lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: SFRFSTUEZLYBAH-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 383.8, ALogP 3.1, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl
InChIKey: FZNRPVAJCDOIBM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 397.83, ALogP 3.49, HBA 5, HBD 0, PSA 72.91, QED 0.56
Compound (SMILES): O=C1C2CCCCC2C(O)N1c1cc(OC2CCCC2)c(Cl)cc1F
InChIKey: WVRMSBDYZOMFDZ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 24640 nM (pChEMBL 4.610000133514404)
Descriptors: MW 367.85, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)Oc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: MMUUDHLSBKLFHY-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 47350 nM (pChEMBL 4.329999923706055)
Descriptors: MW 341.81, ALogP 3.74, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCOC(=O)C(C)Oc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: UXOCOOGEWMHURA-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 48070 nM (pChEMBL 4.320000171661377)
Descriptors: MW 399.85, ALogP 3.28, HBA 5, HBD 1, PSA 76.07, QED 0.77
Compound (SMILES): C#COc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: FJTXOUOURYBNKV-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 63630 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.75, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C=CCOc1cc(N2C(=O)C3CCCCC3C2O)c(F)cc1Cl
InChIKey: VANNMLGJHZFZDG-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 44830 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.79, ALogP 3.52, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)Oc1cc(N2CC3=C(CCCC3)C2=O)c(F)cc1Cl
InChIKey: VKVNUKCSFHAYTM-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.8, ALogP 4.48, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Nc1cc(N2CC3=C(CCCC3)C2=O)ccc1Cl
InChIKey: HIMZITIQHUOOAJ-UHFFFAOYSA-N
Target: Protoporphyrinogen oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P50336
Assay: Inhibition of Homo sapiens (human) protoporphyrinogen oxidase
Measurement: Ki = 27640 nM (pChEMBL 4.559999942779541)
Descriptors: MW 262.74, ALogP 3.14, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIKey: OWRSHPAYDYCHSJ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila melanogaster head membrane after 90 min by filter binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 261.69, ALogP 0.75, HBA 4, HBD 1, PSA 83.66, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccccc4)nc3C2)cc1
InChIKey: UKMUQDNLZFWJEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl
InChIKey: LSTGHYWASJWJHG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)s1
InChIKey: OWRSHPAYDYCHSJ-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 261.69, ALogP 0.75, HBA 4, HBD 1, PSA 83.66, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccccc4)nc3C2)cc1
InChIKey: UKMUQDNLZFWJEH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl
InChIKey: LSTGHYWASJWJHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1Cl
InChIKey: LSTGHYWASJWJHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.72, ALogP 2.42, HBA 4, HBD 2, PSA 66.47, QED 0.67
Compound (SMILES): CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: PFFIDZXUXFLSSR-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: A5GZW8
Assay: Non-competitive inhibition of porcine heart SQR in SCR complex with respect to DCIP substrate at 23 degC by double-reciprocal plot
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 359.42, ALogP 4.9, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
InChIKey: PFFIDZXUXFLSSR-UHFFFAOYSA-N
Target: Succinate-ubiquinone oxidoreductase (PROTEIN COMPLEX), Sus scrofa
UniProt: A5GZW8
Assay: Inhibition of porcine heart SQR in SCR complex assessed as reduction in ubiquinol-cytochrome c reductase (complex 3) activity by measuring cytochrome c level using succinate and DCIP substrate at 23 degC by spectrophotometry
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 359.42, ALogP 4.9, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): C/N=C(\N)N/N=C(\C)c1ccc2oc3ccc(/C(C)=N/N/C(N)=N/C)cc3c2c1
InChIKey: GDRFOQDJRLEMDH-KOZSXFMUSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human recombinant His-tagged PRMT7 extracted from Escherichia coli BL21 (DE3)
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.47, ALogP 2.1, HBA 5, HBD 4, PSA 138.68, QED 0.31
Compound (SMILES): COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC
InChIKey: QIJNPXNDNGLJPA-KLCVKJMQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.53, ALogP 3.72, HBA 8, HBD 0, PSA 75.69, QED 0.54
