lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in IFNgammaX production measured after 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4ccccc4)c(F)cc3F)cc1CC2
InChIKey: VCNQDJGBRSYAHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 571.58, ALogP 4.37, HBA 6, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccncc21)NCc1ccccn1
InChIKey: GBWPNQMIJWWQOK-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CNc1cc(-c2nnc(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)n2C)ccn1
InChIKey: CZLRMNGEEMKLTH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 463.49, ALogP 3.74, HBA 7, HBD 3, PSA 96.76, QED 0.37
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4ccccc4c3)C2)n2ncnc2n1
InChIKey: TXIOKRWXRUIBEA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Enzymatic Assay: An IMAP TR-FRET-based phosphodiesterase assay was developed using the PDE2A isoform. IMAP technology is based on high-affinity binding of phosphate by immobilized metal (MIII) coordination complexes on nanoparticles. The IMAP binding reagent recognizes phosphate groups on AMP or GMP generated from cAMP or cGMP in a PDE reaction. Cyclic nucleotides that carry a phosphodiester bond and not a free phosphate are not recognized by the binding reagent. The time resolved fluorescence resonance energy transfer (TR-FRET) is afforded by a Terbium (Tb)-Donor pre-bound to the nanoparticles. FRET occurs when the fluorescent-labeled AMP or GMP product of a PDE reaction binds and comes into close proximity to the Tb-Donor complex. Due to the long lifetime of Tb fluorescence, detection can be run in time-resolved mode to reduce or eliminate interference from auto-fluorescent compounds.The IMAP TR-FRET PDE2A assay was performed in 1536-well white plates. A total of 250 pg per well of FLAG-tagged PDE2A1 (amino acids 2-941) was dispensed in 2.5 μL IMAP assay buffer consisting of 10 mM Tris pH 7.2, 10 mM MgCl2, 1 mM DTT, and 0.1% fatty acid free BSA. 30 nL of compound was then added from 1 mM stocks in DMSO using a Kalypsys Pintool. Plates were incubated for 5 min at room temperature before dispensing 1.5 μL of 533 nM FAM-cAMP substrate for a final concentration of 200 nM. Following a brief centrifugation, plates were incubated for 30 min at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent Tb complex to each well which was prepared according to manufacturer's recommendations (Molecular Devices). Plates were incubated an additional 90 minutes at room temperature and read on a Viewlux plate reader. All compounds were solvated at a concentration of 10 mM in DMSO and tested in 11-point half-log dose-response. Curve fitting and IC50 values were determined using a standard four parameter fit.PDE2
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 371.44, ALogP 3.61, HBA 5, HBD 0, PSA 63.39, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HSYVTXFSECOLED-OUZQGACWSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1043.33
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-REWPJTCUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: CSE-HRP surface expression (Cell surface expression-horseradish peroxidase) assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): O=C(CS)NCCCCCOc1c(Cl)cc(Cl)c2cccnc12
InChIKey: OCOQDWVMQBJASP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 373.31, ALogP 4.14, HBA 4, HBD 2, PSA 51.22, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
InChIKey: RFAZNTABYJYOAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.34, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.55
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)ccc1Cl
InChIKey: NJRPPUQVWVTRFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human full-length nNOS expressed in Escherichia coli BL21(DE3) assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.84, ALogP 4.08, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C)cc2Cl)c(C)n1
InChIKey: BIQNBHANPGMDHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 418.93, ALogP 6.11, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCCC2)cc1O
InChIKey: NLRFSYNVNHYLHO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 263.34, ALogP 2.46, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YKHXIOLVCGUEDM-HVUWTQPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.64, ALogP 3.05, HBA 7, HBD 3, PSA 93.47, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCO[C@H]1c1ccccc1)n2CCN1CCOCC1
InChIKey: HMMXTPNGIWNLQA-KCWPFWIISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 472.59, ALogP 4.89, HBA 7, HBD 0, PSA 65.55, QED 0.4
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: BORZGMIULSSTBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 23510 nM (pChEMBL 4.630000114440918)
Descriptors: MW 546.62, ALogP 4.5, HBA 8, HBD 1, PSA 99.47, QED 0.24
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@H]1O
InChIKey: LHFFQLLRDGRGPF-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): N#Cc1cccc2c(-c3ccnc(N)c3)c[nH]c12
InChIKey: HGLSEFGQBJTBQC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 234.26, ALogP 2.68, HBA 3, HBD 2, PSA 78.49, QED 0.68
Compound (SMILES): CCOP(=O)(OCC)C(CS)CCCc1ccccc1
InChIKey: RHKOOINEHDMYOQ-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.4, ALogP 4.57, HBA 4, HBD 1, PSA 35.53, QED 0.51
