lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC12CC3CC(N)(C1)CC(CO[N+](=O)[O-])(C3)C2
InChIKey: SMQKXZANDYJHBO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Protective Effects of Compounds on Primary Cerebellum Granule Cells of Rats: Isolated primary cerebellum granule cells of infant rats were inoculated in 96-well plates with 1.2×105/well by using 10% FBS+25 mM KCl+2 mM Glutamine+1% of double-antibody BME medium. After 24 hours, cytarabine with a final concentration of 10 iM was added to inhibit the proliferation of neurogliocyte cells. After the day 4, glucose with the final concentration of 5 mM was added every four days to complement energy metabolism and water evaporation of cells. The materials were placed in a cell incubator (37° C., 5% CO2) to be cultured for 10 days. A 200 iM of glutamate was used to induce the excitotoxic injury of the primary cerebellum granule cells, with test groups of normal control group, glutamate group, pretreatment groups with different memantine nitrate compounds, and pretreatment control group with memantine. In the testing groups, the compounds of NM-001, NM-002, NM-003, NM-004, NM-005, NM-008, NM-009, NM-011, NM-012 and memantine were respectively added. After pre-protection for 2 h, 200 iM of glutamate was added to induce cell damage for 24 h, and then MTT was added to culture for 4 h. The supernatant fraction was sucked, and 150 iL of DMSO was added to each well for dissolving. After blending with shaking, the light absorption values under 570 nm wavelength was measured with a microplate reader, and the viability of cells was calculated. Cell viability (%)=absorbance of different groups/absorbance of the normal control group×100%.
Measurement: EC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 254.33, ALogP 2.27, HBA 4, HBD 1, PSA 78.39, QED 0.62
Compound (SMILES): CN(Cc1ccc(OC(F)(F)F)c(Cl)c1)C(=O)c1ccc(S(=O)(=O)Nc2ncns2)c(F)c1
InChIKey: ZPBPMRBRNBKXTO-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.91, ALogP 4.3, HBA 7, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): Clc1ccc2c(n1)OC13CCC1NCC23
InChIKey: CRXFCGUGNWJSEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR by cell-based rubidium flux assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.67, ALogP 1.72, HBA 3, HBD 1, PSA 34.15, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: AVQSWYGMSSNQGT-QVJUSLJMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 4064.54
Compound (SMILES): COc1c(/C=C/C(=O)O)c(NS(=O)(=O)c2cccs2)cc2c1OCCO2
InChIKey: ZJQVMLWAOXZVHE-SNAWJCMRSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to N-terminal GST-tagged CNK PHD (unknown origin) by SPR assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 2.43, HBA 7, HBD 2, PSA 111.16, QED 0.72
Compound (SMILES): Nc1nc2oc3cc(/C=C/C4CCCC4)ccc3c(=O)c2cc1C(=O)O
InChIKey: RPCFCHGKANWILU-AATRIKPKSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 350.37, ALogP 3.83, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): COc1cc2c(cc1O)CN(CCCCNC(=O)c1ccncc1)CC2
InChIKey: HWKLICWHSIHCJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-Methylspiperone from human dopamine D3 receptor expressed in HEKT cell membranes
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.44, ALogP 2.36, HBA 5, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): FC(F)(F)c1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: DVSWCXBLPJUQDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 384.37, ALogP 3.99, HBA 5, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: UQOWJJGOQJONCI-SONWYBOVSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of GIRK-1/4 channel (unknown origin) expressed in HEK293 cells by automated patch clamp method
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.54, ALogP 3.36, HBA 5, HBD 2, PSA 83.83, QED 0.41
Compound (SMILES): Cc1cc(-n2ccnc2)cnc1-c1ccc(C(=O)O)cc1F
InChIKey: VNDLBXOCTBMFAS-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 297.29, ALogP 3.08, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: VODYWRFVVQVYTG-KCPYNUOSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in Swiss Webster mouse whole blood serum using butyrylthiocholine iodide as substrate preincubated for 10 mins followed substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 497.68, ALogP 4.69, HBA 7, HBD 3, PSA 84.87, QED 0.37
