lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1
InChIKey: YQCCDKOFONLPFF-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 567.7, ALogP 4.41, HBA 10, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): CC(C)(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)ccnc5[nH]4)c3c2)c1
InChIKey: ZIAACXXEQHBWQD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.57, ALogP 6.8, HBA 5, HBD 3, PSA 112.49, QED 0.25
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CC(O)C3)c2n1)c1cc(F)ccc1F
InChIKey: JCXYIKRACZYAIU-SNVBAGLBSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.38, ALogP 2.39, HBA 6, HBD 3, PSA 94.79, QED 0.64
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(CCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: SVHQKFHNAGYFFO-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 567.78, ALogP 4.69, HBA 5, HBD 0, PSA 87.65, QED 0.4
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3cccc(C(C)(C)C)c3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: HMKVCBFOXCELJA-MFVNDEGASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 877.06, ALogP 7.97, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C/C(=C1/OC(=O)NC1=O)C(c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O)C(C)C
InChIKey: PQSDITYLKILREC-BKUYFWCQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.44, ALogP 4.61, HBA 4, HBD 2, PSA 88.26, QED 0.6
Compound (SMILES): Cn1cc(-c2cccc(F)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: SGTKTGFQXONNJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.54, ALogP 4.44, HBA 5, HBD 4, PSA 122.01, QED 0.25
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2C)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: QITTVTLVPKVYGV-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 691.83, ALogP 4.82, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(-c3nc(-c4ccnc(Nc5ccc(OC(F)(F)F)cc5)c4)no3)cc2)cc1
InChIKey: JWRWOYHKKUYION-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 598.52, ALogP 6.15, HBA 10, HBD 2, PSA 162.38, QED 0.15
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC12CC(C1)C2
InChIKey: MUOSYWKLPIJDEM-PNSNSFJUSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.98, ALogP 4.07, HBA 6, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CN1CCC(CNC2=NC(=O)/C(=C/c3csc(-c4ccc(C(F)(F)F)cc4)n3)S2)CC1
InChIKey: CTDRPBVVFNZVDK-YVLHZVERSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.55, ALogP 4.73, HBA 6, HBD 1, PSA 57.59, QED 0.66
Compound (SMILES): Cc1cc2c(c(=O)[nH]1)C(=O)O/C2=C\c1ccc(CO)n1-c1ccccc1
InChIKey: MZEQCEOUIYTYBC-YVLHZVERSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.36, ALogP 2.63, HBA 5, HBD 2, PSA 84.32, QED 0.71
Compound (SMILES): O=C(CCCCCOc1ccc(-c2csc(N3N=C(c4ccccc4)/C(=N/Nc4nccs4)C3=O)n2)cc1)NO
InChIKey: ZATBFJWOTYIPDS-KRUMMXJUSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Binding affinity to recombinant human full length His-tagged BAX expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 min followed by FITC-BIM addition and measured after 20 mins by fluorescence polarization assay
Measurement: EC50 = 924.9 nM (pChEMBL 6.03000020980835)
Descriptors: MW 575.68, ALogP 4.93, HBA 11, HBD 3, PSA 141.4, QED 0.12
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc4c(c2)CCN4C)n3C)c1
InChIKey: AGHRMVGWPNOAIL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 525.03, ALogP 4.69, HBA 7, HBD 2, PSA 92.67, QED 0.38
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccccc2)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ATWBZWKEXKJVIW-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.39, ALogP 3.83, HBA 5, HBD 2, PSA 90.94, QED 0.66
Compound (SMILES): O=C(Nc1cnn(-c2csc(C(=O)N[C@@H]3CCNC3)c2)c1)Nc1ccccc1Cl
InChIKey: FCHPGFCBVJEMLI-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.92, ALogP 3.32, HBA 6, HBD 4, PSA 100.08, QED 0.5
Compound (SMILES): CC(C)OCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: GRONTJLTJSLGRJ-KYLFUZKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.84, ALogP 2.3, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): O=c1ccc2ccc(OCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: PBSRVPQHYNSLAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): Cc1c(-c2cc(F)c3c(c2)/C(=C/c2ccc(C4CC4)[nH]2)C(=O)N3)cnc2c1NCCO2
InChIKey: FFWIIJDLELGDJL-YVLHZVERSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human HPK1 expressed in baculovirus infected insect cells using SRKS1 peptide as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by TR-FRET assay
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 416.46, ALogP 4.7, HBA 4, HBD 3, PSA 79.04, QED 0.54
