lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: NGUWXNDMAICZGH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 496.7, ALogP 6.2, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): Clc1ccc(-c2cc(C3CCNCC3)[nH]n2)c(Cl)c1
InChIKey: FKEBRCPVZPTAMC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.2, ALogP 3.85, HBA 2, HBD 2, PSA 40.71, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: OJAVBXRKYZJWEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.45, ALogP 4.5, HBA 3, HBD 0, PSA 36.69, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCSC1c1ccco1
InChIKey: AVVSLPIKBKSWIP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.24, ALogP 4.87, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)Nc2ccc(C)cc2C)c1C
InChIKey: LXGRTQORBDRWIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.43, ALogP 3.68, HBA 5, HBD 2, PSA 81.42, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)Cn2nnc(-c3ccc(CN4CCCC4)cc3)n2)c1C
InChIKey: SQHVGTAOPROCLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.49, ALogP 3.19, HBA 6, HBD 1, PSA 75.94, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc3sc(C(=O)Nc4ccc(F)cc4)c(N)c3c2-c2ccc(C)o2)c(C)c1
InChIKey: WGFYAYVMQQUTRT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.61, ALogP 7.02, HBA 6, HBD 3, PSA 110.25, QED 0.23
Compound (SMILES): Cn1cc(Cl)c(C(=O)NC2CCCC2)n1
InChIKey: AEWMHZKRUKXXFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 227.69, ALogP 1.75, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): OC1CCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)CC1
InChIKey: LKFYGMKCUDNBOX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.45, ALogP 3.8, HBA 3, HBD 3, PSA 47.86, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc3ccccc3n2C1c1cccs1
InChIKey: IZXBXCYYFKMAQA-BMRADRMJSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.42, ALogP 4.6, HBA 6, HBD 1, PSA 59.64, QED 0.71
Compound (SMILES): Cc1cccc(C)c1N=C1C(=O)Nc2ccccc21
InChIKey: VJEYXGVMFJVREE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 250.3, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): CC(C)(C)C1CCC(OCC(O)CN2CCCC2)CC1.Cl
InChIKey: OBIZNHATDRLJLC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.46, ALogP 3.06, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=S)NC(=O)C1(C)CC1(Cl)Cl
InChIKey: VUCVUPDIZISQBT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.32, ALogP 3.88, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(Cc2nnnn2Cc2cccs2)CC1
InChIKey: LLTYGJJZOWNUFK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 373.46, ALogP 2.41, HBA 7, HBD 1, PSA 67.07, QED 0.74
Compound (SMILES): CC(C)CC(COCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CCC1=O
InChIKey: XXIUIGXFLWPKGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.98, ALogP 5.66, HBA 3, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): FC(F)(F)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1
InChIKey: SQCXHDAKPCTOGY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 321.35, ALogP 4.54, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(C(C)C)s3)CC2)cc1
InChIKey: CHSGYPQNQFHYNY-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 445.59, ALogP 2.91, HBA 7, HBD 1, PSA 87.66, QED 0.64
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCc1ccccn1
InChIKey: BKYOSGNOAOOPOP-MDZDMXLPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.32, ALogP 2.42, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): NC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1
InChIKey: XXULBLUIXKHKKE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.49, ALogP 4.24, HBA 8, HBD 2, PSA 86.05, QED 0.46
Compound (SMILES): CCOC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIKey: WXHATIKFEHRENZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.46, ALogP 3.86, HBA 6, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): O=C(NC(O)C(=O)c1cccs1)c1cccnc1
