lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C=C3C(=O)C(C)(OC(=O)C4CCCC4)C(=O)C=C3C=C2c2ccsc2)cc1
InChIKey: FHPXQTUDJBILCK-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 489.59, ALogP 5.07, HBA 7, HBD 0, PSA 72.91, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NCc1ccco1
InChIKey: HQJCKEAWNSKHRG-VMPITWQZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.25, ALogP 2.75, HBA 2, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccco2)nc1C
InChIKey: ZGXREWNPPLHHFW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 428.42, ALogP 3.6, HBA 9, HBD 1, PSA 123.08, QED 0.47
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cncnc32)cc1
InChIKey: KFUIMWRCSPUOSL-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 268.28, ALogP 1.49, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): CCc1nn2c(=O)cc(COC(=O)COc3ccc(OC)cc3)nc2s1
InChIKey: ODMJYDJMVKJKJF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.41, ALogP 1.84, HBA 9, HBD 0, PSA 92.02, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)c1
InChIKey: WGCITFPXCFINMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.55, ALogP 2.9, HBA 5, HBD 1, PSA 80.64, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O
InChIKey: BIBWDMBKHHEKII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.31, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIKey: QRWZYIDNYQSCIM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.94, ALogP 4.84, HBA 7, HBD 2, PSA 102.44, QED 0.4
Compound (SMILES): COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIKey: OUVGTTCEDAXVTN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.57, ALogP 4.48, HBA 7, HBD 1, PSA 63.63, QED 0.51
Compound (SMILES): CCn1c(C(O)c2cccc(OC)c2OC)nc2ccccc21
InChIKey: PLYYMHYGJPDRFO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.37, ALogP 3.16, HBA 5, HBD 1, PSA 56.51, QED 0.79
Compound (SMILES): CCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1
InChIKey: KFWKZADZXDRGBM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.43, ALogP 3.5, HBA 7, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc12
InChIKey: DIPGWIGDDYUWFQ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 4515 nM (pChEMBL 5.340000152587891)
Descriptors: MW 297.29, ALogP 3.49, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)CN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: CGDMYYHDMHYJCU-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 387.91, ALogP 2.83, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccc(F)cc1
InChIKey: UGIXWPMCTBKQBZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.34, ALogP 1.48, HBA 4, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccccc2C)cc1Cl
InChIKey: UZANPFJVQXFRKQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.79, ALogP 2.36, HBA 3, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: GCHPLPHGWKAUFW-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 260.12, ALogP 2.47, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: TVSHQCGBSBQDCE-IDJVADSYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 702.67, ALogP 6.17, HBA 7, HBD 0, PSA 81.08, QED 0.21
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: FQJXMUBTZBBBEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.96, ALogP 2.28, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): CCC1=NN(C(=O)COc2ccccc2)C(O)(c2ccc(Br)cc2)C1
InChIKey: YIRMQZWLDKAXCU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.28, ALogP 3.67, HBA 4, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: GHWGDSJPZQOKTH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.9, ALogP 3.55, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(CCC1COc2ccccc2O1)NCc1ccccc1
InChIKey: GWONJSMAQMNMJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.35, ALogP 2.92, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCCn1c(=S)[nH]c2ccccc2c1=O
InChIKey: YIMVQTWMNLKAPM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.32, ALogP 2.86, HBA 3, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CCCCN([C@H](C)C(=O)Nc2cccc3ccccc23)C1=O
InChIKey: AAZPNUJADMFDPJ-YRNRMSPPSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 2.27, HBA 4, HBD 3, PSA 90.54, QED 0.68
Compound (SMILES): O=C(COn1nnc2ccc(C(F)(F)F)cc21)Nc1nnc(-c2ccccc2)o1
InChIKey: PXUVSTZNUGUXBX-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 404.31, ALogP 2.57, HBA 8, HBD 1, PSA 107.96, QED 0.54
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCOCC1
InChIKey: PGCWRGGPXZFLAY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.31, ALogP 1.88, HBA 5, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): COCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: AOIBLZXGLOLRJQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 237.28, ALogP 1.1, HBA 5, HBD 1, PSA 59.91, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1
InChIKey: XTEDJKUSPUSPOQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.19, ALogP 2.4, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)C1CC(=O)N(c2ccccc2)C1
InChIKey: DWYXOHBOEXIUKD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.56, ALogP 1.45, HBA 5, HBD 1, PSA 90.03, QED 0.66
Compound (SMILES): CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21
InChIKey: QSEXLYLHIJPKMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 4.27, HBA 5, HBD 1, PSA 80.09, QED 0.73
Compound (SMILES): CCn1c(COc2ccc(OC)cc2)nc2ccccc21