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: LYKPKLQZFWTNLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.54, ALogP 2.75, HBA 6, HBD 1, PSA 57.58, QED 0.68
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: HWGZSWNNZSPKNV-LKARYRLESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I][3-iodo Tyr12,Leu15]gastrin-I from human CCK2R expressed in human A431 cells measured after 1 hr by gamma counter analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1489.65
Compound (SMILES): O=c1[nH]nc(-c2ccccc2F)o1
InChIKey: GRLMQTZJXSLUBV-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 180.14, ALogP 1.17, HBA 3, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3ccccn3)nn2)nn1
InChIKey: CXJJWABOFJIHGQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzymatic Activity Assay: The inhibition of purified recombinant human GAC by varying concentrations of inhibitors is assessed via a dual-coupled enzymatic assay. The glutamate produced by the glutaminase reaction is used by glutamate oxidase to produce α-ketoglutarate, ammonia, and hydrogen peroxide, with this hydrogen peroxide subsequently being used by horseradish peroxidase to produce resorufin in the presence of Amplex UltraRed. The assay buffer consisted of 50 mM Hepes (pH 7.4), 0.25 mM EDTA and 0.1 mM Triton X-100. GAC was incubated with potassium phosphate (10 minutes at room temperature) prior to incubation with inhibitor (10 minutes at room temperature). The final reaction conditions were as follows: 2 nM GAC, 50 mM potassium phosphate, 100 mU/mL glutamate oxidase (Sigma), 1 mM glutamine (Sigma), 100 mU/mL horseradish peroxidase (Sigma), 75 μM Amplex UltraRed (Life Technologies), and 1% (v/v) DMSO. The production of resorufin was monitored on a Perkin Elmer Envision plate reader (excitation 530 nm, emission 590 nm) either in a kinetics or endpoint mode (at 20 minutes). IC50 values were calculated using a four-parameter logistic curve fit.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 394.44, ALogP 1.03, HBA 8, HBD 2, PSA 127.58, QED 0.52
Compound (SMILES): O=C(c1c[nH]c(C(=O)N2CCCC2)c1)N(Cc1ncco1)Cc1ccccc1OC(F)F
InChIKey: QYDKOIRQXZXKTQ-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 444.44, ALogP 3.68, HBA 5, HBD 1, PSA 91.67, QED 0.57
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N(C)C)c1
InChIKey: SXJIZSSKQQTNHW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 408.4, ALogP 1.71, HBA 4, HBD 2, PSA 94.74, QED 0.7
Compound (SMILES): CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cc(O)c(F)cc3F)CC2)cc1
InChIKey: FZBKWZIDLKEHTE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 387.43, ALogP 4.53, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)c2nnc(CCc3ccccc3)n2Cc2ccc(OC)cc2)cc1
InChIKey: WNCUZHXDUCZKOQ-LGGZIKKESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 694.79, ALogP 6.16, HBA 9, HBD 2, PSA 144.15, QED 0.07
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(F)cc32)CCN1C
InChIKey: JJZQCWGLYTVPFB-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.84, ALogP 5.31, HBA 3, HBD 1, PSA 27.63, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(OCC)cc2)s1
InChIKey: FKIIFIISVCUEMN-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.36, ALogP 3.99, HBA 4, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=S1(=O)N(c2ccccc2)C[C@H](O)[C@]12CCN(Cc1ccccc1Cl)C2
InChIKey: ATAZWTHGJIJKGM-RBUKOAKNSA-N
Target: Dedicator of cytokinesis protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7D0
Assay: Inhibition of N-terminal GFP tagged human DOCK5 (1212-1642 residues) expressed in HEK293T cells assessed as reduction in exchange activity incubated for 1 hr by Western blot analysis based Rac-GTP pull-down assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 392.91, ALogP 2.5, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(CS[C@H](C(N)=O)c2ccccc2)cc1
InChIKey: YLDWUEXMDRZLFO-KRWDZBQOSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.47, ALogP 4.44, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): CC(C)(C)NS(=O)(=O)Cc1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)cccc12
InChIKey: NWKASBUYUDFDSN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.69, ALogP 5.04, HBA 4, HBD 3, PSA 104.37, QED 0.28
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CSS(=O)(=O)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: CKMBVOPSLGHEND-YDFTWFOHSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 594.8, ALogP 3.79, HBA 6, HBD 2, PSA 98.82, QED 0.31
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccncc3)nc3c2CC(N)CC3)cc1
