lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cccc(NC(=O)c2ccccc2NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: PGUNDTXQCOOBCT-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 = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 403.44, ALogP 5.05, HBA 4, HBD 2, PSA 101.34, QED 0.43
Compound (SMILES): O=C(NCCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: GENQDXIOMAGYQA-UNMCSNQZSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Inhibition of bovine GRK1 (1 to 535 residues) after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.54, ALogP 3.69, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CCCCN1CCCN(CCCCc2ccccc2)[C@@H](Cc2ccccc2)C1
InChIKey: ZPUBCRQZFXUZEO-SANMLTNESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.6, ALogP 5.43, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(C4CC4)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: IURUTOVWVWABKK-HNNXBMFYSA-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 415.42, ALogP 3.71, HBA 5, HBD 0, PSA 63.39, QED 0.65
Compound (SMILES): O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
InChIKey: MDCKIUURCNVTTJ-ZMHPAJMFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human GCase assessed as formation of 4-methylumbelliferone from 4-methylumbelliferyl alpha-D-glucopyranoside at pH 7 in presence of beta-cyclodextrin by luminescence spectrophotometry
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 565.46, ALogP 1.13, HBA 6, HBD 5, PSA 114.29, QED 0.15
Compound (SMILES): CC[C@]1(C(=O)NO)CCC[C@H]1NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: VIJDVTZXENDHBS-NOZRDPDXSA-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 483.59, ALogP 3.85, HBA 6, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1ccc(Cl)nc1
InChIKey: HEQKENNULKMLBZ-SECBINFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 254.72, ALogP 0.48, HBA 3, HBD 3, PSA 72.24, QED 0.68
Compound (SMILES): Cl.NCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIKey: FFOZAKNTNIPCAR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 533.7, ALogP 6.97, HBA 5, HBD 1, PSA 74.82, QED 0.21
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3)CC2)n1
InChIKey: RMLGDXMULTYVKN-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 410.95, ALogP 3.75, HBA 5, HBD 2, PSA 74.07, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=N)N)cn2)n1
InChIKey: FBELHNGFKZMHPL-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 T (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD8
Assay: Binding affinity to N-terminally 6xHis-Smt3 tagged FANCL RING fused human Ube2T C86K/K91R/K95R mutant expressed in Escherichia coli by ITC method
Measurement: Kd = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 215.26, ALogP 1.17, HBA 4, HBD 2, PSA 80.58, QED 0.58
Compound (SMILES): O=C(O)c1cc2cc(Br)c(O)cc2oc1=O
InChIKey: LZARJDZEFFIBBM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.05, ALogP 1.96, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC1CCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: NCUORJJREIZBKI-XKCBZBSRSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.42, ALogP 1.92, HBA 4, HBD 4, PSA 81.59, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: OTIXLTRXSJVNSB-RZGVDQIZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1582.67
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3)ccc12
InChIKey: PGJNVUTWWBWVFA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.41, ALogP 4.41, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)cc4)cc23)CC[C@]1(C)N
InChIKey: QLROJTIFNPWVSN-GCJKJVERSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.48, ALogP 3.56, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): COCCNc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1
InChIKey: XOTVNZANRPURFC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 252.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 566.63, ALogP 4.26, HBA 7, HBD 2, PSA 82.62, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: ULXGLXJTBZYSRE-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.97, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): C[N+]12CCC[C@H]1c1cc3c(cc1CC2)OCO3.[I-]
InChIKey: WTWBYKLODFKUNB-VPCQFMPWSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.3, ALogP 2.25, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O
InChIKey: WFCPQMAYBTUYAR-IBGZPJMESA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged CECR2 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.57, ALogP 4.12, HBA 4, HBD 1, PSA 61.34, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)N1.Cl
InChIKey: PJQGOUVTIKZTOU-QUQQOIKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.49, ALogP 2.14, HBA 5, HBD 3, PSA 79.82, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)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: ANBAJRAFMGTRIJ-FXRUNAACSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1061.39
Compound (SMILES): O=C(NCC(=O)N1CCCC1)Nc1cc2ccncc2cc1F
InChIKey: JDUZHDYFRLEGJA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to beta galactosidase fused human PRMT3 (211 to 531 residues) expressed in human HEK293 cells after 6 hrs by InCELL hunter assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 316.34, ALogP 2.12, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: XPILIRKQJUBSIN-ROUUACIJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 457.41, ALogP 4.66, HBA 3, HBD 2, PSA 51.37, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(F)c3)CC2)CC1
InChIKey: CHBRLPNCHAUHGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.63, ALogP 3.99, HBA 5, HBD 0, PSA 56.75, QED 0.53