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc4ccccc4c3)cc2NC1=O
InChIKey: WYURXJFRAJFANM-HHHXNRCGSA-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 610.67, ALogP 4.86, HBA 8, HBD 3, PSA 135.3, QED 0.21
Compound (SMILES): COc1cc(CN)ccn1
InChIKey: UQAHBOKPZNLKRF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 138.17, ALogP 0.55, HBA 3, HBD 1, PSA 48.14, QED 0.65
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2ncc3nnn(C4CCCC4)c3n2)cc1)NO
InChIKey: KIAUDAJEMQMSHD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 466.55, ALogP 3.86, HBA 9, HBD 4, PSA 146.95, QED 0.19
Compound (SMILES): c1ccc(-c2ccccc2-c2cn(CCCCCCCn3cc(-c4cccnc4)nn3)nn2)cc1
InChIKey: GWXTYKSSKFUQSP-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacterial expression system using nicotinamide as substrate after 1 hr by fluorescence based NMNAT-3 enzyme coupled assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 463.59, ALogP 5.92, HBA 7, HBD 0, PSA 74.31, QED 0.23
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)C2CCOCC2)CC1
InChIKey: YJWQWINGLUBSRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.54, ALogP 2.13, HBA 9, HBD 1, PSA 117.85, QED 0.47
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DVLXULKETFKWBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIKey: UVIPRXRAXQIZPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.65, ALogP 4.61, HBA 9, HBD 0, PSA 66.21, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: XURALSVDCFXBAX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 625.69, ALogP 5.53, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)N(CCO)CCO)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: GXRBTBDBIQROEG-SJABJUGFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 988.6 nM (pChEMBL 6)
Descriptors: MW 937.18, ALogP 3.05, HBA 15, HBD 5, PSA 239.13, QED 0.1
Compound (SMILES): N#Cc1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIKey: XZPCJNBISCDOGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 576.77 nM (pChEMBL 6.239999771118164)
Descriptors: MW 295.05, ALogP 2.34, HBA 5, HBD 0, PSA 97.14, QED 0.46
Compound (SMILES): CCN1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@@](C)([C@@H](OC)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4C1(O)C(=O)O2
InChIKey: YAGFBEMQDGQRCE-PHBBHMBZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 435.56, ALogP 1.34, HBA 7, HBD 2, PSA 88.46, QED 0.65
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-IBGZPJMESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): c1ccc2c(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)cccc2c1
InChIKey: QTILXTTYIGTLDB-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 340.39, ALogP 4.28, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SKZLQDFIQFTGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 92.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 329.38, ALogP 1.32, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): Cn1ncc2cc([C@@H]3CN(C(=O)[C@H]4CC[C@H](CN)CC4)C[C@H]3c3ccc(C#N)cc3)ccc21
InChIKey: FQFROTZTBDDBKL-VBCPDFOISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 441.58, ALogP 3.92, HBA 5, HBD 1, PSA 87.94, QED 0.66
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-KHQVEZJSSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Boc-Leu-Arg-Arg-AMC substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cccc(NS(=O)(=O)c3ccccc3F)c2)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: LGOXTILYMMUQCK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (333 to 460 residues) (unknown origin) using histone H4 peptide as substrate preincubated for 15 mins followed by addition of substrate measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 582.64, ALogP 4.23, HBA 9, HBD 1, PSA 128.84, QED 0.29
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1
InChIKey: AEGUMSWRCVNPKS-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of cytoplasmic recombinant human His-tagged FGFR3 (399 to 806 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 661.21, ALogP 4.67, HBA 9, HBD 1, PSA 106.61, QED 0.37
Compound (SMILES): O=C(O)c1cc2nc(N3CCOCC3)nc(N3CCOCC3)c2s1
InChIKey: LYAOGFDLXPWLNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 350.4, ALogP 1.06, HBA 8, HBD 1, PSA 88.02, QED 0.88
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC(C)(C)C)cc3)c12
InChIKey: AMJCVYCYAYKTTP-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 = 1416 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.4, ALogP 3.85, HBA 3, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCO)c2ccccc12
InChIKey: XJEDQGDGQHKXJI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.51, ALogP 4.11, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3[nH]ncc3Cl)c2C(N)=O)C(C)(C)O1
InChIKey: MONKIBDJQYLVJG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 382.87, ALogP 3.06, HBA 5, HBD 3, PSA 110.1, QED 0.76
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XFQQKFNFMHVKGP-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 573.68, ALogP 4.46, HBA 10, HBD 2, PSA 124.23, QED 0.42
Compound (SMILES): O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: AOUHSICIWMGARK-ICMABZSESA-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.57, ALogP 3.32, HBA 5, HBD 0, PSA 54.37, QED 0.39
