lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIKey: QZUHFZRDXFCUIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.71, ALogP 4.13, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: VNBFFRJJKGUCHB-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 503.61, ALogP 3.83, HBA 9, HBD 1, PSA 113.41, QED 0.42
Compound (SMILES): Cc1nc2cncnc2n(-c2ccccc2)c1=O
InChIKey: DMXQAWPRGSFYAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 238.25, ALogP 1.48, HBA 5, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: DJYLXKUBAYBXTC-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.41, ALogP 1.18, HBA 8, HBD 1, PSA 99.73, QED 0.74
Compound (SMILES): O=C(CSc1c(Cl)cccc1Cl)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: BSOSVYMOHPSHSB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.42, ALogP 6.1, HBA 4, HBD 0, PSA 33.2, QED 0.46
Compound (SMILES): CCCC(=O)NC(c1ccco1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: LJHWCRCDVDMSTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.35, ALogP 3.45, HBA 6, HBD 2, PSA 118.5, QED 0.52
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XZLCYKGQWDJQGX-BZZCMJIQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 620.73, ALogP 5.07, HBA 6, HBD 0, PSA 84.74, QED 0.26
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
InChIKey: FMLGUGPNWUFHLZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.4, ALogP 3.16, HBA 8, HBD 1, PSA 103.28, QED 0.64
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1
InChIKey: NCJZANHDHLKJNX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 386.86, ALogP 4.74, HBA 4, HBD 3, PSA 74.5, QED 0.45
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2cccs2)n1
InChIKey: XMGQRDXCZQVMMG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.8, ALogP 4.47, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2F)s1)C1=COCCO1
InChIKey: LJQOJGSBAPLIOA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.4, ALogP 2.8, HBA 7, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2C)cs1
InChIKey: IKFYVRANIDGVCD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.53, ALogP 5.49, HBA 9, HBD 2, PSA 119.28, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4c4cccnc4)c3n2)cc1
InChIKey: SIRQCMBUAUZSJK-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 481.48, ALogP 5.19, HBA 6, HBD 0, PSA 72.62, QED 0.4
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YFUKEEFTECPRLK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 314.3, ALogP 2.11, HBA 6, HBD 2, PSA 89.87, QED 0.51
Compound (SMILES): Cc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: WWJKJCDOYFKZBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.48, ALogP 3.71, HBA 5, HBD 0, PSA 68.34, QED 0.67
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: FDYCCWQHNPUFGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.52, ALogP 3.47, HBA 7, HBD 1, PSA 105.4, QED 0.6
Compound (SMILES): O=C(OCC1OC2OC3(CCCCC3)OC2C2OC3(CCCCC3)OC12)c1ccccc1
InChIKey: NUFDHWUEKBIADG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.52, ALogP 4.09, HBA 7, HBD 0, PSA 72.45, QED 0.65
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1
InChIKey: XFKAOVCSJQZYCY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.99, HBA 7, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1
InChIKey: NORCZDWWDAPIPX-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 484.59, ALogP 4.16, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): COCC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: OROZHXMJRQVIHA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.42, ALogP 2.54, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: ZIAHEDPZUGMZMM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.45, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1
InChIKey: QTRUCDUIWBUCJV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.79, ALogP 4.48, HBA 3, HBD 1, PSA 17.82, QED 0.69
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O
InChIKey: QCSUTZFIHSEGOO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.37, ALogP 4.03, HBA 3, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1
InChIKey: ZWYDNBBNRRWODW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.44, ALogP 5.38, HBA 6, HBD 0, PSA 64.8, QED 0.48
Compound (SMILES): COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br
InChIKey: ITWNUCXLIIBMTG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 469.01, ALogP 4.32, HBA 6, HBD 0, PSA 69.63, QED 0.52
Compound (SMILES): COc1ccc2nc(Nc3nc4ccc(NC(C)=O)cc4s3)sc2c1
InChIKey: WQYKAMXIXRAOBN-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 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: SGBODDRGQKZBFJ-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 247.25, ALogP 2.67, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1
InChIKey: TYWZYNYHEVTCJH-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.61, ALogP 4.53, HBA 6, HBD 1, PSA 75.94, QED 0.45
Compound (SMILES): C=CCn1c(C)cc(C(=O)COc2ccc(C)nc2[N+](=O)[O-])c1C
