lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cccc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: ZCPICLJEDXVPBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 447.54, ALogP 6.09, HBA 5, HBD 3, PSA 82.7, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C1CCCN1CC2
InChIKey: XRXHNMAIEJGUEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIKey: DGRMYFOOKNVOCV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.92, ALogP 3.85, HBA 5, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): CN1CCC(NC(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: ZSADJWPNTYFYBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.35, ALogP 0.69, HBA 4, HBD 2, PSA 70.13, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNDJYUCDYIXTGU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in rat adipocytes assessed as reduction in lipolysis by measuring glycerol concentration incubated for 30 mins by spectrophotometric analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.19
Compound (SMILES): C[C@@]1(c2cc(CNC34CC(C3)C4)c(F)cc2F)CCSC(N)=N1
InChIKey: TYGINIZGIMDBFT-KJWVSFLRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 337.44, ALogP 3.27, HBA 4, HBD 2, PSA 50.41, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QIYZPTZUXRFFKJ-GOPKMFHHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 942.18, ALogP -2.45, HBA 13, HBD 10, PSA 353.28, QED 0.07
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C[C@H]1C(N)=O
InChIKey: NVXBSVRJYKSJFK-OMVMAKPESA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 468.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 790.89, ALogP -3.39, HBA 14, HBD 10, PSA 296.33, QED 0.07
Compound (SMILES): COc1ccc(N(C)c2nnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: IBAUFLYJKHGLLI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 486.52, ALogP 5.76, HBA 7, HBD 0, PSA 52.41, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: QOKVJCWRNJMDNT-AYXCPNKJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
InChIKey: LDYKPEZBHFCCGD-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 532.64, ALogP 4.16, HBA 7, HBD 2, PSA 106.36, QED 0.36
Compound (SMILES): O=C1CCCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIKey: FJTKXDBMWYADJX-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.92, ALogP 3.91, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZNZJDLDLHRRVEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence photometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.46, ALogP 3.32, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): CNC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@](C)(C(=O)NO)C1
InChIKey: MCKSCWWXOVOQMO-BVAGGSTKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.63, ALogP 2.33, HBA 7, HBD 4, PSA 149.96, QED 0.26
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(Nc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: GBUQCJFFLQLKRJ-QTQZEZTPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.9, ALogP 2.5, HBA 10, HBD 3, PSA 123.14, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[C@H](N)C2)c2ccc(C#N)cc2)cc1
InChIKey: NLQJGBPHXYHNAJ-KRWDZBQOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 398.49, ALogP 1.62, HBA 5, HBD 1, PSA 107.5, QED 0.82
Compound (SMILES): N[C@H]1CC[C@](CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)(c2ccccc2)CC1
InChIKey: RUFOCWIZLKLQEG-CIEDQVTBSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current at -50 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.59, ALogP 4.23, HBA 7, HBD 2, PSA 107.2, QED 0.49
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
InChIKey: BDMPOJQCLLWBKA-QHCPKHFHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 641.25, ALogP 6.36, HBA 10, HBD 2, PSA 115.58, QED 0.16
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: HBSNNSVWXZBHJG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.98, ALogP 4.7, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCN4CCN(CC)CC4)nc32)cc1
InChIKey: YBNOWJOKCXLOKC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 in HUVEC assessed as reduction in FGF2-induced ERK phosphorylation preincubated for 60 mins followed by FGF2 stimulation for 10 mins by AlphaScreen assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 646.19, ALogP 4.55, HBA 10, HBD 2, PSA 113.85, QED 0.2
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-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
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCOCC2)cc1F
InChIKey: CXCZBWCPIJUCFH-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C(F)(F)F)c34)cc2)c1
InChIKey: HAIFKHTXBPIOKM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (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 411.39, ALogP 5.6, HBA 3, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CC(C)c1cc(CN2Cc3ccccc3S2(=O)=O)nn1-c1ccc(F)cc1
InChIKey: WCXMYUBXZAZXTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by whole cell patch clamp method
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.46, ALogP 3.84, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CCn1nc(-c2cccc3ncccc23)cc1-c1cccnn1
InChIKey: IBJNLMZECJNSLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): COc1cc(C(=O)NCCc2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: HAJOJTMLNLRYFW-RMKNXTFCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 356.38, ALogP 1.89, HBA 5, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CCCNc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1
InChIKey: POBOHPBOMIXXMU-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 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.47, ALogP 4.12, HBA 6, HBD 2, PSA 68.3, QED 0.59
Compound (SMILES): Cc1ccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1C
InChIKey: DXRCZUOLZFZOJM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of N-terminal 6His-tagged human DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) at preincubated for 15 mins followed by [3H]-SAM addition measured after 120 mins by radioactive methylation assay
Measurement: IC50 = 17370 nM (pChEMBL 4.760000228881836)
