lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c1
InChIKey: PFQIDZPZYCNFEF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.85, ALogP 4.87, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(Br)ccc31)CCC2
InChIKey: FLQVUDGMEUSJIA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.11, ALogP 1.36, HBA 2, HBD 0, PSA 53.88, QED 0.54
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: UUXYLFDXCDHWIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.73, ALogP 3.19, HBA 5, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): O=C(O)/C=C/C(=O)NNC(=O)c1ccccc1Br
InChIKey: CVMXKPRBMFXQRR-AATRIKPKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.11, ALogP 0.85, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): Cc1ccc(C)c(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1
InChIKey: FFCPMGYQUZQPSE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cc1ccc(N/C=C(/C(=O)c2ccco2)C(=O)C(F)(F)F)cc1Cl
InChIKey: PAAFKDORHSTSLE-FLIBITNWSA-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 357.72, ALogP 4.55, HBA 4, HBD 1, PSA 59.31, QED 0.37
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: FRZWSXFSHLHUSH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.46, ALogP 2.77, HBA 4, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Fc1ccc(C2CC(c3cccs3)=NN2c2ccccc2)cc1
InChIKey: XGGOLVUVGFNMOU-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 322.41, ALogP 5.24, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: MVAPFNCEPCNHIN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 25477.02 nM (pChEMBL 4.590000152587891)
Descriptors: MW 382.42, ALogP 4.51, HBA 4, HBD 2, PSA 83.98, QED 0.54
Compound (SMILES): N#Cc1c(SCC(N)=O)nsc1SCc1ccccc1Cl
InChIKey: DVEFLMDNVQMLGU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.9, ALogP 3.54, HBA 6, HBD 1, PSA 79.77, QED 0.8
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1
InChIKey: AJABPPIXDGMZJO-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 324.09, ALogP 3.52, HBA 5, HBD 2, PSA 76.72, QED 0.88
Compound (SMILES): COC(=O)c1sc(N=C(S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C
InChIKey: HYVJKDVHTPBYQF-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 504.39, ALogP 2.29, HBA 9, HBD 3, PSA 123.91, QED 0.19
Compound (SMILES): Oc1nc(C(Cl)Cl)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: DUKANYHAEIZUED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.3, ALogP 4.43, HBA 5, HBD 1, PSA 49.25, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl)C(C)C)cc1
InChIKey: VEBAWLNIFOXVDG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.94, ALogP 3.97, HBA 6, HBD 1, PSA 102.68, QED 0.34
Compound (SMILES): CC1CCN(c2cc(N3CCOCC3)c([N+](=O)[O-])cc2F)CC1
InChIKey: YILASAAPMUVARW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.37, ALogP 2.81, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: SLTPHPQCJKBPDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 6884 nM (pChEMBL 5.159999847412109)
Descriptors: MW 246.22, ALogP 2.75, HBA 4, HBD 1, PSA 85.38, QED 0.67
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(Cl)cc4)cc23)cc1
InChIKey: WLQKMELRMLJTTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 525, ALogP 7.4, HBA 5, HBD 1, PSA 69.68, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
InChIKey: PYIZPCKLQPTKCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.57, ALogP 1.6, HBA 6, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2N)cc1
InChIKey: PKVLXFYOEDWUEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.45, ALogP 2.71, HBA 7, HBD 2, PSA 95.06, QED 0.51
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc(C)cc1C
InChIKey: FSOGLFMMOPZSSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67488 nM (pChEMBL 4.171000003814697)
Descriptors: MW 289.36, ALogP 2.22, HBA 5, HBD 1, PSA 83.41, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: NCQACZDRZNCJQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.01, ALogP 4.52, HBA 6, HBD 0, PSA 66.4, QED 0.44
Compound (SMILES): Cc1ccnc(NC(=O)Nc2cccc(F)c2)c1
InChIKey: BPECMASLXQFQDL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1nn(CCc2nnc(S)n2-c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIKey: AYXPYKKKQZYSCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.85, ALogP 3.17, HBA 8, HBD 1, PSA 91.67, QED 0.42
Compound (SMILES): O=C1/C(=C/c2cccs2)SC(=S)N1N1CCOCC1
InChIKey: FJVNTOBZEDSFDT-NTMALXAHSA-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 312.44, ALogP 2.2, HBA 6, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIKey: VCMZDCZDHKEKQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.45, ALogP 2.44, HBA 6, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CCC(=O)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIKey: DLXARWSOUGLDBK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 81570 nM (pChEMBL 4.090000152587891)
Descriptors: MW 354.27, ALogP 3.12, HBA 4, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)o1