Compound (SMILES): C[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-NSHDSACASA-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 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COC(=O)C[C@H]1Cc2ccccc2[C@@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: FMXAKFKRYBIZNH-ISKFKSNPSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.53, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1ncccc1Cl)c1cccc(-c2ncccc2C(F)(F)F)c1
InChIKey: WRIZTMCLCILPFZ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress automated electrophysiology method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.85, ALogP 7.75, HBA 3, HBD 1, PSA 54.88, QED 0.28
Compound (SMILES): CN(C(=O)/C=C/c1ccccn1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZJASEBSULXBDDN-YSLOLIGCSA-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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCCCCOc1nc2cc(C(=O)O)ccc2c2cnccc12)C(=O)O
InChIKey: RKEWCXHKVREYAK-ZBZKAUHLSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 1215.15
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)NCCN2CCOCC2)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: LBLQYFAAXKKACA-APHWECTBSA-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 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 962.23, ALogP 3.68, HBA 15, HBD 4, PSA 219.93, QED 0.12
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccc2ccnn2c1
InChIKey: DRNRCLNUHIQXOJ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: OHYKBKMBQBRLSI-GUYCJALGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-NSHDSACASA-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): COc1ccc(C2C[Se]c3ccc(Cl)cc3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RMODCRJTRNQQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 492.89
Compound (SMILES): O=C(CCCCCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO
InChIKey: AZBPOTYBYHEXEU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human HL60 cells assessed as reduction in C-myc production after 24 hrs by ELISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.45, ALogP 2.83, HBA 7, HBD 4, PSA 142.12, QED 0.22
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(Cl)cc3)cc2C(F)(F)F)n1
InChIKey: MCQOZQWICARRLB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 373.74, ALogP 4.37, HBA 5, HBD 1, PSA 68.01, QED 0.74
Compound (SMILES): Nc1nccn2c([C@@H]3CCCN(C4CCOCC4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIKey: LSJWYMSFUWBGPN-GOSISDBHSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 583.59, ALogP 5.14, HBA 8, HBD 2, PSA 110.67, QED 0.31
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: CHKKEHLWCRGKNN-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 586.81, ALogP 3.23, HBA 7, HBD 6, PSA 200.95, QED 0.18
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: VFDXUOWDAVISKY-UPVQGACJSA-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 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.59, ALogP 3.81, HBA 6, HBD 2, PSA 108.83, QED 0.39
Compound (SMILES): CNC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: NMNYSZNUZSUUKA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.54, ALogP 5.51, HBA 4, HBD 3, PSA 87.3, QED 0.34
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)c3ccc(NC(C)=O)cc3)n2)c1
InChIKey: NDEVHFDDTBQMTI-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 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.45, ALogP 3.55, HBA 7, HBD 2, PSA 111.03, QED 0.49
Compound (SMILES): COc1c(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2)c1Cl
InChIKey: DJCPYTGQXWYAQU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse 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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.05, ALogP 5.51, HBA 6, HBD 1, PSA 74.6, QED 0.52
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc([C@@H](O)C3COC3)c(Cl)c2C1=O
InChIKey: HOFBNXGXIBQPDO-IBGZPJMESA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 453.32, ALogP 2.88, HBA 5, HBD 2, PSA 91.86, QED 0.73
Compound (SMILES): O[C@H]1CC[C@H](Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C(F)(F)F)cc2Cl)CC1
InChIKey: YRZDAKBPGIMLEY-WKILWMFISA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.9, ALogP 5.7, HBA 5, HBD 1, PSA 59.65, QED 0.52
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CCCCC2)C1
InChIKey: RPPZFLDVCMAGFX-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.48, ALogP 1.25, HBA 5, HBD 2, PSA 94.22, QED 0.83
Compound (SMILES): O=C(OCCN1CCOCC1)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: NARYQSBNVNMWTO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human N-terminal MDMx (1 to 134 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.49, ALogP 6.68, HBA 6, HBD 1, PSA 72.38, QED 0.2
Compound (SMILES): Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)ccc21
InChIKey: PKAHAABFUSYZKX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 14500 nM (pChEMBL 4.839000225067139)
Descriptors: MW 357.37, ALogP 2.83, HBA 5, HBD 0, PSA 64.31, QED 0.49
Compound (SMILES): Clc1cnc(NC2=NCC3(CN4CCC3CC4)N2)nc1
InChIKey: CTLJZHZMSDJOSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 292.77, ALogP 0.97, HBA 6, HBD 2, PSA 65.44, QED 0.81
Compound (SMILES): Cn1cc(-c2cccc(N3Cc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: SVOBTXZWDBHNQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.58, ALogP 4.54, HBA 7, HBD 2, PSA 100.35, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: LVYIYYGXSDQMMQ-HMIZNXJWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCOR binding to recombinant biotinylated SUMO-tagged BCL6 BTB domain (5 to 129 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1765.08
