lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC2C(=O)N(c3ccc(C)c(C)c3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: PEIZQMVJGVIQOG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.5, ALogP 4.86, HBA 5, HBD 0, PSA 57.23, QED 0.5
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cncs1
InChIKey: DEQFNEZUYTWTQI-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 268.73, ALogP 3.55, HBA 4, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIKey: FZUOSNNASUJLMW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.34, ALogP 2.61, HBA 6, HBD 1, PSA 94.84, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: BUZCWELQCJCKPT-QGOAFFKASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.33, ALogP 5.46, HBA 3, HBD 2, PSA 81.82, QED 0.3
Compound (SMILES): CC(=O)c1ccc(OCC(O)COc2ccc(C(C)=O)cc2)cc1
InChIKey: JLEZFEXCHDKALY-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 328.36, ALogP 2.91, HBA 5, HBD 1, PSA 72.83, QED 0.75
Compound (SMILES): CCCCN(C(=O)c1cccc(C)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: LYUAJPYPPFRJBY-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 358.44, ALogP 2.28, HBA 5, HBD 2, PSA 101.19, QED 0.79
Compound (SMILES): CCOC(=O)C(NC(C)=O)(N1CCOCC1)C(F)(F)F
InChIKey: XYUOPOWSAKWWMC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.26, ALogP 0.28, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): COc1ccc(C(=O)OCC[N+]2(C)CCOCC2)cc1.[I-]
InChIKey: YREYRUWLAILOSQ-UHFFFAOYSA-M
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.34, ALogP 1.33, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC1CCCC(NCC(=O)Nc2ccc(C(N)=O)cc2)C1C
InChIKey: QGYCWXHMMROHGB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.41, ALogP 2.14, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): O=C(NCc1ccco1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: FGJIBAIBTSCNLH-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 329.36, ALogP 3.11, HBA 5, HBD 1, PSA 88.62, QED 0.67
Compound (SMILES): CC(OC(=O)C1CCC1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: QZXCIGFIBKLMMU-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 366.39, ALogP 3.76, HBA 5, HBD 1, PSA 68.29, QED 0.82
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc(O)cc1C(=O)O
InChIKey: JUUAEHAKSHSTGH-NTUHNPAUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.43, ALogP 2.52, HBA 7, HBD 3, PSA 120.08, QED 0.4
Compound (SMILES): COc1ccc(N2C(S)=C(C#N)C(=O)NC2c2ccco2)cc1
InChIKey: LBVCPVJJTNENHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.37, ALogP 2.59, HBA 6, HBD 2, PSA 78.5, QED 0.85
Compound (SMILES): NC(=NOC(=O)c1ccccc1F)c1nonc1N
InChIKey: FSLATCHICDGBRD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.2, ALogP 0.27, HBA 7, HBD 2, PSA 129.62, QED 0.35
Compound (SMILES): CCCCC(CC(C)O)c1nnc(S)n1-c1ccccc1
InChIKey: KLIVYBXUYVJJHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.45, ALogP 3.6, HBA 5, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CC(O)CNc1cnccn1
InChIKey: YZIKOHNWTJXHCB-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 153.18, ALogP 0.27, HBA 4, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2OC)c1C
InChIKey: JQRTVWGDPQQGNO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.38, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.8
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)NNC1=NCCC1
InChIKey: APJLVPXFLCTIJX-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 282.35, ALogP 2.06, HBA 4, HBD 3, PSA 65.52, QED 0.76
Compound (SMILES): CN1/C(=C\C(S)=Nc2ccccc2)C(C)(C)c2ccccc21
InChIKey: PPYWMUJUBCIVKS-LGMDPLHJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.45, ALogP 4.96, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)c1
InChIKey: WCFIQBODUVZTFD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.47, ALogP 3.42, HBA 8, HBD 1, PSA 99.25, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)c1
InChIKey: UGJWYHQQHCLYME-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.35, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1cccnc1
InChIKey: RFJYHXJNDAQWSR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC
InChIKey: HQYPXASDZJUORO-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 465.53, ALogP 3.69, HBA 7, HBD 2, PSA 98.49, QED 0.39
Compound (SMILES): CCNC(=O)n1nccc1C(C)Oc1cccc(C(F)(F)F)c1
InChIKey: ZWKAWSNEOQTQHT-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 327.31, ALogP 3.62, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: RJVGDWJIUDIEHX-WEVVVXLNSA-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 466.46, ALogP 4.98, HBA 7, HBD 0, PSA 80.29, QED 0.19
