHKBIFWCMDDDS-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.41, ALogP 2.43, HBA 6, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CC(C)c1cc(Cl)c2cc(C(=O)O)[nH]c2c1
InChIKey: ASTFAGUPUIUGCS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4G-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A1 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.69, ALogP 3.64, HBA 1, HBD 2, PSA 53.09, QED 0.84
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc5ccccc45)cc3)c12
InChIKey: JWIPHVWAOYTCOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.45, ALogP 5.73, HBA 3, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CN(C)c1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: BZAVGSOWEIZTDS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.39, ALogP 3.5, HBA 4, HBD 2, PSA 54.18, QED 0.77
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ncccc4F)c23)no1
InChIKey: UJYOMFCSXBQGLS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.36, ALogP 2.5, HBA 8, HBD 2, PSA 107.68, QED 0.57
Compound (SMILES): NCCCC[C@H](NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: QHMZAEJJGPHLBG-QDNWXXHKSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.09333 nM (pChEMBL 10.029999732971191)
Descriptors: MW 984.97, ALogP 0.13, HBA 15, HBD 12, PSA 430.33, QED 0.03
Compound (SMILES): Cc1cncc(-c2cc(F)c3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: MYUKMNGTJODGDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 403.47, ALogP 3.12, HBA 7, HBD 1, PSA 71.76, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CC(F)(F)F)C1
InChIKey: JZKVDRXHUJSBJE-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 465.41, ALogP 2.09, HBA 6, HBD 2, PSA 100.09, QED 0.44
Compound (SMILES): COc1cc(C(=O)NCCO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
InChIKey: DUZMKFLMNMTYDM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Radioactivity Based Kinase Assay: The kinase activity is measured using a radioactivity based kinase assay, which measures the incorporation of a radioactively labeled phosphate moiety (for example, 33P labeled phosphate) into a substrate, for example, a peptide substrate. Reduced levels of radioactively labeled phosphate incorporation into the substrate indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a time-resolved-fluorescence resonance energy transfer (TR-FRET) based kinase assay, which measures loss of fluorescence as a result of substrate phosphorylation, for example, a peptide substrate (see for example Invitrogen Z'-Lyte Assay®). Increased levels of fluorescence indicates inhibition of kinase activity. In another embodiment, the kinase activity is measured using a competitive tracer binding assay (for example, Invitrogen Lanthascreen® Eu binding assay), which measures fluorescence as a result of tracer binding (for example ATP site binding). Reduced fluorescence indicates displacement of tracer binding, which indicates inhibition of kinase activity.
Measurement: IC50 = 99.8 nM (pChEMBL 7)
Descriptors: MW 542.6, ALogP 4.87, HBA 9, HBD 4, PSA 147.42, QED 0.2
Compound (SMILES): N#C[Se]Cc1ccccc1C[Se]C#N
InChIKey: ABKKZUCSONKLCO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 7-Ethoxyresorufin as substrate up to 6 mins in presence of NADP+ by spectrofluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.11
Compound (SMILES): COc1cc(=O)n(C)nc1-c1cc(NC(C)=O)ccc1Oc1ccccc1
InChIKey: SDPNDCCECZLTLA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 365.39, ALogP 3.21, HBA 6, HBD 1, PSA 82.45, QED 0.75
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C(=O)O)CO1
InChIKey: XOVDFOCFTCEERB-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in Mg buffer after 2 hrs by flow cytometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.38, ALogP 4.19, HBA 5, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cc(F)cnc2F)cn2ncnc12
InChIKey: TXVGIMGNEWHENN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.29, ALogP 2.98, HBA 7, HBD 1, PSA 94.3, QED 0.54
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(Cl)cc2)nn2c(C)cc(-c3ccccc3)nc12
InChIKey: VFKDFKCUEYGMHU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]Ro5-4864 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.97, ALogP 6.57, HBA 4, HBD 0, PSA 47.26, QED 0.33
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3cccc([N+](=O)[O-])c3)n2)c1
InChIKey: XSJNRWDVBNSPLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CCCOC2)cc1F
InChIKey: ZKWDXPWWNHFPCB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.88, ALogP 3.33, HBA 6, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(O)CC2)n1
InChIKey: LVNCLSYCKRUBJV-JOCHJYFZSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.51, ALogP 3.03, HBA 8, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)cc12
InChIKey: XASXTBSHBDYHAT-JOCHJYFZSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human HeLa cells assessed as reduction in H3K79me2 level after 72 hrs by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 646.22, ALogP 5.43, HBA 8, HBD 4, PSA 131.17, QED 0.15
Compound (SMILES): c1ccc(CCN2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: JIGXAAPWYHURHK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 399.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.63, ALogP 4.1, HBA 6, HBD 0, PSA 50.08, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C(C)=C(C(=O)NCCCCN1CCN(c3ccccc3F)CC1)C2
InChIKey: PMLIXGHEIFJDMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at D3 receptor (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.59, ALogP 3.89, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: DSHRBSWJIMDIHI-QRKBBRQHSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 1262.53