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccc(Cl)cc3)c12
InChIKey: CFBSDXZYGNDXOR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
InChIKey: MTILPOMEZWINDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 533.61, ALogP 4.66, HBA 8, HBD 2, PSA 107.37, QED 0.17
Compound (SMILES): C[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): O=C(O)c1ccnc2cc(C(OCCCN3CCCCC3)c3ccccc3Cl)[nH]c12
InChIKey: MNARMTUGWVPRGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 427.93, ALogP 4.9, HBA 4, HBD 2, PSA 78.45, QED 0.5
Compound (SMILES): NCc1ccnc(Oc2cccc(C(=O)N3CCc4ccccc4C3)c2)c1
InChIKey: MAPGRQSVGRBDGP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: PRQMBGDYXWVEHE-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.35, ALogP 1.37, HBA 8, HBD 2, PSA 128.08, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: YQLOICCICWDZNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 40950 nM (pChEMBL 4.389999866485596)
Descriptors: MW 471.51, ALogP 4.95, HBA 7, HBD 1, PSA 117.58, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CC=CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LGZMOIBKWSJFQT-LADGPHEKSA-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 481.57, ALogP 3.58, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): Cc1c(C(=O)NC(CO)Cc2ccccc2)nc2ccc(Cl)cc2c1O
InChIKey: SMKYYKKGDKGDEM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 370.84, ALogP 3.24, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BBBNOGAOTKAXSX-CLYVBNDRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 552.56, ALogP 5.64, HBA 7, HBD 3, PSA 135.5, QED 0.28
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)cc1
InChIKey: XKTODFJLZWCJKL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 399.81, ALogP 4.9, HBA 3, HBD 2, PSA 75.63, QED 0.62
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C)CC4)n[nH]c2c1
InChIKey: QDWOYBVROAQKIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.46, ALogP 3.88, HBA 4, HBD 3, PSA 80.83, QED 0.51
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
InChIKey: UVWVLVQOGNGGEO-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 6.01, HBA 6, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCCC(C(=O)NO)C3)cc2)c2ccccc2n1
InChIKey: XSIJTFSBVQCKHM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in NHEK assessed as reduction in LPS/TPA-stimulated TNFalpha production preincubated for 1 hr followed by LPS/TPA stimulation for 24 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.54, ALogP 3.03, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: KJWIEMGIWYUATF-LHSJRXKWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 438.42, ALogP 4.91, HBA 3, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccncc1)C(=O)O
InChIKey: BIXPIIQDABTEGZ-PEHGTWAWSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 274.21, ALogP 0.14, HBA 5, HBD 4, PSA 133.74, QED 0.54
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: AABBLHFMQYNECK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 499.59, ALogP 2.02, HBA 8, HBD 1, PSA 117.11, QED 0.62
Compound (SMILES): Cn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIKey: LTTBKIXEMZXGLB-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW480 cells assessed as reduction in IFN-gamma induced STAT1 phosphorylation at Ser727 residues preincubated for 2 hrs followed by IFN-gamma addition measured after 1 hr by In-cell western assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.5, ALogP 2.55, HBA 7, HBD 2, PSA 98.3, QED 0.6
Compound (SMILES): CN1C(=O)[C@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: NBCIAFOHMTVBLS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 577.61, ALogP 4.43, HBA 7, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(C3CCCCC3)c2)cc1
InChIKey: IDDPLMRULNJWFB-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.54, ALogP 5.27, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(OC)c1
InChIKey: JSBBJYKDXCLNSI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to recombinant human IL-2 by SPR assay
Measurement: Kd = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 564.71, ALogP 4.74, HBA 10, HBD 1, PSA 113.16, QED 0.17
Compound (SMILES): COc1cc(OC)cc(/C(=N\NC(N)=S)c2cccc(Br)c2)c1
InChIKey: ALVUSAXPVWNRAP-CYVLTUHYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin-B using Z-RR-AMC as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by fluorometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.29, ALogP 3.05, HBA 4, HBD 2, PSA 68.87, QED 0.46
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccccc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: UNGIHVFLYCNCJG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 552.37, ALogP 2.58, HBA 7, HBD 6, PSA 200.95, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(N4CCOCC4)nc(N4CCOCC4)c3s2)CC1
InChIKey: UNPZETDLJLTYRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) expressed in baculovirus infected Sf21 insect cells assessed as reduction in ULight-4E-BP1 phosphorylation after 30 mins by lance ultra assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 482.63, ALogP 0.44, HBA 10, HBD 0, PSA 91.34, QED 0.6
Compound (SMILES): COc1ccc2cccc([C@H](CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-LBPRGKRZSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2cc(F)ccc21