Compound (SMILES): COc1ccccc1C(=O)O/N=C(\N)c1ccc(Cl)cc1
InChIKey: GFZAVZGDAJQJMS-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 304.73, ALogP 2.83, HBA 4, HBD 1, PSA 73.91, QED 0.41
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIKey: IUASUIIGFJBXKQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.89, ALogP 3.54, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccncc2)c(C#N)c1C
InChIKey: IGKFXLWOEYMBOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.35, ALogP 2.75, HBA 6, HBD 1, PSA 92.08, QED 0.88
Compound (SMILES): CCCn1c(CN2CCCCC2CC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BGFCKDLADBBWJI-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 347.46, ALogP 1.61, HBA 7, HBD 0, PSA 65.06, QED 0.82
Compound (SMILES): COCc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1
InChIKey: LRHAYVFBRKDCDI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.38, ALogP 1.79, HBA 6, HBD 1, PSA 81.18, QED 0.91
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3cn4cccnc4n3)ccc2C)cc(OC)c1OC
InChIKey: SFCMNKZJAJOLJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.45, ALogP 3.98, HBA 7, HBD 1, PSA 86.98, QED 0.51
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ACKFKMWZVQMORT-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 334.27, ALogP 2.61, HBA 3, HBD 2, PSA 36.53, QED 0.83
Compound (SMILES): O=C1CCCN1CCC1CCN(C2CC(=O)N(c3ccc(Cl)cc3)C2=O)CC1
InChIKey: HEAYDAUBAJWWFS-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4786 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.91, ALogP 2.7, HBA 4, HBD 0, PSA 60.93, QED 0.71
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccc(OC(C)=O)cc2c(=O)o1
InChIKey: LRAIWDUUEWMNSD-JXMROGBWSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.33, ALogP 3.29, HBA 6, HBD 0, PSA 78.63, QED 0.54
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: FLCNACMSKXDUHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.48, ALogP 3.96, HBA 7, HBD 1, PSA 97.56, QED 0.41
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCCCC1)N1CCc2ccccc21
InChIKey: STTBDSZTRDAOTP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.41, ALogP 3.79, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): Cn1cnc2c(O)ncc([N+](=O)[O-])c21.O
InChIKey: AYEHUWOWRCMHNK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 194.15, ALogP 0.58, HBA 6, HBD 1, PSA 94.08, QED 0.53
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc(O)cc1
InChIKey: QICNHAKVGSJKIJ-BOPFTXTBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.42, ALogP 3.42, HBA 4, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC(C)c2ccccc2)cc1
InChIKey: DSXCVIAZHPMYEC-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.4, ALogP 3.02, HBA 5, HBD 1, PSA 88.42, QED 0.46
Compound (SMILES): S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl
InChIKey: HDFDCEHYEHBJDK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.37, ALogP 5.79, HBA 2, HBD 2, PSA 27.3, QED 0.64
Compound (SMILES): CC(=O)NC(=O)NC1OC(=O)C(Cl)=C1Cl
InChIKey: NYALSNBKNBTFOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 253.04, ALogP 0.4, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)CC(NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NN
InChIKey: IYCZMJMNVSEOOM-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 81350 nM (pChEMBL 4.090000152587891)
Descriptors: MW 422.53, ALogP 1.62, HBA 6, HBD 4, PSA 131.78, QED 0.26
Compound (SMILES): COc1ccc(CCC(C)Nc2ccc(F)cc2)cc1
InChIKey: UXIIBBMRNOAKGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.35, ALogP 4.27, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CSc1nc(O)c(Nc2cccc(Cl)c2)c(O)n1
InChIKey: LEZNOAKQNYCUPS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 64870 nM (pChEMBL 4.190000057220459)
Descriptors: MW 283.74, ALogP 3.01, HBA 6, HBD 3, PSA 78.27, QED 0.59
Compound (SMILES): CC(=O)c1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: OJVBWKIJNJFXPU-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 377.49, ALogP 2.48, HBA 4, HBD 3, PSA 101.62, QED 0.31
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1
InChIKey: BUISFTXXSNRDKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 4.39, HBA 3, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: SETDKPWRFHVPLJ-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.43, ALogP 2.96, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): C#CC(C)(CC)NC(=O)c1cc2cccc(CC=C)c2oc1=O