Compound (SMILES): O=C(NC1CC1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: ZSHYVKVCDONRPD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.55, ALogP 5.26, HBA 5, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): COc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIKey: XVKNULSBIGSEEF-ZDUSSCGKSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.42, ALogP 2.6, HBA 5, HBD 0, PSA 65.07, QED 0.84
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1SCC(=O)NCC1CC1
InChIKey: FBJWNSGVHRPEHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as decrease in biotin-dUTP incorporation using DIG-labeled dUTP/biotin-labeled dUTP and dTTP as template and viral nucleotides after 1 hr by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 484.59, ALogP 4.99, HBA 8, HBD 2, PSA 123.72, QED 0.41
Compound (SMILES): NC(=O)c1cnc2c(NC3CC3)cc(NC3CCCCC3)nn12
InChIKey: LWGWNDZZYKEIAA-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 314.39, ALogP 2.15, HBA 6, HBD 3, PSA 97.34, QED 0.79
Compound (SMILES): O=C(c1cscn1)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3cnc(C4CC4)cn23)CC1
InChIKey: HSLRZRADDCJIKN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 513.45, ALogP 5, HBA 7, HBD 0, PSA 66.63, QED 0.38
Compound (SMILES): N=C(Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1)Nc1ccc(-c2nc3cc(CC(=O)O)ccc3o2)cc1
InChIKey: YRVXUSXMYBBCEW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 561.55, ALogP 6.02, HBA 7, HBD 5, PSA 174.57, QED 0.11
Compound (SMILES): Cc1nn(C(=O)c2ccncc2)c(C)c1Cl
InChIKey: YCKMMEWZFSKOHG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 235.67, ALogP 2.24, HBA 4, HBD 0, PSA 47.78, QED 0.76
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOCCOCCOc5ccc(-c6oc7ccccc7c(=O)c6OCc6ccccc6)cc5)nn4)cc3)cc(=O)c2c1
InChIKey: GGTRLVCBBDICME-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 833.94, ALogP 9.23, HBA 12, HBD 0, PSA 137.28, QED 0.06
Compound (SMILES): CCN(CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: ZDBZMDPOTIZOER-PTGBLXJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.52, ALogP 5.25, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): O=S(=O)(CC(F)(F)F)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: HMVNBKCGTGVDLP-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 466.48, ALogP 4.14, HBA 5, HBD 1, PSA 75.68, QED 0.42
Compound (SMILES): COc1cc(C)c(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: ISQMWFHRVJFAEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 430.49, ALogP 2.14, HBA 8, HBD 2, PSA 142.09, QED 0.61
Compound (SMILES): N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6c(Cl)ccc7nc(NC(=N)N)ncc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChIKey: ZDRLIPKWQVVDCP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ dependent H+ antiport in presence of NHE1 inhibitor EIPA by BCECF-AM dye based fluorescence assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1416.52
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: FXVMDWOJWHPASD-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 3052 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.44, ALogP 2.64, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2cc(C#N)c3cccnc32)cc1
InChIKey: AASRKDZHAKQSQA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Competitive inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate by Dixon plot analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.28, ALogP 2.9, HBA 4, HBD 0, PSA 58.68, QED 0.68
Compound (SMILES): Cn1cc(-c2cnc(OCC3CC3)c(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: KYKNUVNUVQMZFY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 cells measured after 24 hrs by liquid scintillation counting method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 459.96, ALogP 3.9, HBA 6, HBD 1, PSA 90.29, QED 0.58
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc3c(c2)CCO3)S1
InChIKey: GRHRWVRWLAIBGN-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant full length N-terminal GST-tagged DYRK1A expressed in baculovirus expression system using DYRKtide-F as substrate after 1 hr by electrophoretic analysis