Descriptors: MW 360.45, ALogP 3.87, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccccc4C(=O)O)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: OAOIAENHGXMNAW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.56, ALogP 5.37, HBA 6, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ncc32)[C@H]1c1cccc(Cl)c1F
InChIKey: SVPUTTATZUOKNA-ZXJBABCFSA-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 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 561.49, ALogP 4.6, HBA 5, HBD 4, PSA 103.35, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: KMNIPOPDYMOWDI-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.47, ALogP 5.24, HBA 6, HBD 3, PSA 105.24, QED 0.47
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)(C)C)n[nH]3)C2)n1
InChIKey: ZERBYEGVAVBBON-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 392.51, ALogP 3.44, HBA 5, HBD 1, PSA 79.7, QED 0.74
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1O.Cl
InChIKey: OBNPFXVCHZECQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.36, ALogP 3.43, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(F)c(F)c3)cc2NC1=O
InChIKey: JQMIMFOPQCDXLA-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 596.59, ALogP 3.98, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: XGYKDWXVWCPZML-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.33, ALogP 4.35, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: DDSWQKTXEANVGQ-KNVMXRCUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 839.01, ALogP 1.5, HBA 8, HBD 9, PSA 265.17, QED 0.07
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)CCO2.Cl
InChIKey: VEENUKVHKHDKFS-SQQVDAMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 365.37, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NC2CCCCC2)CC4)cn1
InChIKey: ZZVZJSLTQPSCKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 477.57, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(C)C)c1
InChIKey: HWZSIURCAFVDTP-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.54, ALogP 4.92, HBA 6, HBD 1, PSA 86.63, QED 0.46
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3cccnc3n2)cc1
InChIKey: MHYWZEFSXAEWCK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.53, ALogP 3.71, HBA 7, HBD 3, PSA 112.5, QED 0.39
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: ZEAQJQXLHTVQCH-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 25070 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.53, ALogP 4.85, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: NCCGOWLXEQZIMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 369.4, ALogP 2.22, HBA 6, HBD 1, PSA 101.19, QED 0.76
Compound (SMILES): O=C(O)C[C@@H]1C[C@H]2CN1c1cc(n3ncc(Cl)c3n1)Nc1cc3c(c(c1)OC/C=C/CO2)N(CC1CC(F)(F)C1)C(=O)CC3
InChIKey: IYJZPSSUGKQBIM-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 629.06, ALogP 4.84, HBA 9, HBD 2, PSA 121.53, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)CC1
InChIKey: WWHQDFWSNZBQOK-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) expressed in HEK293 cells assessed as inhibition of Wnt3a-induced Wnt/beta-catenin signaling after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.96, ALogP 4.79, HBA 8, HBD 1, PSA 118.07, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1ccc(CN(CC(=O)N2CCC3(CC2)CNC3)c2ccc(C#N)cc2)cc1F
InChIKey: RHEGUOJDLZUPSO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD86 expression after 48 hrs by flow cytometric analysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.5, ALogP 2.92, HBA 5, HBD 1, PSA 68.6, QED 0.78
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
InChIKey: MBUJDZLQDONEPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Competitive inhibition of human mTOR using 4EBP1 as substrate in presence of [33gammaP]-ATP after 120 mins by filter binding method
Measurement: IC50 = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.53, ALogP 3.71, HBA 7, HBD 3, PSA 112.5, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AZZPSHJAAYDOGZ-XPBRTVITSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3420.79
Compound (SMILES): COc1cccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)c1
InChIKey: NPAVEYNCXAFTEH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.98, ALogP 5.95, HBA 4, HBD 0, PSA 48, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CN(CCCc2ccccc2Cl)C(=O)[C@H]2CCCN2C1=O
InChIKey: UAUZNXIHZIDBBN-KCNPKYBPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 982.59, ALogP 4, HBA 7, HBD 9, PSA 250.5, QED 0.04
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: NTJVCYLHJRYAHT-JOCHJYFZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 in human U87MG cells assessed as reduction in MDM2 interaction with p53 after 10 mins by quantitative sandwich immune-enzymatic assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 389.45, ALogP 3.73, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC(C)(C)C)c(=O)n1Cc1ccccc1
InChIKey: KIYLYGBJJWJACA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 0, PSA 70.53, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: NLUZEAOHAOEGKP-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.59, ALogP 4.53, HBA 4, HBD 0, PSA 28.82, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: PLFWTSTZSDJCFU-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.44, ALogP 5.87, HBA 5, HBD 3, PSA 86.99, QED 0.36
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4ccc(F)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: DNCBQPCXCQDVRB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 515, ALogP 7.71, HBA 4, HBD 0, PSA 27.05, QED 0.25
Compound (SMILES): C[C@@H](O)[C@H](NC1CCN(C)c2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: CJHCUHMDAMHBQE-ZKWNDHEOSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 379.46, ALogP 1.81, HBA 5, HBD 4, PSA 84.83, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)C4CCCCC4)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: GYRWLUXZWNHBAJ-NDEPHWFRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human wild type GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 643.24, ALogP 6.06, HBA 7, HBD 1, PSA 88.15, QED 0.35