InChIKey: UUQNZJISVPNGBR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.31, ALogP 2.05, HBA 6, HBD 1, PSA 74.05, QED 0.68
Compound (SMILES): C/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: STQNZHIHYLXQLL-FYWRMAATSA-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 342.4, ALogP 1.92, HBA 5, HBD 2, PSA 81.75, QED 0.65
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)sc2c1
InChIKey: STOGADFPNVFGKN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 456.66, ALogP 4.39, HBA 6, HBD 0, PSA 48.91, QED 0.67
Compound (SMILES): CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)O)o1
InChIKey: FOCDGTNTBIORFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.42, ALogP 5.28, HBA 5, HBD 1, PSA 89.88, QED 0.42
Compound (SMILES): CCC(Nc1ccc(-c2nc(-c3cccnc3)no2)cc1[N+](=O)[O-])c1ccccc1
InChIKey: UKTNZWLUUPDQPZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.43, ALogP 5.27, HBA 7, HBD 1, PSA 106.98, QED 0.33
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc13)CCCC2
InChIKey: RUTVOKQMSDOCFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.59, ALogP 6.18, HBA 5, HBD 2, PSA 66.49, QED 0.35
Compound (SMILES): CCCCC(=O)Nc1cc(C)c(O)c(-c2nc3ncccc3o2)c1
InChIKey: MXNFHJAKVGOHRD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.37, ALogP 4.03, HBA 5, HBD 2, PSA 88.25, QED 0.69
Compound (SMILES): O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccccc1O
InChIKey: GEBLSOVVWGTNRR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.84, ALogP 4.17, HBA 6, HBD 1, PSA 92.34, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)COc2ccccc2)c([N+](=O)[O-])c1
InChIKey: IOCOWPVADGSBJQ-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 316.31, ALogP 3.01, HBA 5, HBD 1, PSA 90.7, QED 0.63
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(F)cc1F
InChIKey: SKAWLRSYPHYZPA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.28, ALogP 1.63, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(-c4ccccc4F)n3)cc2)C1
InChIKey: QDHPUDXMXBDVJG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.52, ALogP 2.54, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): CC1(C)CC(NC(=O)C(c2ccccc2)c2ccccc2)CC(C)(C)N1
InChIKey: DPSWRDGIRFHGNJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.51, ALogP 4.24, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1
InChIKey: ZLBJEFRBAFMUAS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.59, ALogP 4.47, HBA 8, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): c1ccc(-c2ccc(OCCCn3cncn3)cc2)cc1
InChIKey: HIDHFMMPDIACKQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.34, ALogP 3.41, HBA 4, HBD 0, PSA 39.94, QED 0.65
Compound (SMILES): CC(=O)OC(COc1ccccc1)Cn1cnc2ccccc21
InChIKey: SNMPVIPGBNQOSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.35, ALogP 3.05, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(C(=O)C[n+]2ccc(N)c(C)c2C)cc1.[Br-]
InChIKey: YAWLPVCTYSVBBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.34, ALogP 2.06, HBA 3, HBD 1, PSA 56.2, QED 0.68
Compound (SMILES): COC(=O)NC(c1ccco1)[C@@]1(C(=O)OC)CCCC1=O
InChIKey: SZOUKLTWKANANF-SBXXRYSUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.29, ALogP 1.59, HBA 6, HBD 1, PSA 94.84, QED 0.67
Compound (SMILES): O=C(NCCSc1ccc(Cl)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: YIDZTQPFHOKIKN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.94, ALogP 3.69, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc(CC(S)=NCCc2ccccc2)cc1
InChIKey: LODXWHXSSDPVOQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.41, ALogP 3.81, HBA 2, HBD 1, PSA 21.59, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(S)o2)nc1
InChIKey: CQVNVBQFNZEMDY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.2, ALogP 2.44, HBA 5, HBD 1, PSA 51.81, QED 0.79
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1
InChIKey: OLATYNREAIJLCC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.43, ALogP 4.64, HBA 3, HBD 2, PSA 61.54, QED 0.42
Compound (SMILES): O=C(Oc1ccc(OC(=O)c2ccncc2)cc1)c1ccncc1
InChIKey: LGZPECRBROJIHY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.3, ALogP 2.92, HBA 6, HBD 0, PSA 78.38, QED 0.54
Compound (SMILES): CCCCn1c(SCC(=O)NC(C)CC)nc2ccc(N3CCOCC3)cc2c1=O
InChIKey: DLQUWIMWNADVMR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.59, ALogP 3.04, HBA 7, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIKey: YXBYBXICJONGGY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 1498.7 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.4, ALogP 4.09, HBA 5, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): COc1ccc(CONc2ncnc3nonc23)cc1[N+](=O)[O-]
InChIKey: HUMKUXBAFMLQRG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.25, ALogP 1.47, HBA 10, HBD 1, PSA 138.33, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: MNFXHPANZJBBQS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.42, ALogP 2.75, HBA 5, HBD 2, PSA 93.09, QED 0.72