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 246.29, ALogP 1.76, HBA 4, HBD 2, PSA 62.18, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: YDKSMTZVBRGHKI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 777.83, ALogP 8.1, HBA 12, HBD 0, PSA 137.28, QED 0.08
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2ccccc2I)[C@H]1c1ccccc1
InChIKey: ABZLPONEGJOVGF-CMOCDZPBSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 498.32, ALogP 5.09, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2ccnc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: BAHJVQDALFYMEG-IUCAKERBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.33, ALogP 4.85, HBA 7, HBD 2, PSA 88.51, QED 0.55
Compound (SMILES): C#Cc1cccc(Nc2c(N)oc3c(CC)nccc23)c1
InChIKey: OPYJXKRASCQKDK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 277.33, ALogP 3.7, HBA 4, HBD 2, PSA 64.08, QED 0.72
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)[C@](C)(c2ccccc2)S1
InChIKey: JEFVYQYZCAVNTP-ZDUSSCGKSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of N-terminal His6-tagged microtubule-stimulated ATPase activity of human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 277.35, ALogP 1.86, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C/c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: YYFYHSFBGCZACB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 486.89, ALogP 4.42, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: LIRWJKQRVLNGHR-PTRWISQFSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.52, ALogP 4.42, HBA 7, HBD 3, PSA 108.88, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc(N2CCN(Cc3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: NAFDAOCJPZXSHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 GST-fused reverse transcriptase p66/p51 RNA-dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in biotin-dUTP incorporation using poly(rA)/oligo(dT)16 as template/primer after 40 mins by PicoGreen dye based spectrofluorometric analysis
Measurement: IC50 >= 93072 nM (pChEMBL 4.031000137329102)
Descriptors: MW 590.68, ALogP 5.02, HBA 9, HBD 1, PSA 134.67, QED 0.27
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: PEOGEDONFNSDPX-DTQAZKPQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 323.39, ALogP 3.29, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncn3)s2)C1
InChIKey: BIHKCUWDBJCQIY-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum protein kinase G
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.43, ALogP 3.83, HBA 5, HBD 0, PSA 41.91, QED 0.73
Compound (SMILES): CCc1ccccc1Nc1c(N)sc2ccccc12.Cl
InChIKey: RGDLLJGJUPGXNZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.38, ALogP 4.79, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(C4CC4)cn23)CC1
InChIKey: UOMWSKSFOUHOSR-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 409.92, ALogP 3.59, HBA 5, HBD 0, PSA 53.74, QED 0.66
Compound (SMILES): [N-]=[N+]=NCCOCCOCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: QMSLHBSGYVBCGY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 395.42, ALogP 4.18, HBA 6, HBD 0, PSA 106.66, QED 0.21
Compound (SMILES): COc1cc2c(NC3CCN(Cc4ccccc4)CC3)nc(N3CCCCC3)nc2cc1OCc1ccccc1
InChIKey: GXFIYEGCSLAMPY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 537.71, ALogP 6.28, HBA 7, HBD 1, PSA 62.75, QED 0.27
Compound (SMILES): O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCC1(F)F
InChIKey: HACJNEZUYUFXNT-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.4, ALogP 3.06, HBA 4, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): Cc1ccc(Oc2c(C)nn(C(=O)c3ccc(N)cc3)c2C)cc1
InChIKey: LYKACYGNLIPXJZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.38, ALogP 3.87, HBA 5, HBD 1, PSA 70.14, QED 0.74
Compound (SMILES): Cn1nc2c(=O)n(CC3(O)CCN(C(=O)C[C@H](c4ccccc4)C(F)(F)F)CC3)cnc2c1-c1ccc(CN)cc1
InChIKey: RLPQYKGBXQQARM-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 568.6, ALogP 3.35, HBA 8, HBD 2, PSA 119.27, QED 0.35
Compound (SMILES): N#C/C=C/c1ccc(Nc2nc(Nc3ccc(C#N)cc3)ncc2C(=O)NCCCN2CCCC2)cc1
InChIKey: AJZLXLLTXVDOHY-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells harboring GFP by scanning microscopic analysis
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.59, ALogP 4.59, HBA 8, HBD 3, PSA 129.76, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: VEQLYFIMRYPHOQ-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 CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.59, ALogP 4.6, HBA 7, HBD 0, PSA 72.22, QED 0.25