InChIKey: CKXSRLUXTFDZCF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human topoisomerase 2alpha using supercoiled pBR322 DNA as substrate incubated for 60 mins by ethidium bromide dye based agarose gel electrophoresis method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 3.16, HBA 6, HBD 2, PSA 79.96, QED 0.74
Compound (SMILES): C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)CCNCC1
InChIKey: DKVZLFQFSZQJCN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 378.53, ALogP 5.42, HBA 6, HBD 2, PSA 49.84, QED 0.5
Compound (SMILES): COC(=O)c1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1
InChIKey: PWMYYSLRIXNELC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 559.54, ALogP 6.12, HBA 7, HBD 1, PSA 103.13, QED 0.33
Compound (SMILES): COc1ccc(-c2cnc3c4c(F)cccc4nn3c2)cc1
InChIKey: QDUXDDOMERYSJJ-UHFFFAOYSA-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-TN-5B1-4 insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by horse-radish peroxidase/Amplex Red coupled fluorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.3, ALogP 3.7, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CCn1c2ccccc2c2ccc(NCC(=O)N3CCCCC3)cc21
InChIKey: WCEUZVJNVIQHES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 335.45, ALogP 4.24, HBA 3, HBD 1, PSA 37.27, QED 0.77
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN[C@H]1C[C@@H]1c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCOCC1
InChIKey: QOJYYMJQSCNIGX-HXBJCGEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 5 hrs by One-Glo luciferase assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 648.85, ALogP 1.86, HBA 7, HBD 5, PSA 154.89, QED 0.15
Compound (SMILES): NC(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: DYWMHIUFQIYAMV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.71, ALogP 3.94, HBA 2, HBD 3, PSA 70.91, QED 0.68
Compound (SMILES): COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1
InChIKey: QKUOPPCKNIULIM-CJRSTVEYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.53, ALogP 3.12, HBA 8, HBD 3, PSA 123.7, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CCC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: CZJGYUVULOPGEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 658.7 nM (pChEMBL 6.179999828338623)
Descriptors: MW 416.55, ALogP 1.47, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): CO[C@H]1C[C@](CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: VYWKECFAYKXBQW-UKIBZPOASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 1495 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 0, PSA 98.85, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: RUHXXMOCSLYNBV-YRHYFRTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu opioid receptor expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1366.72
Compound (SMILES): NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: BZQGZAVHPZXJBL-UHFFFAOYSA-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 histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 234.18, ALogP 1.48, HBA 3, HBD 2, PSA 64.35, QED 0.83
Compound (SMILES): Cn1cc(-c2ccc(Cl)cc2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: OJQNFXZXVAXQCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 526, ALogP 4.95, HBA 5, HBD 4, PSA 122.01, QED 0.23
Compound (SMILES): CS(=O)(=O)N1C[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C[C@@H]1C(=O)NO
InChIKey: BZIYLYICROTDCU-DOTOQJQBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 5 min followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.52, ALogP 0.54, HBA 6, HBD 3, PSA 132.88, QED 0.44
Compound (SMILES): NC(=O)C1(NC(=O)c2cc(-c3ccc(F)cc3F)on2)CCN(C2CCCCC2)CC1
InChIKey: MPYQFUBVWWCKNM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.47, ALogP 3, HBA 5, HBD 2, PSA 101.46, QED 0.76
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCCCC(=O)NO)nn1
InChIKey: SSAKQDBVDKDWIF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 661.09, ALogP 5.72, HBA 11, HBD 4, PSA 165.41, QED 0.05
Compound (SMILES): c1ccc(CC2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: QYTGAJIAOUJEBF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 291.44, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccc(Oc2ccccc2)cc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: ZOZCRVUXLSCGQX-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.6, ALogP 3.92, HBA 7, HBD 1, PSA 79.82, QED 0.46
Compound (SMILES): FC(F)c1cc(C2CCCN(Cc3ccc4occc4c3)C2)n2ncnc2n1
InChIKey: BEOURKOWEYUKPI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 383.4, ALogP 4.19, HBA 6, HBD 0, PSA 59.46, QED 0.53
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: FSIFXQDHUWTUKW-DLXWRWKMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 65.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 924.03, ALogP -0.51, HBA 11, HBD 13, PSA 372.83, QED 0.03