InChIKey: MRNUTPVBBSSLER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibiton Assay: IC50 values were determined for CB29 and its analogs using propionaldehyde as the substrate for ALDH1A1 and ALDH2 or benzaldehyde as the substrate for ALDH3A1. The assays were performed on a Beckman DU-640 spectrophotometer at various concentrations of inhibitors ranging from 50 nM to 250 μM following a 1 minute pre-incubation. There was no pre-incubation time-dependence to the inhibition. All reactions were initiated by the addition of the aldehyde substrate. The inhibition curves were fit to the Logistic four parameter IC50 equation using the SigmaPlot (v11, StatSys). We characterized the mode of inhibition using steady-state kinetics through co-variation of inhibitor and substrate concentrations. The steady state kinetic measurements were performed in 100 mM Na2HPO4 buffer, pH 7.5. The reaction mixture contained 10 nM ALDH3A1, varied benzaldehyde (50 μM-800 μM; fixed NADP+, 1.5 mM) and varied inhibitor concentrations. In all cases−including the control reactions lacking inhibitors, the final reaction mixture contained 2% (v/v) DMSO. The reaction was initiated by addition of substrate and the initial rate of product formation was determined on a Beckman DU-640.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 262.29, ALogP 1.07, HBA 5, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3ccccc3)cs2)c1C(F)(F)F
InChIKey: XBROEAFTUKWFEL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 367.35, ALogP 4.19, HBA 6, HBD 0, PSA 57.01, QED 0.65
Compound (SMILES): COCCCN(C(S)=Nc1c(C)cc(C)cc1C)C(C)c1ccccn1
InChIKey: AVVPYLHEEICPCN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.55, ALogP 5.02, HBA 3, HBD 1, PSA 37.72, QED 0.32
Compound (SMILES): O=c1c2ccccc2oc2cc(NCCCn3ccnc3)ccc12
InChIKey: BIGHSKPZEDKQQU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.36, ALogP 3.64, HBA 5, HBD 1, PSA 60.06, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: WRMHUDYTULRRKS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.49, ALogP 3.32, HBA 6, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: OFTQBYDBKWLTDN-INIZCTEOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.43, ALogP 2.07, HBA 6, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): COc1cc(C(=O)O)nc2ccc([N+](=O)[O-])cc12
InChIKey: QXUIWGSCIJUQKI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 248.19, ALogP 1.85, HBA 5, HBD 1, PSA 102.56, QED 0.66
Compound (SMILES): O=C(O)CSc1nnc(COc2cccc3cccnc23)n1-c1cccc(C(F)(F)F)c1
InChIKey: HVXDOBVSEYXLBV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.44, ALogP 4.59, HBA 7, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1csc(NC(=S)NC(=O)c2ccccc2)n1
InChIKey: HBEPPLPZWCJWJH-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(N3CCC(C(N)=O)CC3)n2)cc1
InChIKey: DABZVFFEQTUYGV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 301.42, ALogP 2.82, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): Fc1cccc2sc(N3CCCCC3)nc12
InChIKey: STUHOTBHBIKRFS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.31, ALogP 3.43, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCCCC3)cc2)c(C)c1
InChIKey: LPBBTFAYJQRPQA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.45, ALogP 4.47, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc3sc(C(C)N4C(=O)c5ccccc5C4=O)nn23)cc1
InChIKey: ABAGTJARVQFMJH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.44, ALogP 3.22, HBA 8, HBD 0, PSA 89.69, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)NC2CCCCC2)cc1
InChIKey: IOKKFKSAJOPFSQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 260.38, ALogP 4.26, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc1OC
InChIKey: HBCRLHZCIKXVTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 340.38, ALogP 4.1, HBA 5, HBD 0, PSA 57.9, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: DZEYTRZRQVREQU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.32, ALogP 4.03, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O
InChIKey: IUWMIEHFNRVMLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.33, ALogP 5.55, HBA 5, HBD 2, PSA 69.27, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1
InChIKey: WWQAGFGNWAFEHB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.13, ALogP 4.72, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): Cl.O=C(Cc1ccc(Cl)cc1)NCCN1CCCC1
InChIKey: UKQADDHNGASRJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.77, ALogP 2.09, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(=O)c1cnc(Nc2cccc(Cl)c2Cl)s1