Compound (SMILES): NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: FUGUOCNJLXTLJO-FOUYOVOOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 573.61, ALogP 1.19, HBA 7, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): FC(F)(F)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: ITQAVPKHWTZPMQ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.81, ALogP 4.51, HBA 4, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCN(c4ccccc4)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: ATYUYZMINSFJHA-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 505.5, ALogP 5.24, HBA 7, HBD 2, PSA 78.86, QED 0.44
Compound (SMILES): Cc1nc([C@@H]2C[C@H]2c2ccc(S(N)(=O)=O)cc2)sc1-c1ccccc1
InChIKey: VOYLTCVCUUXETJ-DLBZAZTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha 7 nAChR expressed in HEK cells co-expressing human RIC3 assessed as increase in acetylcholine-induced channel current at holding potential of -60 mV incubated for 58 secs followed by acetylcholine treatment for 1 sec by patch clamp electrophysiology assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.5, ALogP 4.04, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): COc1cccc(/C=C2\NS(=O)(=O)c3ccccc3C2=O)c1
InChIKey: FCBJIZGNFHCECJ-UVTDQMKNSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 315.35, ALogP 2.21, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)O)ccc3o2)cc1
InChIKey: FAISWNPDVIRIIE-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 349.34, ALogP 3.45, HBA 4, HBD 2, PSA 96.61, QED 0.7
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\C(=O)O)C(=O)[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: BTMDGLQTMLHMOO-ILAVXCCUSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 614.82, ALogP 7.76, HBA 5, HBD 1, PSA 97.74, QED 0.21
Compound (SMILES): CCCN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21
InChIKey: QWFFKNLNVKNGFW-IJEKCQKQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 617.76, ALogP 3.8, HBA 8, HBD 2, PSA 134.71, QED 0.33
Compound (SMILES): NC1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: VLRXSTOBNSSSPE-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.96, ALogP 5.24, HBA 4, HBD 1, PSA 46.56, QED 0.49
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: BXCCINALJLCKLP-MRXNPFEDSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 642.62, ALogP 6.51, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3c(F)cccc3F)o2)n1
InChIKey: LEYHDQAXBJZPHZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 302.28, ALogP 3.73, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): COc1ccc(Nc2cc(NC(=O)c3ccccc3)ncn2)cc1
InChIKey: GPHGJEXSAYLLDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(OC)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZYXGKENMDDPQIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 81.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.39, ALogP 2.36, HBA 8, HBD 2, PSA 106.58, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
InChIKey: PSULTQSOKJLEPL-DYWNRSNQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3712.07
Compound (SMILES): COC(=O)N[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: DZCMVIOVXITEOT-NYNRKVFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 957.21, ALogP 5.89, HBA 14, HBD 4, PSA 224.53, QED 0.14
Compound (SMILES): CC(F)(F)c1csc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)n1
InChIKey: SPXMCXYDNWDRAD-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.51, ALogP 6.09, HBA 7, HBD 2, PSA 75.62, QED 0.47
Compound (SMILES): Cc1nn(C(=O)C2CCC2)c(N)c1-c1ccc(Cl)c(Cl)c1
InChIKey: IVRWFRCEURYSHX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.21, ALogP 4.19, HBA 4, HBD 1, PSA 60.91, QED 0.9
Compound (SMILES): CC(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccn5)cc4)ccc3O2)CC1
InChIKey: KZWDWXLVGMERCU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.68, ALogP 5.57, HBA 6, HBD 0, PSA 85.8, QED 0.41
Compound (SMILES): CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1
InChIKey: BPIREZGHGUJOGZ-UVIFPVDUSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 887.93
Compound (SMILES): COc1ccc(-c2ccc(OC)cc2OCc2ccccn2)cc1