InChIKey: ANSFCQCVFAEYEK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 309.37, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCCCNCc2ccc(Br)cc2)n1.Cl
InChIKey: QKEFFLMPZIFZMS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.33, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.45
Compound (SMILES): COc1ccccc1N=C(S)NC1CCCCCC1
InChIKey: ZNASBBSBIDHMQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.42, ALogP 3.92, HBA 2, HBD 2, PSA 33.62, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc1
InChIKey: QFBFEMRXCXNYLC-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 333.39, ALogP 3.95, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Cl)c(C)c1C.O=C(O)C(=O)O
InChIKey: XLDYSWPRRAHAMA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.84, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): Clc1cccc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1
InChIKey: YDQJWVXZWZBFQJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.84, ALogP 3.9, HBA 7, HBD 0, PSA 60.9, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ncc(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: KLNSAAUPALRREL-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  49510 nM (pChEMBL 4.304999828338623)
Descriptors: MW 293.37, ALogP 3.71, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)nc(CC(C)C)nc21
InChIKey: RQYOEWWRCWWPMN-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.68, ALogP 3.28, HBA 8, HBD 1, PSA 98.88, QED 0.44
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: ZHSVAVLUGYWZLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.55, ALogP 3.03, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): N#CC1=C(N)Oc2nc(-c3ccccc3)[nH]c2C1c1cccnc1
InChIKey: JGMLGMGREXIXFV-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 66570 nM (pChEMBL 4.179999828338623)
Descriptors: MW 315.34, ALogP 2.69, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N(Cc1ccc3c(c1)OCO3)CC1CCCO1)C(=O)C(C)O2
InChIKey: YJPHIGLAALIBEN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.51, ALogP 3.05, HBA 6, HBD 0, PSA 77.54, QED 0.67
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): O=C(CN1C(=O)/C(=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)c2ccccc21)Nc1ccccc1
InChIKey: GVMLZOXOXMBDNT-VXPUYCOJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.62, ALogP 2.43, HBA 7, HBD 1, PSA 103.86, QED 0.49
Compound (SMILES): OC1=C2C(=Nc3nc(SCc4ccccc4)nn3C2c2cccs2)CCC1
InChIKey: BKWPSXGJARJGAN-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 394.53, ALogP 5.3, HBA 7, HBD 1, PSA 63.3, QED 0.61
Compound (SMILES): CCCC(NC(=O)c1c(C)noc1C)C12CC3CC(CC(C3)C1)C2
InChIKey: IBUNETHMWJUQSD-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 330.47, ALogP 4.41, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1C
InChIKey: YRPXOLGFWXYTOU-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 397.46, ALogP 2.8, HBA 8, HBD 1, PSA 99, QED 0.5
Compound (SMILES): S=C(NCC1COc2ccccc2O1)Nc1ccc(Br)cc1
InChIKey: KAFHWAHGOJLXCY-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 379.28, ALogP 3.58, HBA 3, HBD 2, PSA 42.52, QED 0.8
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccco2)c(C)c1
InChIKey: ZWRVAIVKHFVXLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.12, HBA 7, HBD 1, PSA 72.95, QED 0.29
Compound (SMILES): COc1ccc(Nc2nnc(SCC(=O)c3cc4ccccc4o3)s2)cc1
InChIKey: DQCVLEZXRGYJKV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 5.01, HBA 8, HBD 1, PSA 77.25, QED 0.35
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIKey: HWLGXOFSMYQGBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.03, ALogP 5.34, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): COCC(C)NC1=NN=C(c2c[nH]c3ccccc23)CS1
InChIKey: PPMUCCOJGIQBCN-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.4, ALogP 2.6, HBA 5, HBD 2, PSA 61.77, QED 0.91
Compound (SMILES): CC(=O)N1CCn2c3ccc(C)cc3c3cccc1c32
InChIKey: FSDBBVIBZSXXDT-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 264.33, ALogP 3.47, HBA 2, HBD 0, PSA 25.24, QED 0.61
Compound (SMILES): Cc1cccc(/C=C/c2nc3ccccc3c(=O)n2Cc2ccccc2)c1
InChIKey: VHMRXAOCALLYHW-CCEZHUSRSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=C/C=C1/C=CC=CN1C
InChIKey: MGTVLVYYBWCYDX-RLCSYUECSA-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 230.27, ALogP 1.9, HBA 4, HBD 0, PSA 53.33, QED 0.42
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccccc1F