InChIKey: ICKHJQWJZABRFH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.17, ALogP 4.4, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCOc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-n2cnnn2)c(OC)c1
InChIKey: UBXURKAVFHHAFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.52, ALogP 3.05, HBA 9, HBD 0, PSA 112.58, QED 0.35
Compound (SMILES): COc1cccc(NC(=S)N(CCc2c(C)[nH]c3ccc(C)cc23)Cc2cccs2)c1
InChIKey: FNNSJXWEFTXZSZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.65, ALogP 6.3, HBA 3, HBD 2, PSA 40.29, QED 0.33
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)n1C
InChIKey: ZZLLARIGQJCNGD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.83, ALogP 4.01, HBA 6, HBD 0, PSA 60.92, QED 0.52
Compound (SMILES): C=CCN1C[C@@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-VHFRWLAGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): O=C(CSc1nnc2n1CCCN2C(=S)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: XTUNKVZPKKFKOY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.99, ALogP 4.51, HBA 6, HBD 1, PSA 63.05, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)nc(S)c(C#N)c1-c1ccccc1
InChIKey: BCOSVNLOERSBOV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.37, ALogP 3.39, HBA 5, HBD 1, PSA 62.98, QED 0.7
Compound (SMILES): COCCn1cc(C(=O)NCc2ccco2)c2c3ccccc3n(C)c2c1=O
InChIKey: UAZDXZQSBNICSG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 379.42, ALogP 2.66, HBA 6, HBD 1, PSA 78.4, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2ccco2)cc1
InChIKey: CHNRGYGZFHEISG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): N#Cc1cnc2cc(-c3ccccc3)nn2c1N
InChIKey: VJXTVSGFFIDDMX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 235.25, ALogP 1.85, HBA 5, HBD 1, PSA 80, QED 0.7
Compound (SMILES): O=C(NCc1ccccn1)c1cccc(NS(=O)(=O)c2ccccc2F)c1
InChIKey: HSNMMUCRGCLRQN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.42, ALogP 2.95, HBA 4, HBD 2, PSA 88.16, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1
InChIKey: VONSKKTWEXGWOD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.8, ALogP 2.72, HBA 5, HBD 0, PSA 62.99, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1C
InChIKey: YOKNDGRAXUBYDL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 382.51, ALogP 2.83, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCOC(=O)C(CC)n1nnc2sc(-c3ccccc3)cc2c1=O
InChIKey: PHNOBRPNFILJKJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.41, ALogP 3.03, HBA 7, HBD 0, PSA 74.08, QED 0.67
Compound (SMILES): COC(=O)c1ccc(NC(=O)Cn2nnc3ccccc32)cc1
InChIKey: VVVHNZQEZTWYFA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.31, ALogP 1.86, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): Cl.OC1(c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1
InChIKey: VIZLYCWIRBAAQI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.4, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2nn(C)cc2Cl)cc1
InChIKey: GZRHKRSDLSOQRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.79, ALogP 2.92, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1C
InChIKey: ZRTFNFNZSJOQOW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.78, ALogP 3.19, HBA 6, HBD 2, PSA 131.4, QED 0.34
Compound (SMILES): O=c1cc(CCl)nc2sc3ccccc3n12
InChIKey: JUDOZXZVWBCGSJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.71, ALogP 2.65, HBA 4, HBD 0, PSA 34.37, QED 0.62
Compound (SMILES): CCOc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: UTBDVNWZTNDVJV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 344.84, ALogP 3.7, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: MOMLKVIZCNOQEP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 3.16, HBA 6, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1)N1CCCC1
InChIKey: NTGYPULMSTZNHM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.77, ALogP 4.28, HBA 4, HBD 0, PSA 72.68, QED 0.61
Compound (SMILES): CCCCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1
InChIKey: WMEGOPLZTVVYHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.49, ALogP 4.04, HBA 6, HBD 0, PSA 58.98, QED 0.64
Compound (SMILES): O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(c2ccccc2)CC1