Compound (SMILES): CCOCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1
InChIKey: CNIOXRPTZYLDHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.54, ALogP 3.02, HBA 8, HBD 2, PSA 116.43, QED 0.52
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccncc3)n2)c1
InChIKey: KLAGFSAJHFLLEN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 (unknown origin) ATPase activity expressed in baculovirus infected high five cell membranes by ascorbic acid/ammonia molybdate reaction-based colorimetric analysis
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 292.34, ALogP 3.6, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccccc3Cl)CC2)n1
InChIKey: XZXJAFDALHMBFW-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of full length recombinant C-terminal His-taged human CHIT1 expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N',N''-diacetylchitotrioside as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 445.4, ALogP 4.41, HBA 5, HBD 2, PSA 74.07, QED 0.56
Compound (SMILES): COc1cccc(-c2cc(C(=O)OCCOc3cc(=O)oc4ccccc34)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: XHKFFJSTNFVKSY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 561.57, ALogP 3.54, HBA 10, HBD 1, PSA 152.95, QED 0.16
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)NNC3CCCC3)cc2)cc1
InChIKey: JSLXXJSLFBEJKV-LJAQVGFWSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.66, ALogP 4.01, HBA 5, HBD 5, PSA 124.35, QED 0.18
Compound (SMILES): C[C@H]1[C@@H](O)C(C)(C)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: RAPWOVFIXOTCEX-QPUJVOFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human AR expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 278.74, ALogP 2.33, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](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: FJOIPJVSFINOEV-OWKUVMJRSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1029.3
Compound (SMILES): Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: FEZWMODTJDYEGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 342.31, ALogP 3.5, HBA 5, HBD 1, PSA 77, QED 0.73
Compound (SMILES): CN1C=CC(C2SC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: DRCADYFALBQAEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX-2 in rat peritoneal macrophages assessed as reduction in PGE2 production using radiolabelled-arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 8079 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.45, ALogP 3.21, HBA 5, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)c1
InChIKey: WOWCIXUPGGJLRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.69, ALogP 7.35, HBA 7, HBD 3, PSA 100.94, QED 0.16
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1F
InChIKey: FZKBURHURAROOS-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 600.45, ALogP 6.26, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): Cl.NCCCN1N=C(CCc2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: ALDOCQDJLIRRJM-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.6, ALogP 5.67, HBA 4, HBD 2, PSA 82.16, QED 0.34
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCNCC1
InChIKey: SZFRSFXIUBUESD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.41, ALogP 1.46, HBA 8, HBD 2, PSA 100.34, QED 0.56
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2=O
InChIKey: AUSFXKQDZJPCTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 424.48, ALogP 3.23, HBA 7, HBD 0, PSA 81.23, QED 0.64
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(F)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XLCBJZCNPXZIGH-RGENBBCFSA-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 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 352.21, ALogP 0.5, HBA 7, HBD 5, PSA 184.22, QED 0.26
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: BUDSAEMPVYFKML-DNVJHFABSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.55, ALogP 3.05, HBA 4, HBD 4, PSA 135.51, QED 0.33
Compound (SMILES): Cc1cccc(COc2cc(=O)n3c(n2)COC[C@H]3Cc2ccccc2)n1
InChIKey: YNSSLYBREVKLTK-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEPy from human mGlu5 expressed in HEK293FT cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.42, ALogP 2.84, HBA 6, HBD 0, PSA 66.24, QED 0.7
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)[C@@H]2CCN(C(=O)OCc4ccccc4)[C@@H]3C2)CC1
InChIKey: KOXOJJKEOCSXOJ-ATIYNZHBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.58, ALogP 4.96, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@]3(O)C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIKey: PGGXYVFZACPWGT-NOURSWRJSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.56, ALogP 0.87, HBA 8, HBD 4, PSA 158.16, QED 0.2
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3CCC[C@@H](N)C3)nn2-c2ccc(C#N)cc2)n(C)n1
InChIKey: OWCMGGAIZOANBS-QGZVFWFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Reversible inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli by SPR analysis
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.49, ALogP 1.93, HBA 8, HBD 1, PSA 114.99, QED 0.68
Compound (SMILES): Cc1cc(COc2cc(C(=O)N3C[C@H]4CCCN[C@H]4C3)nn2-c2ccc(C#N)cc2)on1
InChIKey: MZNBHROWSGSIRC-UTKZUKDTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal truncated LSD1 (151 to 852 residues) expressed in Escherichia coli using Histone H3(1 to 21)K4(Me1) biotin peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.48, ALogP 2.44, HBA 8, HBD 1, PSA 109.21, QED 0.66