Compound (SMILES): CN(C)c1n/c(=N/Cc2ccco2)ss1
InChIKey: IIINLXGWSVXPIL-NTMALXAHSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 241.34, ALogP 1.96, HBA 6, HBD 0, PSA 41.63, QED 0.77
Compound (SMILES): Nc1ccccc1S(=O)(=O)c1ccccc1
InChIKey: JBCUKQQIWSWEOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at recombinant human 5-HT6 receptor expressed in HEK293 cells assessed as 5-HT-induced intracellular cAMP production after 30 mins
Measurement: Ki = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 233.29, ALogP 2.1, HBA 3, HBD 1, PSA 60.16, QED 0.81
Compound (SMILES): CN(C)c1n/c(=N/c2cccc(Cl)c2)ss1
InChIKey: MALWOGDXLOLYKL-XFXZXTDPSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring NAD depletion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.8, ALogP 3.16, HBA 5, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): N=C(N)N/N=C(\c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: FBGUSGCVXYLMEC-XKZIYDEJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 324.28, ALogP 3.08, HBA 2, HBD 3, PSA 74.26, QED 0.35
Compound (SMILES): COc1ccccc1CNCCCCCNCCCCCCCCCCNCCCCCNCc1ccccc1OC
InChIKey: ZAITZYGVAGMXMV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of glycine/glutamate-induced inward current at -70mV by two-electrode voltage clamp assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): Cc1ccc2c(=O)c3cccc(CC(=O)O)c3[nH]c2c1C
InChIKey: MEQJFSAWXQUBEB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.93, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4ccc(N)c5ccc(S(=O)(=O)O)cc45)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)ccc12
InChIKey: SNXAXOIRGVVISE-FDEKBVFPSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Binding Assay: The binding of SPI-01 to the enzyme-substrate complex was investigated. CSP analysis was carried out on the 40 kDa complex of 15N-labeled full length precursor SUMO-1-GGHSTV (SUMO-1-FL) with unlabeled SENP1-C603S. An equimolar amount of SPI-01 was added to the 1:1 enzyme-substrate complex. The only observed CSP on the 15N-labeled precursor SUMO-1-FL was on the C-terminal residues S99 and V101 (FIGS. 7 and 8) (Song et al., PNAS 101:14373-8 (2004)). This result indicates that SPI-01 binds the enzyme-substrate complex at the interface between SENP and the C-terminal tails of precursor SUMO-FL. X-ray crystal structures showed that the C-terminal tail of precursor SUMO sits in and projects out of the catalytic tunnel of SENPs (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006)). In the case of SENP1, the region that interacts with the projected C-terminus is predominantly acidic and favors the C-terminus of SUMO-1, which is polar and positively charged, over that of SUMO-2, whose C-terminus is mainly hydrophobic (Shen et al., Nat. Struct. Mol. Biol. 13:1069-77 (2006); and Shen et al., The Biochemical Journal 397:279-88 (2006)).
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 838.88, ALogP 7.15, HBA 14, HBD 6, PSA 318.96, QED 0.03
Compound (SMILES): C[N+]1(CCN[N+]2(C)CCCCC2)CCc2ccccc2C1
InChIKey: ZENLQZHBAPIOBR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.47, ALogP 2.32, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C)c1n/c(=N/Cc2ccccc2)ss1
InChIKey: NHCGEBKAOHFIRD-BENRWUELSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 251.38, ALogP 2.37, HBA 5, HBD 0, PSA 28.49, QED 0.78
Compound (SMILES): CN(C)C1C(O)=C(C(=O)NCN2CCCC2)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
InChIKey: HMEYVGGHISAPJR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Gel-Based Assay: Assay: Unless indicated otherwise, Tdp1 assays were performed in 20 ul mixtures containing 50 mM Tris-HCl, pH 8.0, 80 mM KCl, 2 mM EDTA, 1 mM dithiothreitol (DTT), and 40 ug/ml bovine serum albumin (BSA). For initial screening of Tdp1 inhibitors, 25 nM of 5'-32P-labeled substrate (D14Y) was reacted with 1 ng Tdp1 (~0.7 nM) in the absence or presence of inhibitor for 20 min at 25 C. Reactions were stopped by addition of 60 ul of gel loading buffer (98% (v/v) formamide, 1% (w/v) xylene cyanol, 1% (w/v) bromophenol blue). Twelve ul of aliquots were resolved in 20% denaturing polyacrylamide (AccuGel, National Diagnostics, Atlanta, Ga.) (19:1) gel containing 7 M urea. After drying, gels were exposed overnight to PhosphorImager screens (Molecular Dynamics, Sunnyvale, Calif.). Screens were scanned, and images were obtained with the Molecular Dynamics software (Sunnyvale, Calif.). Densitometry analyses were performed using ImageQuant 5.2 software package.