Compound (SMILES): CN(CCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: DLYKFMRGKTUAFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 433.5, ALogP 5.04, HBA 6, HBD 2, PSA 83.14, QED 0.28
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3c(c2)OCCCO3)nc1NC1CC1
InChIKey: KDBZMDYBJJGQDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.34, ALogP 3.97, HBA 6, HBD 2, PSA 68.3, QED 0.85
Compound (SMILES): [O-][S+](CCNC1CCN(CC(O)Cc2ccccc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RCFWZPSHZMCPLU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 512.67, ALogP 4.46, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): C1=C(c2cc3c(Nc4ccc5scnc5c4)ccnc3s2)C2(CCOC2)NC1
InChIKey: BMTPENZMBSHGLM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 406.54, ALogP 4.8, HBA 7, HBD 2, PSA 59.07, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CN(C)[C@@]1(c3ccccc3)CCN(C2)C1
InChIKey: FLSQHFIODMJWMG-FQEVSTJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human Gi/G0-coupled mu opioid receptor expressed in human U2OS cells co-expressing EA-tagged beta-arrestin2 assessed as beta-arrestin 2 recruitment by PathHunter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.43, ALogP 3.24, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc(-c2cncnc2)c1
InChIKey: HRJIPNPMMDEUDH-SPTGULJVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 554.05, ALogP 4.75, HBA 6, HBD 2, PSA 117, QED 0.28
Compound (SMILES): Cc1c(O)c(=O)ccn1CC(=O)NCC(O)CNc1c2c(nc3ccccc13)CCCC2
InChIKey: MDIVNHDIRVJISM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.51, ALogP 1.88, HBA 7, HBD 4, PSA 116.48, QED 0.45
Compound (SMILES): Cc1cc2nc(N[C@@H]3CCOC3)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2cn1
InChIKey: IALMYBOXBJDJPT-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 = 47.9 nM (pChEMBL 7.320000171661377)
Descriptors: MW 440.5, ALogP 3.13, HBA 7, HBD 1, PSA 66.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2c2cc(-c3cccs3)cc(Nc3ccccc3)c12
InChIKey: VMXUNHJFSNCZRR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 368.46, ALogP 6.15, HBA 3, HBD 2, PSA 44.89, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: ATUNBSMOYSKFOO-JYOBDFOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1127.22
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CNCc3cc(Cl)ccc32)CC1
InChIKey: QNBAPJBWTWPGNI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.88, ALogP 3.46, HBA 3, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): O=C(c1cc2cccnc2n1-c1ccc(Cl)c(F)c1)N1CC(F)C1
InChIKey: WLPCDIQHRLBCBZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.75, ALogP 3.61, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): NC(CCCCB(O)O)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)C(=O)O
InChIKey: WUQQQEORFARHNR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human Arg1 using L-arginine as substrate after 60 mins by spectrophotometric analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 426.75
Compound (SMILES): O=C1NCc2cc(N(Cc3ccc(C4CCCCC4)cn3)C(=O)[C@H]3CCN3S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c(F)cc21
InChIKey: SSRNLIDISXGBRP-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 652.62, ALogP 5.2, HBA 5, HBD 1, PSA 99.68, QED 0.21
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: JKZHVZOYWUGHDK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.7, ALogP 5.3, HBA 3, HBD 3, PSA 74.35, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: REFJRKVFTFESKM-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 374.22, ALogP 5.74, HBA 3, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(N)n2nc(-c3ccncc3)nc12
InChIKey: SMBNMDIKDKGUNQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 20190 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.28, ALogP 0.95, HBA 8, HBD 1, PSA 108.29, QED 0.71
Compound (SMILES): CO[C@]12CCC3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RMRJXGBAOAMLHD-XBLLZRLESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.5315 nM (pChEMBL 9.270000457763672)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): Cn1c(=O)sc2cc(NC(=O)CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: CNUHEAXHZCDVLC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 409.56, ALogP 3.88, HBA 5, HBD 1, PSA 54.34, QED 0.67
Compound (SMILES): CC1(C)Cc2cc(OC3CCNCC3)ccc2-c2ncnc(N)c21
InChIKey: ZEANPAFMPLRIQO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1a (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 324.43, ALogP 2.69, HBA 5, HBD 2, PSA 73.06, QED 0.89
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn(C)c3C)c(Cl)cn2)C1