InChIKey: NXYXFWPAWIMCPX-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: High-Throughput Screening Assay: Day 1Step 1. Add 50 μl anti-mDial (1:160 dilution in 0.1M NaHCO3 pH 9.6)/well. Incubate overnight at 4° C.Day 2Step 2. Use the plate washer to aspirate anti-mDial and wash plates 4× with PBS 100 μl per well per wash.Step 3. Add 180 μl 3% BSA in 1×PBS. Incubate for 1.5 hrs at room temperatureStep 4. Use the plate washer to aspirate the blocking solution and wash 5× with PBS 300 μl per well.Step 5. Add 50 μl of mDial containing lysate (85 μg) and incubate at RT for 3 hours.Step 6. Aspirate the lysate and wash the plate 5× (100 μl) on the plate washer.Step 7. Add 25 μl PBS to the wells.Step 8. Add 0.5 μL compound per well.Step 9. Add 24.5 μL GFP RAGE tail (125 nM) into each well for 2 hrs at room temperature.Step 10. Aspirate and wash 5× with PBS (100 μL) on the plate washer.Step 11. Add 100 ul PBS in each well.Step 12. Detection: Read on fluorescence plate reader excitation 435 nm and 485 nm emissionCompounds that blocked the binding of RAGE tail to mDial by 50% or more were subjected to 4 point dose response: 10 μM, 1 μM, 0.1 μM and 0.01 μM.Compounds that showed dose dependence were then subjected to secondary screen:Kd DeterminationsA number of representative amino and amido compounds of this invention were or can be tested for their inhibitory activity. The amino and amido compounds of the invention along with their available Kd values, as determined using conventional methods to those skilled in the art, are listed below in Table 1.
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 320.75, ALogP 3.16, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)cc3)c(=S)s2)cc1S(=O)(=O)N(C)C
InChIKey: MBPSFCDHSFWNAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 515.11, ALogP 4.61, HBA 8, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): O=C(NN=C1CCCC1)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: ABFBEJIPCGBVDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.39, ALogP 4.7, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIKey: XNOKFYDSIPIYCR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.31, ALogP 3.38, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N2CC(C)CC(C)C2)c1
InChIKey: GIYNXCBADNIXNL-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 392.45, ALogP 1.48, HBA 6, HBD 1, PSA 94.17, QED 0.71
Compound (SMILES): COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2
InChIKey: KUFHEUJHSAJDFW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.41, ALogP 4.07, HBA 4, HBD 1, PSA 29.43, QED 0.79
Compound (SMILES): Cn1c(SCc2nnc(-c3ccc(F)cc3)o2)nnc1C1COc2ccccc2O1
InChIKey: BAAOBHVTIOMRBP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.45, ALogP 3.81, HBA 9, HBD 0, PSA 88.09, QED 0.45
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCC4)c1
InChIKey: DJFWGCOGGYDSTE-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 406.49, ALogP 3.24, HBA 7, HBD 0, PSA 61.12, QED 0.67
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1cccc(C2OCCCO2)c1
InChIKey: UHWXBKRHXLBTMS-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 359.45, ALogP 4.1, HBA 5, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): CCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIKey: CJKOTYGGVKOLSP-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.36, ALogP 3.29, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): CNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: ZWWHKYZKRISHHE-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 232.31, ALogP 2.48, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C)CC2)c1O
InChIKey: FSYBQTRDRIPYDV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.21, ALogP 1.91, HBA 4, HBD 1, PSA 35.94, QED 0.92
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SNIRNPDDHJUQPU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.43, ALogP 1.61, HBA 5, HBD 2, PSA 112.65, QED 0.76
Compound (SMILES): O=C(/C(=C(\[S-])Nc1ccc(SC(F)F)cc1)[n+]1ccccc1)c1ccc(Cl)cc1Cl
InChIKey: DBYAJPFDIKMDEQ-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 483.39, ALogP 6.26, HBA 4, HBD 1, PSA 32.98, QED 0.14
Compound (SMILES): COc1ccc(OC)c(NC(S)=NCCSc2ccc(C)cc2)c1
InChIKey: UZJXOOPVZZTJNU-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 362.52, ALogP 4.5, HBA 4, HBD 2, PSA 42.85, QED 0.25
Compound (SMILES): CCc1cc2cc(C(=O)Nc3ccc(F)cc3)sc2s1
InChIKey: GNEFHPCNRHACIX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.4, ALogP 4.92, HBA 3, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2sccc2C)C(C(C)=O)=C(C)N1
InChIKey: JAQZMRKRBMZQHA-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 376.5, ALogP 3.64, HBA 7, HBD 1, PSA 79.19, QED 0.76