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIKey: PURKAOJPTOLRMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 392.5, ALogP 5.08, HBA 3, HBD 3, PSA 82.19, QED 0.57
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AFJBIEFMCXULHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 482.57, ALogP 4.16, HBA 4, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: OBCYIDQCUJDTIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.54, ALogP 3.77, HBA 4, HBD 0, PSA 57.69, QED 0.65
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: PJKKZSMSDDSMEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.53, ALogP 3.91, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)c(F)c1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: XLRFNVGYXCZQNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.53, ALogP 3.91, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: HREXSEDWNZLPCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.5, ALogP 3.73, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N(C)C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: PTFCJKSVMIWRPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.5, ALogP 4.33, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: AZRVSANIIWCDJQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.49, ALogP 3.35, HBA 6, HBD 0, PSA 67.15, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccccc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SBMDSJBGWCTTBK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.45, ALogP 4.37, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cn2)CC1
InChIKey: RNCKTWHQXIORDB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 459.48, ALogP 2.74, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)nc2)CC1
InChIKey: JFTWHNDQPJLOQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.48, ALogP 2.74, HBA 7, HBD 0, PSA 80.04, QED 0.56
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: HURJLSALROQLKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.48, ALogP 3.49, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(N(C)C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc2)no1
InChIKey: XATVWHZPOVAVCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.55, ALogP 2.69, HBA 9, HBD 0, PSA 106.07, QED 0.4
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1
InChIKey: RDSUNKJPRRBDOJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.56, ALogP 3.08, HBA 8, HBD 0, PSA 80.04, QED 0.44
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIKey: BIXKSWBUHPYYET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 451.6, ALogP 2.66, HBA 8, HBD 0, PSA 80.04, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@H]1F
InChIKey: IFGKACWCWSTXBV-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 476.48, ALogP 3.29, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIKey: IFGKACWCWSTXBV-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.48, ALogP 3.29, HBA 6, HBD 0, PSA 67.15, QED 0.51
Compound (SMILES): CO[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
InChIKey: MTJFPNPDPMDLQJ-FCHUYYIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.51, ALogP 2.97, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CO[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)CC[C@H]1N(C)C(=O)Cc1ccc(-n2cnnn2)cc1
InChIKey: MTJFPNPDPMDLQJ-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.51, ALogP 2.97, HBA 7, HBD 0, PSA 76.38, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cn2)C[C@@H]1F
InChIKey: BOSVYVGSGZEAPB-VQTJNVASSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.47, ALogP 2.69, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@@H]1F
InChIKey: FFVOALNBSADVPY-RBUKOAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 477.47, ALogP 2.69, HBA 7, HBD 0, PSA 80.04, QED 0.51
Compound (SMILES): CN(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F
InChIKey: ULFXUVFXHTYAIU-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.55, ALogP 3.02, HBA 8, HBD 0, PSA 80.04, QED 0.42
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)C[C@@H]1F
InChIKey: FUJXWKOVWJJEIM-LEWJYISDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 486.53, ALogP 3.72, HBA 4, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F
InChIKey: OWIXGPSLIFEOOY-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.61, ALogP 3.31, HBA 6, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)[C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F
InChIKey: BKCLNIGTOQSNPO-AZUAARDMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 493.6, ALogP 3.45, HBA 6, HBD 0, PSA 70.58, QED 0.53
Compound (SMILES): C=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC
InChIKey: PIBIRGYHHYAZIQ-INIZCTEOSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: In vitro Assay: The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin reductase, with NADPH. The resulting free thiol -SH groups react with 5,5′-dithiobis-2-nitrobenzoic acid (DTNB). The termination of the reaction results in the formation of a red colour. The intensity of colouration is determined spectrophotometrically at 412 nm and this corresponds to the number of reduced sulfahydryl groups. The reaction was performed at 37° C. over 30 min. in a buffer containing 50 mM Tris-HCl and 20 mM EDTA at a pH of 7.6. The substrate concentrations used were: 0.25 μM human recombinant thioredoxin and 0.325 μM rat recombinant thioredoxin reductase (IMCO Corporation Ltd AB, Sweden) and 316 μM of insulin, 0.8 μM NADPH, 8 mM DTNB (Sigma Aldrich).