InChIKey: QACAWHYVAUXFTN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.25, ALogP 2.76, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): CN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: UUNTYTISUDJKHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.35, ALogP 2.41, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): COc1ccc([C@@H]2C(=O)N([C@H]3CC[C@H](N)CC3)[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: QQJNACDYKNZCPI-LGGPRVQUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3(1-21)K4(Me1) biotin peptide as substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.47, ALogP 3.5, HBA 4, HBD 1, PSA 79.35, QED 0.83
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccncc4)C3)c(N)c2c1C
InChIKey: CISKUOUBMUXVOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 382.45, ALogP 1.54, HBA 7, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCN(C)CC1
InChIKey: VAZRMIYYNLWTFH-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ncn(CC(F)(F)F)n2)CC1
InChIKey: XHKFAGUYZWCZRZ-BFLUCZKCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.61, ALogP 3.2, HBA 7, HBD 2, PSA 86.52, QED 0.45
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(Br)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: XXAVMCPRJUMLMZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.33, ALogP 2.71, HBA 6, HBD 1, PSA 96.83, QED 0.64
Compound (SMILES): Cc1cncc(Cc2csnc2-c2ccccc2)c1
InChIKey: CSSLOACZKCDURJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 266.37, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Br)cn5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc21
InChIKey: LBTRYOOWSNZONU-YAIPVLFQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Time dependent inhibition of CYP2C8 in human liver microsomes after 5 mins by LC-MS/MS analysis
Measurement: Ki = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 829.7, ALogP 4.2, HBA 13, HBD 5, PSA 211.15, QED 0.1
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1C#N
InChIKey: QUCZEJFPUIVCKW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor expressed in African green monkey CV-1 cells after 17 hrs by ARE luciferase reporter gene assay
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 223.24, ALogP 2.14, HBA 4, HBD 1, PSA 72.74, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: IMPXBWVTYSVBEU-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 394.92, ALogP 3.94, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C(O)C[C@@H]1COC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: GXUZUPUMLJASRP-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1
InChIKey: GYLDACZMSVODDY-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.35, ALogP 5.19, HBA 6, HBD 3, PSA 109.14, QED 0.16
Compound (SMILES): CCOc1cc(C(=O)N2CC3(CC(c4ccc(C(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: ZAGJGIXYGGIGHV-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 518.54, ALogP 5.01, HBA 6, HBD 1, PSA 97.66, QED 0.45
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: UNADDDJVDIJZPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 523.56, ALogP 4.87, HBA 5, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): CC(C)C[C@@H](N)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: AUOBIBBRTBVGBO-GFCCVEGCSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated recombinant human Nav1.5 expressed in HEK293 cells at holding potential of -150 mV by PatchXpress automated electrophysiology method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 279.77, ALogP 3.31, HBA 4, HBD 1, PSA 64.94, QED 0.91
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)NC(=[Se])Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BGJZPUFLWVDVLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 440.34
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(N=[N+]=[N-])cc3)n2)c1
InChIKey: IMXDQRSAJHCBIT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 3 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.41, ALogP 4.53, HBA 7, HBD 1, PSA 130.69, QED 0.28
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CC(C)C
InChIKey: JWDYUYAEXSMGCJ-JOCHJYFZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.53, ALogP 4.62, HBA 4, HBD 1, PSA 41.29, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCN1CCc2ccccc2C1
InChIKey: IPVNWUJUODYTSJ-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.71, ALogP 6.02, HBA 4, HBD 0, PSA 42.01, QED 0.24
Compound (SMILES): CCO[P@](=O)(SCC)c1ccccc1
InChIKey: WYIYLVMTBPAZLA-ZDUSSCGKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BChE using butyrylthiocholine iodide as substrate measured for 30 secs by Ellman's method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 230.27, ALogP 3.29, HBA 3, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(C)(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YGOQWRZMIUREIC-ZIZPCHOKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b 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 1004.18
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4cccc(F)c4)oc23)[C@H](O)C1
InChIKey: PZXBPUJVINVNLU-UUHFFZMRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as substrate after 30 mins in presence of [33P]-gamma-ATP by filter binding assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.43, ALogP 3.29, HBA 6, HBD 3, PSA 94.14, QED 0.61