InChIKey: FZAGBIIYFVFVNN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.34, ALogP 3.64, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): CCCn1c(O)nnc1SCCN1C(=O)c2ccccc2C1=O
InChIKey: PITGZKUUTWDAJS-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 332.39, ALogP 1.78, HBA 7, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NCc2ccc3c(c2)OCO3)c1
InChIKey: GIEQUNZRTYXKPM-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 393.49, ALogP 2.56, HBA 5, HBD 2, PSA 80.23, QED 0.46
Compound (SMILES): CC(=O)NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)NC(C(=O)O)C(C)C
InChIKey: AVODXODZUNFBMI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.38, ALogP 2.24, HBA 4, HBD 3, PSA 98.74, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)CCN2CCOCC2)cc1
InChIKey: PWBNTCCKXJIKHG-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 350.44, ALogP 0.35, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC(NC(=O)c1ccccc1NC(=O)c1ccncc1)c1ccccc1
InChIKey: SUXBNUJKEBMCCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.82, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cc1ccc(OC/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: XFIVAVHAOBPFAL-PEZBUJJGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.39, ALogP 4.48, HBA 5, HBD 1, PSA 66.14, QED 0.57
Compound (SMILES): CCOc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1
InChIKey: ROYUOWKZRVTOEX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.32, ALogP 4.29, HBA 4, HBD 0, PSA 48.67, QED 0.72
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cn2nnc3ccccc32)c1
InChIKey: WKORLPDHDZUTLF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.31, ALogP 1.86, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)no1
InChIKey: DWKSZDQPZHQKJO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.23, ALogP 2.36, HBA 7, HBD 1, PSA 141.41, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2c(C)cc(=O)oc2C)cc1
InChIKey: XNYGTHISOVBPCS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.32, ALogP 2.5, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1
InChIKey: RFMOXJHOOXIYIA-SILNSSARSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.52, ALogP 3.8, HBA 5, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1
InChIKey: BFALCRNRKCAUKV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.36, ALogP 3.49, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): CCCC(=O)Nc1c(O)nc2ccccc2c1O
InChIKey: WWWLRHBPNGQELC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.27, ALogP 2.38, HBA 4, HBD 3, PSA 82.45, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1ccco1
InChIKey: XSONRWRTGTWPGH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.44, ALogP 4.69, HBA 6, HBD 0, PSA 60.92, QED 0.37
Compound (SMILES): Cc1cc(O)c(-c2[nH]nc3c2C(c2cccc(O)c2)N(Cc2cccnc2)C3=O)cc1Cl
InChIKey: JINUOYVBKLCCIQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.89, ALogP 4.59, HBA 5, HBD 3, PSA 102.34, QED 0.43
Compound (SMILES): CCOc1ccc(N(CC)S(=O)(=O)N2CCCC(C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1
InChIKey: HIVZMDAKUVEXNG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.61, ALogP 3.52, HBA 6, HBD 1, PSA 97.41, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=S)[nH]c5ccc(N6CCOCC6)cc5c4=O)cc3)CC2)cc1
InChIKey: WWJXIRHHDMTYSC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 571.7, ALogP 3.91, HBA 8, HBD 1, PSA 83.04, QED 0.35
Compound (SMILES): CC(C)CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: XPUZTISBOPKWFN-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 = 13564 nM (pChEMBL 4.869999885559082)
Descriptors: MW 312.42, ALogP 2.68, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): CC1(C(=O)N(c2ccccc2)C(C(=O)NC2CCCC2)c2ccccn2)CC(=O)N=C2C=CC=CN21
InChIKey: DSTWXPFBBCAQMC-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 483.57, ALogP 3.69, HBA 5, HBD 1, PSA 94.97, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nc1N
InChIKey: VLJAIEKCUCADNF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 2.18, HBA 11, HBD 3, PSA 154.82, QED 0.29
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2
InChIKey: AFIYKNJKFJVVGS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 409.53, ALogP 4.75, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccco1
InChIKey: RGNPXVKRXWFEEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.43, ALogP 3.4, HBA 4, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)CC1C
InChIKey: JWHRLRBUYHFHEG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 496.4, ALogP 3.4, HBA 4, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1
InChIKey: ZRHLOQUYYSCRBE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.74, ALogP 3.98, HBA 6, HBD 1, PSA 84.22, QED 0.74
Compound (SMILES): O=Cc1ccc(OCc2ccccn2)cc1
InChIKey: MKHNUKSZFMWQJL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.47, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIKey: ODWQQMIXUIGQDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.44, ALogP 1.1, HBA 7, HBD 1, PSA 119.39, QED 0.76
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: MDDREBFSSIIJQJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.38, ALogP 3.11, HBA 5, HBD 2, PSA 80.05, QED 0.72
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cc(C(F)(F)F)ccc2Cl)C(=O)C1
InChIKey: UGVSYFVMTYXUNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.74, ALogP 4.08, HBA 4, HBD 1, PSA 58.53, QED 0.82
Compound (SMILES): Cc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CC(c1ccco1)C2