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1
InChIKey: PSQIBGZSYGJJIH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using arachidonoyl-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 469.38, ALogP 5.57, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=c1oc2ccc(F)c(F)c2cc1CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cc4c(F)c(F)ccc4oc3=O)[C@H]2O)[C@@H]1O
InChIKey: KHVKEXGUGVYGIL-PYAGTSGQSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 778.7, ALogP 1.19, HBA 16, HBD 6, PSA 218.72, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: HIILIQMWCQCLLY-VNACGOBZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 849.01, ALogP 1.41, HBA 8, HBD 9, PSA 265.17, QED 0.05
Compound (SMILES): Cc1c(-c2nc3ccccc3nc2N=O)cnn1-c1ccccc1
InChIKey: AHGWAVMHPJUVTK-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 by colorimetric enzyme immune assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 315.34, ALogP 4.19, HBA 6, HBD 0, PSA 73.03, QED 0.53
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12
InChIKey: HKICNYCLWXIZTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.32, ALogP 3.45, HBA 6, HBD 1, PSA 81.41, QED 0.56
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc([N+](=O)[O-])cc3c(=O)c2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MUANCYDZXSNIHY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 424.38, ALogP 6.1, HBA 3, HBD 1, PSA 76, QED 0.32
Compound (SMILES): CS/C(N)=N\C(=N/S(=O)(=O)c1ccc(I)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: BBRNYVQWGLOYBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 637.96, ALogP 5.17, HBA 4, HBD 1, PSA 100.48, QED 0.24
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JYXFUDLFIKACLQ-ZZIILLBDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 934.11, ALogP -0.08, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2csnc2-c2ccc(Cl)cc2)c1C
InChIKey: TWJRALVZUZRXFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.92, ALogP 5.68, HBA 4, HBD 1, PSA 59.42, QED 0.55
Compound (SMILES): Cc1nn(C)cc1-c1nsc(Nc2ccc(C(=O)N3C4CCC3CN(c3ncc(C(F)(F)F)cn3)C4)cn2)n1
InChIKey: MICKHMFMLIDUHK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at recombinant rat TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 556.58, ALogP 3.69, HBA 11, HBD 1, PSA 117.85, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2Cc2ccccc2)c1
InChIKey: FWMXEMJWMMWNTC-PXDATVDWSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells in presence of (+)-pentazocine by PDSP assay
Measurement: Ki = 1548 nM (pChEMBL 5.809999942779541)
Descriptors: MW 355.48, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)N3CCC(NC4CCCCC4)C3)nc12
InChIKey: WTZXJCZLEYCTSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 355.44, ALogP 1.8, HBA 4, HBD 3, PSA 104.11, QED 0.78
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2
InChIKey: CYQNVXRIWKKWQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation in presence of 10 uM Zn2+ measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.8, ALogP 3.11, HBA 6, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: XJTXWFDHIOZTTB-BWNDKRECSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: The antioxidant activity of the synthesized benzofuran amidated derivative is evaluated by DPPH free radical scavenging experiment.: 12.1 Preparation of Reagents and Standard Solutions(1) Preparation of DPPH solution: accurately weigh the appropriate amount of DPPH, add MeOH and perform ultrasonic dissolution to prepare 10 mM stock solution, and store at −20° C. Dilute to 0.1 mM with MeOH before the experiment and store in the dark;(2) Preparation of the test drug: accurately weigh the appropriate amount of the test drug, dissolve it in MeOH to prepare a 10 m stock solution, and store at −20° C. in the dark. Use MeOH to dilute to different concentrations (0-100 mM) before the experiment.12.2 Steps(1) Add 100 μL of different concentrations of the sample solution to be tested onto a 96-well plate, add 100 μL of 0.1 mM DPPH, and use the same volume of MeOH as a blank control and Quercetin as a positive control; After shaking for 1 min at 37° C. on a microplate reader, place it in the dark for 30 min, and set up 3 replicate wells in parallel.(2) The absorbance is recorded with a microplate reader at a wavelength of 517 nm. Data processing: Data is processed by using Excel analysis and half-inhibitory concentration (IC50) is calculated by using GraphPad Prism 6.0.2.(3) As shown in Table 2, most of the aryl benzofuran derivatives have obvious antioxidant effects, and based on their structure it can be inferred that the phenolic hydroxy groups have an important influence on their ability to scavenge free radicals.
Measurement: IC50 = 11950 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.38, ALogP 2.91, HBA 7, HBD 4, PSA 129.23, QED 0.3
Compound (SMILES): CCN(C(=O)c1ccccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: ZDVFZRUEEUXZRL-HNNXBMFYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 420.45, ALogP 3.55, HBA 7, HBD 0, PSA 89.94, QED 0.45
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC(C)(O)c1ccccc1
InChIKey: NGEGLNLPWZDEEJ-SQEIEAQLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.49, ALogP 3.82, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CO)nc12
InChIKey: YMDAAEXPGFOHGX-INIZCTEOSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance spectrometry
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.45, ALogP 2.19, HBA 8, HBD 3, PSA 118.58, QED 0.61