InChIKey: LOJWCKAJJWXFDG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 462.62, ALogP 4.21, HBA 5, HBD 1, PSA 61.34, QED 0.59
Compound (SMILES): CCOC(=O)c1sc(N2N=C(C)C(N=Nc3cccc(C)c3)C2=O)nc1C
InChIKey: VWWACEFJSDMIAT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.45, ALogP 3.81, HBA 8, HBD 0, PSA 96.58, QED 0.58
Compound (SMILES): O=C(ONc1ccc(N=NC(=O)c2ccccc2O)cc1)c1ccccc1
InChIKey: OGPYGIDFVBMGFB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.36, ALogP 4.5, HBA 6, HBD 2, PSA 100.35, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSc3nnc(-c4ccccc4)o3)ccc12
InChIKey: CHPATGWRKBIUFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.43, ALogP 4.32, HBA 7, HBD 0, PSA 78.36, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1ccccn1
InChIKey: VLXJCTIPUCCTKN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.25, ALogP 1.88, HBA 3, HBD 0, PSA 50.27, QED 0.75
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccccc2Cl)NC(S)=N1
InChIKey: RDNWJKJQHDSESZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.85, ALogP 3.58, HBA 4, HBD 3, PSA 66.38, QED 0.73
Compound (SMILES): Cc1sc(NC(=O)c2ccco2)c(CN2CCC(C)CC2)c1C
InChIKey: OIYGGHWBGSHOEM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.47, ALogP 4.44, HBA 4, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: AAYTXOPXLXAKHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.28, ALogP 4.5, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(CCCN(C)C)c1ccccc1CC2.Cl
InChIKey: PZDVINPJHGVCMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.49, ALogP 4.44, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: YAOINVBRFQCNER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.52, HBA 7, HBD 1, PSA 90.45, QED 0.74
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCCC1
InChIKey: PLMWOODVIGVQAT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.51, ALogP 2.75, HBA 6, HBD 2, PSA 114.71, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: NVJRXABEDCLMRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.39, ALogP 2.38, HBA 4, HBD 3, PSA 110.52, QED 0.78
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2CCOc2ccc(C)cc2)c1
InChIKey: CXNHBHFLGWGAIC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 5.01, HBA 5, HBD 0, PSA 45.51, QED 0.43
Compound (SMILES): Cc1nc(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)sc1C(=O)N(C)C
InChIKey: JQQLWAPXCBNJBI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.92, ALogP 4.76, HBA 6, HBD 0, PSA 61.94, QED 0.62
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: ZANXKUYWOKRINS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 360.31, ALogP 3.23, HBA 7, HBD 2, PSA 152.26, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIKey: XOBODSXIUJMSFJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.44, ALogP 3.54, HBA 5, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2
InChIKey: YMYAQPIAZPJYKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.42, ALogP 3.27, HBA 5, HBD 0, PSA 62.98, QED 0.49
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: XJUOUNHICMQCLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.35, ALogP 1.2, HBA 7, HBD 0, PSA 89.98, QED 0.56
Compound (SMILES): CCN(CC)C(=O)C(C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O
InChIKey: NJPLTJJVDDVFSW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 391.81, ALogP 2.7, HBA 6, HBD 0, PSA 102.52, QED 0.31
Compound (SMILES): CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O
InChIKey: CTGVFOIXEATLQC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.28, ALogP 5.2, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
InChIKey: OEKVGCSOGJLZRF-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 415.56, ALogP 3.48, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)CC(=O)N1
InChIKey: PETRCCPIPWYVPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.83, ALogP 2.97, HBA 5, HBD 1, PSA 79.19, QED 0.83
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1
InChIKey: LBQIJVLKGVZRIW-CYBMUJFWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): CCc1cccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2ccc(OC)c(Cl)c2)c1
InChIKey: GDXDWMWNVDPKTQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.9, ALogP 4.05, HBA 6, HBD 1, PSA 78.15, QED 0.49