InChIKey: QALULPBPXAQUPC-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 446.51, ALogP 3.34, HBA 8, HBD 0, PSA 80.93, QED 0.6
Compound (SMILES): COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1
InChIKey: MLOKLVGOIXEILT-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 = 98847 nM (pChEMBL 4)
Descriptors: MW 327.36, ALogP 2.85, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): COC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O
InChIKey: RFXGKCGJXHYOPW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 1.11, HBA 6, HBD 0, PSA 85.68, QED 0.77
Compound (SMILES): Nc1cccc2c1C(=O)N(Cc1nnc(-c3ccccc3Br)o1)C2=O
InChIKey: XUZWZMAXAQGXTJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.2, ALogP 2.88, HBA 6, HBD 1, PSA 102.32, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(/C(O)=C(/C([S-])=Nc2cccc3ccccc23)[n+]2ccccc2)c1
InChIKey: PVWFMXQJMYHOAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.49, ALogP 5.2, HBA 5, HBD 1, PSA 79.61, QED 0.09
Compound (SMILES): Cc1c(C(=O)C(=O)N2CCCc3ccccc32)c2ccccc2n1C
InChIKey: FWVCXKMSJWALHQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 332.4, ALogP 3.65, HBA 3, HBD 0, PSA 42.31, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Br)c1
InChIKey: UJQORGVOLZKBER-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.27, ALogP 4.65, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)c(C)c1
InChIKey: CXFFIBYHIRNNLG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.37, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COC(=O)C1CC1C(NC(=O)[C@H]1CCCCN1)c1ccccc1
InChIKey: GGPRFBOTPGMPKH-MYLOQMAZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 1.8, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CC(C)CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O
InChIKey: FNIJVKVXDQUCAH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.37, ALogP 2.89, HBA 4, HBD 2, PSA 103.78, QED 0.79
Compound (SMILES): CCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1
InChIKey: JDHQMNQTFMMAOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.52, ALogP 4.07, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Cl)c1Cl
InChIKey: FXMCSZOBLACMJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.14, ALogP 4.64, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(CSCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1
InChIKey: PBHJPTVPMPOORI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.45, ALogP 3.41, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)NCC1CCCO1
InChIKey: SGQCUSQOARMTKG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.52, ALogP 2.41, HBA 7, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): COc1cccc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1OC
InChIKey: SBBZTSOBLCZCDA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.41, ALogP 4.13, HBA 9, HBD 1, PSA 129.24, QED 0.5
Compound (SMILES): CCCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1
InChIKey: DLFCRGKKXJGHJI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 407.5, ALogP 4.51, HBA 7, HBD 1, PSA 81.41, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cc(Cl)ccc2C)cc1
InChIKey: SMCJVOOBSBMTPP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.87, ALogP 4.1, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1ccc(Nc2c3c(nc4nncn24)CCC3)cc1
InChIKey: FLFPEOYMLIYTOT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.32, ALogP 2.67, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(F)cc1
InChIKey: LQGKFCWYHSAMMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.48, ALogP 3.06, HBA 6, HBD 1, PSA 102.68, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(-c2ccco2)on1
InChIKey: KSWYOFGMLOJPMD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 282.3, ALogP 2.91, HBA 4, HBD 1, PSA 68.27, QED 0.78
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: LWCWEIIBQVTDRG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.34, ALogP 1.75, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CNC(=O)c1cc2ccc(OC)cc2oc1=O
InChIKey: RVPWBHJNGZGABV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.22, ALogP 1.16, HBA 4, HBD 1, PSA 68.54, QED 0.79
Compound (SMILES): Cc1cc(N2CCOCC2)n2ncc(-c3ccccc3Cl)c2n1
InChIKey: MBGHPEYQZJYPIZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.8, ALogP 3.19, HBA 5, HBD 0, PSA 42.66, QED 0.72
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cc2)n1
InChIKey: MGEOIRFAPWWGPC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.49, ALogP 2.99, HBA 5, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCN(C)CC3)o2)cc1
InChIKey: QHIDOLRDRZLGOH-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 419.55, ALogP 1.93, HBA 6, HBD 1, PSA 82.86, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3ccccc3)n2)s1
InChIKey: AIJBMSNYDXEQQX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.54, ALogP 3.96, HBA 5, HBD 1, PSA 59.06, QED 0.68
Compound (SMILES): O=C(Nc1ccon1)c1sc2cc(F)ccc2c1Cl
InChIKey: UQSVQYOKOKYETM-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 296.71, ALogP 3.93, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): C[C@@H]1CCN=C(N)S1
InChIKey: BATVOUKHGLKDGQ-SCSAIBSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 130.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.38, QED 0.53
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cccc3ccccc23)c1
InChIKey: GHKSAXKKOIYBOE-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77