InChIKey: JLFRFPIPIGBBMO-UONOGXRCSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.89, ALogP 3.08, HBA 5, HBD 2, PSA 88.91, QED 0.84
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4cc(Cl)ccc43)nc(N)c21
InChIKey: RMQPTENEQUQKPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.81, ALogP 3.78, HBA 6, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): c1ccc(CNCC[C@@H]2CCC[C@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-RXVVDRJESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1cc2c(cc1CN1CC(C(=O)O)C1)CCc1c-2noc1-c1noc(-c2ccccc2)c1C(F)(F)F
InChIKey: BWYVMNPEGWZYBY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 509.48, ALogP 5.61, HBA 6, HBD 1, PSA 92.6, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-n2nc(-c3ccco3)cc2-n2cc(CNc3ccc([N+](=O)[O-])c4nonc34)nn2)cc1
InChIKey: LLTXARCQIUWLCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 513.43, ALogP 3.47, HBA 13, HBD 2, PSA 193.06, QED 0.22
Compound (SMILES): Oc1cc2c(cc1C(c1ccccc1)N1CCCCC1)OCO2
InChIKey: WXERBCAJTBAWGU-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.38, ALogP 3.7, HBA 4, HBD 1, PSA 41.93, QED 0.94
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C(=O)Nc2n[nH]c3cc(-c4cc(OC)cc(OC)c4)ccc23)c1
InChIKey: IFNXTUZKUXMHSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 456.5, ALogP 5.01, HBA 5, HBD 3, PSA 105.34, QED 0.34
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN(C)S(C)(=O)=O)c(C=O)nc32)ncc1C#N
InChIKey: QHHNXXQTDZYPIK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.55, ALogP 2.32, HBA 8, HBD 1, PSA 145.59, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3ccc(F)cc3)n2)C1
InChIKey: RELQGJJPCARXQK-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 469.56, ALogP 4.55, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): Cc1cccc(Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: UOOSZOPHVXNGMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 318.5 nM (pChEMBL 6.5)
Descriptors: MW 489.99, ALogP 5.44, HBA 6, HBD 2, PSA 102.9, QED 0.34
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCC2CNC2)cc1
InChIKey: GGBUXQORVSTZEI-XGMIRAJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.61, ALogP 3.8, HBA 4, HBD 3, PSA 79.46, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: PXTNRVWBROJZRU-MQQKSQFKSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2216.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1
InChIKey: XWODQVAGGMKWTP-WUTDNEBXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 513.6, ALogP 3.44, HBA 8, HBD 2, PSA 122.37, QED 0.36
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccc(F)cn3c2=O)cc1F
InChIKey: ZDHDPKGASOZQFA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 346.34, ALogP 1.96, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
InChIKey: WUOFCZPJKYPFBV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 633.04, ALogP 4.94, HBA 11, HBD 4, PSA 165.41, QED 0.08
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCNC(=O)[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: AYTRORKWARLPMC-HNNXBMFYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of recombinant full-length C-terminal his-tagged mouse CHIT1 expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N"-triacetylchitotrioside as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.89, ALogP 1.05, HBA 6, HBD 3, PSA 103.17, QED 0.72
Compound (SMILES): Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C5CC5)CC4)c3)cc2c1
InChIKey: JMMFCWMGIQZGQW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 453.55, ALogP 3.57, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: OFSHQSOIPYXKQN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant full length human HDAC3 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 362.45, ALogP 2.58, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): O=c1c2cc(Cl)ccc2n2c(=S)[nH]nc2n1CCC(F)(F)F
InChIKey: FRGSZPKQZLHMCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.74, ALogP 3.31, HBA 5, HBD 1, PSA 55.09, QED 0.72
Compound (SMILES): NCC[C@@H]1CCCN1C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VXDZQEMICWJXQW-UOYPZJKHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 363.42, ALogP -1.16, HBA 10, HBD 4, PSA 148.57, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: KJDLSZXXWPOVFP-WCWDXBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.46, ALogP 3.35, HBA 8, HBD 2, PSA 141.09, QED 0.5
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: IUQCUPONKHCDCN-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 2214 nM (pChEMBL 5.659999847412109)
Descriptors: MW 559.72, ALogP 4.48, HBA 10, HBD 2, PSA 113.33, QED 0.41