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N(C)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: XWRUUTNWJFLIIN-AIICNPOKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1838.24
Compound (SMILES): COc1ccc(CNc2nc(NC(C)C)nc3ccccc23)cc1OC
InChIKey: DWVMMOWLQGQFHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 352.44, ALogP 4.08, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: KGSMAQDQDNLDJR-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.32, ALogP 4.65, HBA 3, HBD 1, PSA 72.63, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIKey: JCYQNPLHYOAPCP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 502.62, ALogP 4.15, HBA 6, HBD 2, PSA 97.13, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccc(Cl)cc4)[nH]n3)c2cc1OC
InChIKey: XFVUOVJZXXGWDV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse GST-fused CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 381.82, ALogP 4.43, HBA 6, HBD 2, PSA 84.95, QED 0.53
Compound (SMILES): O=C(Cn1c(-c2ccsn2)cc2ccccc21)NCc1ccccn1
InChIKey: RKGGNRKEAHCEBE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): c1ccc(-c2cccc3nc(-c4cccnc4)nc(NCc4ccccn4)c23)cc1
InChIKey: KDLSWZNQOKCOMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 5.37, HBA 5, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: RILVHGSNHHCBQW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.59, ALogP 4.35, HBA 8, HBD 4, PSA 120.09, QED 0.4
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
InChIKey: GGROOSBUFJNXJU-LBQOOEJDSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 535.56, ALogP 0.06, HBA 9, HBD 7, PSA 208.7, QED 0.14
Compound (SMILES): CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
InChIKey: ADGUVFJYVNRVPX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase X, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30837
Assay: Inhibition of full length recombinant human ALDH1B1 expressed in Escherichia coli TunerDE3 assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 270.33, ALogP 4.42, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: IAYSRSZRQAAKQV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P15539
Assay: Inhibition of mouse CYP11B2 expressed in HEK293 cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition after 2 hrs by HTRF assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 380.45, ALogP 2.06, HBA 6, HBD 2, PSA 95.42, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: VUNQAEYHCFVXMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.51, ALogP 1.28, HBA 5, HBD 3, PSA 107.77, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: XNNXYZWOXGLGIN-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1045.41
Compound (SMILES): CC(C)[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
InChIKey: AGMLFCMKGBGLQJ-JOCHJYFZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.54, ALogP 4.8, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCCCC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4CCCC)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OTIMERILYXPPHI-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 686.75, ALogP 0.59, HBA 16, HBD 10, PSA 342.58, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: WDLRTSLTGWUYMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 406.46, ALogP 2.4, HBA 5, HBD 1, PSA 99.23, QED 0.56
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@@H](O)C3)CCC[C@@H]21
InChIKey: BEWAPTMRQKYOSC-PXDUREFJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 470.4, ALogP 2.8, HBA 5, HBD 1, PSA 73.32, QED 0.74
Compound (SMILES): O=C(c1ccnc(F)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(F)ccc21
InChIKey: DSSGEOKNTGYRDY-OWOJBTEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortex membranes incubated for 120 mins by liquid scintillation counting
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 479.96, ALogP 5.72, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: KDJMQBSGHNZTQN-AWRGLXIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 482.45, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CNCCN1CCC(NCc2ccccc2)CC1
InChIKey: QZMUEZAQIMFCPQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of methyl transfer activity of PRMT6 (unknown origin) using 3H-SAM as cofactor and biotin labeled peptide substrate by scintillation proximity assay
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 247.39, ALogP 1.46, HBA 3, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: OANXOEXNBCTCLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.23, ALogP 4.47, HBA 6, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)ccc1C
InChIKey: CJGAHYFMEDSRMU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 615.62, ALogP 6.81, HBA 6, HBD 3, PSA 119.56, QED 0.2
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)nn2[C@H]2CCOC2)C1
InChIKey: NYOUQHHVBLJFPS-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 481, ALogP 3.89, HBA 7, HBD 0, PSA 68.42, QED 0.57
Compound (SMILES): Cc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1C
InChIKey: LZSXQZIFFYYUIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-YZXASESUSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 1311.6
Compound (SMILES): CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: ZHCCIJNKMYSLRS-DKVILZSDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 788.91, ALogP 10.85, HBA 6, HBD 4, PSA 138.44, QED 0.12