InChIKey: OMQPWHSANLRSSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 4.34, HBA 4, HBD 0, PSA 40.58, QED 0.68
Compound (SMILES): C=CC(=O)N1CCCN(c2cc(NCCC(=O)O)nc(-c3ccccn3)n2)CC1
InChIKey: GQZPLTPYSQYTFB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (880 to 1401 residues) (unknown origin) using H3 ( 21 to 44 residues) K27me3 as substrate preincubated for 15 min followed by substrate addition measured after 15 mins by FDH-coupled demethylase assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 396.45, ALogP 1.65, HBA 7, HBD 2, PSA 111.55, QED 0.68
Compound (SMILES): FC(CNC1CCc2ccccc2CC1)Cc1ccccc1
InChIKey: HFDDWKASIKLXDO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L (tk-) cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 297.42, ALogP 4.1, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CO)Cc1ccc(O)cc1)[C@@H](C)O)C(C)C
InChIKey: WUZMWLFGANYAOT-VGAMMVJNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 4036.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3cc[nH]c23)CC1
InChIKey: NMMIIGLCFZHMAP-XYPYZODXSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 259.36, ALogP 2.24, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): COc1c(Cl)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1Cl
InChIKey: UTTSXHQNYXLHAR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.23, ALogP 6.08, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3c(F)cccc3F)cc2O)c1
InChIKey: FNUATYZIINTYTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.28, ALogP 2.54, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2
InChIKey: KBXLMOYQNDMHQT-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate pre-incubated for 30 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 401.46, ALogP 3.39, HBA 6, HBD 1, PSA 86.99, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(O)c(Cl)c2Cl)CC1
InChIKey: BRZKQYLMXZXCLL-BJQOMGFOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 476.45, ALogP 5.86, HBA 3, HBD 2, PSA 55.81, QED 0.58
Compound (SMILES): COc1cccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)c1
InChIKey: TYPQVSPFXXOVTD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 1, PSA 68.52, QED 0.79
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CCCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: UGCNWPZJWMBFAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 534.11, ALogP 5.24, HBA 8, HBD 1, PSA 73.56, QED 0.31
Compound (SMILES): Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(C(C)(C)C)cc1
InChIKey: MDRIPRQWTFFXTF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.41, ALogP 4.14, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C(=O)C5CCCC5)CC4)c3c2)c1
InChIKey: HDYDGYGIQGBWPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.55, ALogP 5.19, HBA 3, HBD 2, PSA 88.99, QED 0.59
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1[nH]c(=O)n([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)cc1I
InChIKey: CNOKQZAMHIDVDO-NNMAHWDUSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as induction of calcium mobilization by FLIPR method
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 540.1, ALogP -1.57, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(/C=C/c3ccncc3)cc2)ccn1
InChIKey: QRNLZOSVHVWGRZ-NSCUHMNNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (789 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu,Tyr) as substrate measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.38, ALogP 3.8, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): N#Cc1ccc([C@H](C(=O)NCC2CC2)N2CC3CCC(C2)N3C(=O)c2cc(F)ccc2F)cc1
InChIKey: VBMRMFFQPCIXEU-SLXFGWRHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 464.52, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.71
Compound (SMILES): CC(c1ccccc1)n1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: TYWLTGPEEXPZAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 316.37, ALogP 3.34, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CC(=O)NCC(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1
InChIKey: UCJJHBAXMVOLTL-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.4, ALogP 0.52, HBA 5, HBD 2, PSA 94.22, QED 0.84
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)CC12CC2
InChIKey: MWCVRSQNXAOLSO-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 383.48, ALogP 2.25, HBA 5, HBD 1, PSA 82.19, QED 0.75