InChIKey: UIQMPVFCYITWMX-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4694 nM (pChEMBL 5.328000068664551)
Descriptors: MW 329.36, ALogP 3.16, HBA 6, HBD 0, PSA 87.26, QED 0.34
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: KODOISNIPJIWLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.45, ALogP 3.09, HBA 8, HBD 0, PSA 88.36, QED 0.43
Compound (SMILES): Cc1nn2c(O)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: YKHYRTQNOMSHBV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.36, ALogP 3.71, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccs2)c1
InChIKey: XRPVRHOSGACNPK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c2ccccc2c1=O
InChIKey: GEZBDIQLZLPHFK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.47, ALogP 3.66, HBA 5, HBD 2, PSA 88.26, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
InChIKey: OQXYESWOUBIQCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4.87, HBA 6, HBD 0, PSA 60.92, QED 0.33
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: DPOQPWYKFRQYMG-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 306.37, ALogP 4.43, HBA 5, HBD 0, PSA 56.74, QED 0.51
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C2SCC(=O)N2Cc2ccccc2)o1
InChIKey: QFGUMVBMVJRYGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.52, ALogP 5.21, HBA 5, HBD 0, PSA 51.27, QED 0.45
Compound (SMILES): CN1CCSc2ccc(C(=O)NCc3ccccc3F)cc21
InChIKey: KQSYNHOJPBZLAX-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 316.4, ALogP 3.3, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: RSSPJPHEDLPYAN-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 418.47, ALogP 2.14, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JFBUDBFZVIREJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): c1ccc(Nc2cccc(Nc3ccccc3)c2)cc1
InChIKey: WULZIURTBVLJRF-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.34, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): CC1Cc2ccccc2N1Cc1cc(=O)n2ccsc2n1
InChIKey: NQPNWKJSVGAUOE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 297.38, ALogP 2.71, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: CRHKUMWOQVFSSH-YBEGLDIGSA-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 422.87, ALogP 4.15, HBA 6, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: BQMHPATXTVZSSW-PMACEKPBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.65, ALogP 3.58, HBA 7, HBD 3, PSA 139.48, QED 0.4
Compound (SMILES): CCN(CCO)CCO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: SEIIVYZZBVWVTH-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. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.53
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: INJPSDSANLQOJT-JLHYYAGUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.29, ALogP 2.38, HBA 6, HBD 0, PSA 89.28, QED 0.37
Compound (SMILES): Cl.Fc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1
InChIKey: BGIVQHVIUBHNKU-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 285.35, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: HILIMHHZWMHIAJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.51, ALogP 3.18, HBA 5, HBD 2, PSA 104.39, QED 0.6
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: QOCIZDBLUXLIIB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 0.93, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): COc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12
InChIKey: POMUQRAYCOZYGL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIKey: MFMWABKBLWQCHL-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 11170 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.4, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1
InChIKey: SQXSXXRXAHKMEG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1
InChIKey: BNYFLVZOPYNPKK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.43, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccnc2)n1
InChIKey: TUXBZYWRMPRTKD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.32, ALogP 2.76, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: MEEDWCOTUDHGMN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.35, ALogP 1.82, HBA 6, HBD 3, PSA 129.81, QED 0.62
Compound (SMILES): Cc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: PIAGLTZTUCTOFR-VOTSOKGWSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S
InChIKey: LIUQYDCGBFNWRX-SAPNQHFASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GAHOHTVFWDBEJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.44, ALogP 3.33, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: LYUBETMMBKVDRM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9143 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 1, PSA 131.99, QED 0.57
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1nc[nH]n1
InChIKey: OOKKURZGDGCSCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.74, ALogP 3.52, HBA 5, HBD 2, PSA 96.7, QED 0.59