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: JMCLVXKBHPRUJU-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 594.54, ALogP 4.47, HBA 5, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2Br)cccc1-c1ccccc1
InChIKey: QRXBPPWUGITQLE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of FC-tagged PD1/His-tagged PD-L1 (unknown origin) protein-proteiinteraction incubated for 3 hrs by coimmunoprecipitation-based Western blot assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.43, ALogP 6.44, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(Cl)ccc2C1=O.[Br-]
InChIKey: IVQARBNRYZOHDC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.92, ALogP 4.78, HBA 2, HBD 0, PSA 38.02, QED 0.45
Compound (SMILES): COC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BREPPEDWVZWXBC-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 344.45, ALogP 4.45, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): O=C(O)CC(O)c1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: YINJYTOSIPSDQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 372.36, ALogP 4.39, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): C[C@@H](c1ccccc1)c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C
InChIKey: DNOHRINNWCXLGD-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His6-tagged PI3Kgamma (144 to 1102 residues) using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.45, ALogP 2.74, HBA 9, HBD 1, PSA 113.22, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1729.03
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(CN5CCCCC5)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: GSXVVMUSIZPWMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) by TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.12, ALogP 6.84, HBA 5, HBD 2, PSA 83.38, QED 0.22
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: DOXKMYDRNUUBCX-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1522 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.88, ALogP 2.57, HBA 6, HBD 2, PSA 112.7, QED 0.57
Compound (SMILES): C=C1CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C
InChIKey: MVAODKJBZLOXDH-XHDPSFHLSA-N
Target: ATP-dependent RNA helicase DDX39A (SINGLE PROTEIN), Homo sapiens
UniProt: O00148
Assay: Inhibition of DDX39A (unknown origin) expressed in Escherichia coli BL21(Rosetta 2) preincubated for 10 mins followed by ATP addition measured after 60 mins by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.22, ALogP 4.71, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): CCc1c(-c2ccc3cn(C)nc3c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: NDTDLTOCWHTJKO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 in human SJSA cells assessed as increase in ubiquitinated MDM2 level after 16 hrs in presence of MG132 by MSD assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 76.96, QED 0.59
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(F)cn1
InChIKey: MPAKYDUYCIKGTK-SECBINFHSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 364.76, ALogP 4.17, HBA 5, HBD 1, PSA 85.45, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NN(C)CCN12
InChIKey: CKZWESXBMQBAAD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 556.09, ALogP 4.82, HBA 10, HBD 2, PSA 112.05, QED 0.42
Compound (SMILES): CC(=O)NC1CCN(C(=O)c2cc(C(C)C)[nH]n2)C1
InChIKey: VJWRGFIQVSUBPB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 264.33, ALogP 0.88, HBA 3, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: KBXVKOKBQQLGIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.46, ALogP 3.43, HBA 7, HBD 0, PSA 82.67, QED 0.49
Compound (SMILES): CCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: OHBLJCIAXBWHQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 300.36, ALogP 3.59, HBA 4, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)NCCN2CCCCC2)cc1
InChIKey: KBVZBGFTPBUXAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 293.44, ALogP 2.47, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: NSNXBTKWOFMCTD-DMTSSSCKSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1475.79
Compound (SMILES): CCCCCN(C)c1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: MROKTUUFAWVTEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.56, ALogP 3.78, HBA 7, HBD 1, PSA 62.75, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)NO)OC1=O
InChIKey: GSYOAHDSQYKHQW-KLPKNRISSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 523.64, ALogP 1.31, HBA 10, HBD 4, PSA 159.08, QED 0.19
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c1C
InChIKey: INYBQMGULBHZEQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.84, ALogP 6.23, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CNCCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: QKCPYJJSYKWGHS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 346.43, ALogP 3.34, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(NC(=O)COc3ccc(C(C)(C)CC(C)(C)C)cc3)cc2)CC1
InChIKey: NVLQSOCYRQWYEF-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P40925
Assay: Inhibition of human MDH1 expressed in Escherichia coli after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 437.63, ALogP 5.17, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: TXJQZARZJURILA-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1028.31
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[N+](C)(C)CC2.[I-]
InChIKey: SPLZMJVWHJTXHL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCN)C(=O)N(Cc3ccc4ccccc4c3)c3ccccc32)cc1.Cl
InChIKey: ULUFQVGXTQAOOL-LSJACRKWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 490.61, ALogP 6.06, HBA 4, HBD 1, PSA 71.16, QED 0.33