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 540.46, ALogP 3.65, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): O=C(O)c1cc2cccc(O)c2cc1O
InChIKey: YELLAPKUWRTITI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia pseudotuberculosis serotype I (strain IP32953)
UniProt: P08538
Assay: Inhibition of Yersinia pseudotuberculosis YopH
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 204.18, ALogP 1.95, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CCCn1c2ccc(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NYZJRFCPAIKBKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 491.6, ALogP 5.04, HBA 7, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): CC(C)n1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: NOLVXPFFXLMLIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.55, ALogP 4.65, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: WYSZBXFHTCNTGP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 463.55, ALogP 4.48, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AEULIVPVIDOLIN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed CHO cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.57, ALogP 4.73, HBA 7, HBD 2, PSA 89.66, QED 0.39
Compound (SMILES): CCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1
InChIKey: SIELZVAKQDCXMX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 expressed in porcine PAE145 cells cotransfected with chimeric rat TRK-A/KDR receptor after 1 hr by immunofluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 505.63, ALogP 5.29, HBA 7, HBD 2, PSA 89.66, QED 0.34
Compound (SMILES): Cc1cc(C)nc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIKey: SBMPBBDLMGFERB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 505.63, ALogP 5.34, HBA 7, HBD 2, PSA 89.66, QED 0.34
Compound (SMILES): COc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIKey: KTZNASBUQWXEGG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.6, ALogP 4.74, HBA 8, HBD 2, PSA 98.89, QED 0.36
Compound (SMILES): CC(C)Cn1c2ccc(Nc3nccc(C(F)(F)F)n3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: MHDAGXYQIWJNMU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 545.57, ALogP 5.75, HBA 7, HBD 2, PSA 89.66, QED 0.3
Compound (SMILES): CC(C)n1c2ccc(Nc3cccnn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: IBBWUKPTAXNFEO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 463.55, ALogP 4.65, HBA 7, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CC(C)n1c2ccc(Nc3ccncc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: CZEMFIDTCSFUMQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant Tie2 expressed in baculovirus expression system using GST-PLCgamma as substrate after 1 hr by time-resolved fluorescence analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.56, ALogP 5.26, HBA 6, HBD 2, PSA 76.77, QED 0.38
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccccc3)nc2c1CN1CCCC1
InChIKey: NRKCOBGJIYBHGV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.4, ALogP 3.46, HBA 3, HBD 2, PSA 52.15, QED 0.78
Compound (SMILES): c1ccc(-c2nc3c(CN4CCCCC4)cccc3[nH]2)cc1
InChIKey: JUEPWZSXQYFPDF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 291.4, ALogP 4.22, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Cc1cccc2[nH]c(-c3ccccc3)nc12
InChIKey: FXYKUYWNZGYJPF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): O=C(c1cccc2[nH]c(-c3ccccc3)nc12)N1CCCCC1
InChIKey: ACFWGVXFEVIFIS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 3.86, HBA 2, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1
InChIKey: HQXPCHZUQMTZKU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 295.36, ALogP 3.96, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCC1
InChIKey: YTWSGIBXINNUPQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.39, ALogP 4.35, HBA 2, HBD 1, PSA 31.92, QED 0.78
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1
InChIKey: TYQALPRXQVNVCP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.42, ALogP 4.75, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CC(C)NCc1c(F)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: RQLQKJRROLDWRV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.35, ALogP 3.87, HBA 2, HBD 2, PSA 40.71, QED 0.76
Compound (SMILES): CCC1CCCCN1Cc1c(F)ccc2[nH]c(-c3ccccc3)nc12
InChIKey: HCFMOOMOGCSHLA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.44, ALogP 5.13, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Fc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCOCC1
InChIKey: TVQMFXVAQGMUTC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]-Ro256981 from human NR2B receptor
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.36, ALogP 3.2, HBA 3, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): CCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: OENRDPZAKUHRRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: VMWBKOHAYXYOPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 388.53, ALogP 3.73, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2
InChIKey: YYIXFVUXOLEZEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 2.96, HBA 5, HBD 2, PSA 76.66, QED 0.71
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CC(F)(F)C1
InChIKey: QBAHXZGQJNUJOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 422.5, ALogP 3.68, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): O=C(c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCOC2)N1CCOCC1
InChIKey: MARHTPKNYNUSKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from rat recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 3.06, HBA 5, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCCC2
InChIKey: TZRPPFLLPYYBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 386.56, ALogP 4.53, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCNC2
InChIKey: BWGIYWVDKHISHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.55, ALogP 3.3, HBA 4, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCN(C)C2
InChIKey: ORBXXIQKZFKULT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells co-expressing chimeric Gaq/o protein by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.58, ALogP 3.64, HBA 4, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2c1CCOC2
InChIKey: AGYKJMUYQFTAJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.51, ALogP 3.58, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCOC2
InChIKey: KJXQJKGIDTXDBB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 362.5, ALogP 3.34, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2
InChIKey: SAWOOBBZRYRBER-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 4.12, HBA 4, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)O2)C3)sc2c1CCOC2
InChIKey: KOMAIRDUAOWCFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 3.25, HBA 5, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): CCCNC(=O)c1c(NC(=O)c2c(F)cccc2C(F)(F)F)sc2c1CCOC2
InChIKey: AYSRJCOIKJXGSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.42, ALogP 4.37, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCOCC3)nc2C1=O
InChIKey: RPJHSXJLMIVPDA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 443.55, ALogP 3.88, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCNCC3)nc2C1=O
InChIKey: JQCUOJJGMALZGI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.57, ALogP 3.45, HBA 6, HBD 2, PSA 73.39, QED 0.61
Compound (SMILES): CC(=O)NC1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIKey: FZKIGBASZIKYCO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 484.6, ALogP 3.76, HBA 6, HBD 2, PSA 90.46, QED 0.53
Compound (SMILES): COCCNc1nc(NC(c2ccccc2)c2ccccc2)c2c(n1)C(=O)N(C(C)C)C2
InChIKey: PFVPOXPBICGXPQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.54, ALogP 4.1, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): CC(C)N1Cc2c(NC(c3ccccc3)c3ccccc3)nc(N3CCN(C)CC3)nc2C1=O
InChIKey: CYDJGGOXXCSUBQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.59, ALogP 3.79, HBA 6, HBD 1, PSA 64.6, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: GBKVUQVWUBJGLI-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in RLE cells assessed as inhibition of (alpha,beta)me-ATP-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 484.6, ALogP 3.71, HBA 6, HBD 1, PSA 81.67, QED 0.57
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XRVNKRBPHWHGFG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 343.4, ALogP 2.21, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSUQFCWOFRNPCP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.86, ALogP 2.72, HBA 4, HBD 1, PSA 74.68, QED 0.82
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: QSBFIUJJRBQDDL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.31, ALogP 2.83, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: YWRQTQIBRNCZRW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 393.41, ALogP 3.08, HBA 4, HBD 1, PSA 74.68, QED 0.78
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Br)cc1F
InChIKey: PUTJDLZQMHBGCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.3, ALogP 2.97, HBA 4, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XCXVZOJVXGKPJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.41, ALogP 1.97, HBA 6, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LUPWJDVUOUXNGA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 370.41, ALogP 1.97, HBA 6, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1cccc2ccccc12
InChIKey: NGIFMIJOLKYAQI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 375.47, ALogP 3.22, HBA 4, HBD 1, PSA 74.68, QED 0.69
Compound (SMILES): O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: HPKPYJMZPCQHEE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley albino rat ALR2 assessed as enzyme-mediated oxidation of NADPH using D,L-glyceraldehyde as substrate by spectrophotometric analysis
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.47, ALogP 3.22, HBA 4, HBD 1, PSA 74.68, QED 0.69