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to recombinant human IL-2 by SPR assay
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(CN(C)C)c4)cc3)c12
InChIKey: WNAYWTJVYWUEIH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (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 = 22056 nM (pChEMBL 4.659999847412109)
Descriptors: MW 400.49, ALogP 4.64, HBA 4, HBD 3, PSA 85.94, QED 0.46
Compound (SMILES): O=C(CCCC(CCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: QANFVEVZXYUNSY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by ELISA-based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(C)C(=O)N(C)CCN(C)C)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHRXCOGECYNVFA-ZOROSQJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human HA-tagged SGLT2 expressed in HEK293 cells assessed as decrease in [14C]-AMG uptake measured after 1 to 2 hrs by scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 615.84, ALogP 2.67, HBA 8, HBD 4, PSA 122.57, QED 0.27
Compound (SMILES): CCCCCCCOCCCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: ZSOFOEHFPNILGD-IKGGRYGDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.47, ALogP 3.01, HBA 4, HBD 2, PSA 64.71, QED 0.51
Compound (SMILES): O=C1COC(c2ccc(/N=C/c3cccc(Cl)c3)cc2)=NN1
InChIKey: HKLRSABPMIFYDL-GIJQJNRQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.74, ALogP 2.9, HBA 4, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIKey: MUCGSGOMAYJYJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PHOSPHO-AKT IN-CELL WESTERN ASSAY: The resulting chemiluminescence was read with a Luminomitor within 10 minutes to minimize changes in signal intensity. After reading the chemiluminescence, the cells were washed 1× with wash buffer and 1× with PBS by plate washer. The plate was tapped onto paper towels to remove excess liquid from wells and air-dried at ambient temperature for 5 minutes.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCCO
InChIKey: KIMGYMDXLACAGA-CKKFNOSNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 457.61, ALogP 5.55, HBA 3, HBD 3, PSA 69.56, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
InChIKey: BQOIGGMSKKKZRK-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 2.95, HBA 9, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: XATLHNQIRONEBQ-AIPFBEDTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full-length human 11beta-HSD1 expressed in HEK293 microsomal fraction using [3H]cortisone as substrate after 2 hr by scintillation proximity assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 392.58, ALogP 4.32, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3ccccc3)CC2)C(C)=O)cc1OC
InChIKey: LKNNUHOFKGKYOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.55, ALogP 4.78, HBA 5, HBD 0, PSA 55.84, QED 0.41
Compound (SMILES): O=c1c(OS(=O)(=O)[O-])c(-c2ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c2)oc2cc(OS(=O)(=O)[O-])cc(OCc3ccc(-c4ccc(COc5cc(OS(=O)(=O)[O-])cc6oc(-c7ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c7)c(OS(=O)(=O)[O-])c(=O)c56)cc4)cc3)c12.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: UAJMCALWXLZHMS-UHFFFAOYSA-F
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using S1384 as substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1423.22
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1
InChIKey: ZIGRGEVHJNOAPW-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 477.57, ALogP 3.75, HBA 9, HBD 4, PSA 132.98, QED 0.4
Compound (SMILES): Cc1ccccc1COc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: PZTDSWVADIAYTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ncccc23)Oc2c1ccc(O)c2CN1CCNCC1
InChIKey: JKEWQEZHKJUJJG-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 376.42, ALogP 2.29, HBA 6, HBD 3, PSA 90.48, QED 0.61
Compound (SMILES): c1cncc(-c2c[nH]c3cnccc23)c1
InChIKey: HLTAEMCUWJSTRY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 7957 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): C[S+]([O-])c1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: NMHAFVCOKUEFMB-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of kinase tracer-236 binding to GST-tagged CDK19/CyclinC (unknown origin) after 60 mins by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 298.41, ALogP 1.81, HBA 5, HBD 1, PSA 79.04, QED 0.86
Compound (SMILES): SCC(CCCc1ccccc1)c1nnn[nH]1
InChIKey: ZZBFMYRWTCSCAW-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 6His-tagged VIM-2 (V27 to E268 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.36, ALogP 2.24, HBA 4, HBD 2, PSA 54.46, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)cc1
InChIKey: LRFMLEVOFMOWPS-MRXNPFEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.53, ALogP 1.45, HBA 8, HBD 0, PSA 101.29, QED 0.61
Compound (SMILES): Cl.O=C(O)c1ccccc1O[C@@H]1CN[C@H](C(=O)O)C1
InChIKey: BJTDKEZUWJPODY-KUSKTZOESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from eGFP-fused recombinant rat full length GluK2 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.24, ALogP 0.58, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): CCc1c(-c2ccccc2)cnc(N)c1-c1ccc(O)cc1
InChIKey: CESQHLOYZOMZEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 290.37, ALogP 4.27, HBA 3, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): Clc1ccc(-c2nnc(Cc3nc4ccc(Cl)cc4[nH]3)o2)c(Cl)c1
InChIKey: UBEVQYMSHABHOM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HRG stimulated erbB2 phosphorylation in human MCF-7 cells preincubated for 90 mins followed by HRG addition for 5 mins by ELISA method
Measurement: IC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 379.63, ALogP 5.16, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=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](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: KXDAQPAOYTZADB-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1029.3
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1
InChIKey: UGAALVJGAGISCH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.43, ALogP 3.2, HBA 2, HBD 1, PSA 40.54, QED 0.9