Compound (SMILES): O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIKey: DENOBPZNKHUPRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JOHWJNITFKMFJL-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 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: OGEDGQLVMMUECC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.4, ALogP 4.26, HBA 5, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-WCYYRZDKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QBCLNXPVSFEBCZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.61, ALogP 5.04, HBA 8, HBD 2, PSA 101.05, QED 0.3
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: KFHGMDQXMFHRIX-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 418.54, ALogP 3.78, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2cc(OC)c(OC)cc2n1
InChIKey: NFVLKFQKNKQLTN-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 = 5610.1 nM (pChEMBL 5.25)
Descriptors: MW 421.46, ALogP 3.02, HBA 9, HBD 2, PSA 113.72, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIKey: GYZIJDSQMMANKN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.37, ALogP 4.14, HBA 4, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1
InChIKey: MPSXPWMJSXBEON-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 447.56, ALogP 4.03, HBA 8, HBD 0, PSA 81.62, QED 0.47
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: GEQITIGPNNMFHX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 535.57, ALogP 4.1, HBA 10, HBD 0, PSA 108.44, QED 0.36
Compound (SMILES): CCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: IUSSVENDVJGLJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.73, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: NCFDOXWUWRWZFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 2.85, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UAAMMPIEVGTBAO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1
InChIKey: HWENCVNKCICZPZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.51, ALogP 2.35, HBA 10, HBD 0, PSA 102.69, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
InChIKey: GEZMALYAXNUEJF-TWKFLARCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 5.91, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: KMFXHEBBOCEAFT-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 352.77, ALogP 1.36, HBA 6, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): CNC(=O)C1C(S)=NC(N)=C(C#N)C1c1ccccc1
InChIKey: UMACFRGFIPWFNX-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 286.36, ALogP 1.17, HBA 4, HBD 3, PSA 91.27, QED 0.71
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCCC1
InChIKey: FWKJUAIFSJKLGR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 387.28, ALogP 4.61, HBA 5, HBD 2, PSA 62.45, QED 0.69
Compound (SMILES): O=C(c1ccccc1)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: CHGIZUQZOOIUTL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.36, ALogP 4.38, HBA 4, HBD 1, PSA 67.26, QED 0.48
Compound (SMILES): CCN(CCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)c1ccccc1
InChIKey: NRGAULNGKCRJOO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.57, ALogP 4.46, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): Oc1ccccc1-c1cc(-c2cccc(F)c2)[nH]n1
InChIKey: XCFBEFAETIBBCV-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 254.26, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC
InChIKey: ILCPEENVIYSJBC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.47, ALogP 1.87, HBA 8, HBD 1, PSA 108.16, QED 0.72
Compound (SMILES): Cc1ccc(C2C(C(=N)S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CJKSMIXGEGEQGJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.46, ALogP 3.83, HBA 4, HBD 3, PSA 76.17, QED 0.43
Compound (SMILES): COc1cc(C2CC(c3cccnc3)=NN2c2ccc(F)cc2)cc(OC)c1OC
InChIKey: VTERAFNFGAIBOC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.45, ALogP 4.6, HBA 6, HBD 0, PSA 56.18, QED 0.6
Compound (SMILES): Cc1cc(O)nc(NN/C=C2/C(=O)N(c3ccccc3)C(=O)c3ccccc32)n1
InChIKey: JZDNXUHZIKNIPX-SFQUDFHCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.4, ALogP 2.64, HBA 7, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O
InChIKey: WHFJXHKETRMVFW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.49, ALogP 2.45, HBA 8, HBD 0, PSA 102.87, QED 0.44
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O
InChIKey: YEXXTMQEIZGSAW-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 = 706.3 nM (pChEMBL 6.150000095367432)
Descriptors: MW 537.62, ALogP 3.44, HBA 8, HBD 0, PSA 99.94, QED 0.37
Compound (SMILES): COc1ccccc1CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIKey: BQCGRTJRCPRTMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.39, ALogP 4.29, HBA 5, HBD 1, PSA 81.05, QED 0.41
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: DPFRLQUOOVXBLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.48, ALogP 3.5, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: RHVDCYQUWOZPSG-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 366.34, ALogP 3.78, HBA 5, HBD 1, PSA 72.43, QED 0.75