Compound (SMILES): N#Cc1c(N2CCCC2)nsc1-c1ccccc1
InChIKey: LACGKDYFHSVEQJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.35, ALogP 3.28, HBA 4, HBD 0, PSA 39.92, QED 0.83
Compound (SMILES): CCC(=O)N=C(N)Nc1nc(C)c2cc(OC)ccc2n1
InChIKey: DIEJTWJXSMXIPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 287.32, ALogP 1.61, HBA 4, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): COc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1
InChIKey: INGCAHSUTAHMDK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 10546 nM (pChEMBL 4.980000019073486)
Descriptors: MW 297.35, ALogP 2.66, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccc(Br)cn1
InChIKey: NFKCXWNXWWCWLQ-RMKNXTFCSA-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 303.16, ALogP 3.5, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccc(-n2c(N3CCN(C)CC3)nc3sc4c(c3c2=O)CCCCC4)cc1
InChIKey: NTPAWLKPCLLDPC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.57, ALogP 3.48, HBA 7, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): CCC(C)c1ccccc1NC(=S)NC(=O)c1ccco1
InChIKey: SKLSMOLPCPHRKI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.4, ALogP 3.92, HBA 3, HBD 2, PSA 54.27, QED 0.84
Compound (SMILES): CC(OC(=O)C1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1cccc(C#N)c1
InChIKey: OSLHOPISHWNEHA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.39, ALogP 2.07, HBA 6, HBD 1, PSA 112.64, QED 0.77
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1
InChIKey: KDTQEDLURPMNNM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.52, ALogP 4.19, HBA 5, HBD 2, PSA 79.9, QED 0.44
Compound (SMILES): CCCCn1nc2cc(C(=O)NCCc3ccc(C)cc3)ccc2c1OCC
InChIKey: YNTQXLHMVQEBOI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.5, ALogP 4.52, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): Cc1ccccc1OCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NWRXGZDSFIRHIW-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 362.45, ALogP 1.77, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): O=C(O)CC[C@@]1(c2ccccc2)NC(=O)NC1=O
InChIKey: RUWPCCQWDIAGAJ-LBPRGKRZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 248.24, ALogP 0.59, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccccc2OC)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NXNZHGPIBPYSPS-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 492.58, ALogP 1.35, HBA 8, HBD 2, PSA 116.9, QED 0.49
Compound (SMILES): CN1C(=O)C2(SCC(=O)N2c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MWXCGDVAISAMSY-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 378.38, ALogP 3.61, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CCC(C(=O)NCc1ccco1)N(C(=O)CNS(=O)(=O)c1ccccc1)c1ccccc1C
InChIKey: FLPMEMQZSCISCD-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 469.56, ALogP 2.99, HBA 5, HBD 2, PSA 108.72, QED 0.47
Compound (SMILES): CC1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O
InChIKey: JTKHWKDNWKBRHI-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.31, ALogP 2.35, HBA 3, HBD 1, PSA 49.54, QED 0.61
Compound (SMILES): Cn1ncc2c(Nc3cc(Cl)cc(Cl)c3)ncnc21
InChIKey: LZORSVUOCKRESN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.15, ALogP 3.41, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIKey: SEDVDJJYSXHYLU-ZROIWOOFSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.32, ALogP 1.83, HBA 4, HBD 1, PSA 71.41, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2cccc2)cc1
InChIKey: GKRQXWIMYLOARX-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 332.4, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIKey: XVNGOOYRULSKGT-LDADJPATSA-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 399.43, ALogP 5.35, HBA 4, HBD 1, PSA 70.93, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1-2
InChIKey: GWEBVBWBASDHFZ-DARPEHSRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.38, ALogP 4.49, HBA 3, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccccc1C(=O)O
InChIKey: BQWHUVQZKXGCIZ-CMDGGOBGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.38, ALogP 2.59, HBA 4, HBD 3, PSA 120.77, QED 0.68
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1
InChIKey: CMCDEDANRYBTJD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.42, ALogP 3.17, HBA 6, HBD 0, PSA 79.58, QED 0.52
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)cc1
InChIKey: HXDXRMVONZLUMF-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 3.46, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: PAKQAHNCXZCIGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.45, ALogP 4.23, HBA 3, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1
InChIKey: ATHWUTJRYGMUKS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.77, ALogP 2.91, HBA 6, HBD 1, PSA 107.13, QED 0.56
Compound (SMILES): Cn1c(=O)n(CC(=O)Nc2ccccc2)c2ccccc21
InChIKey: DUNMQHNUILIICO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.31, ALogP 1.98, HBA 4, HBD 1, PSA 56.03, QED 0.8
Compound (SMILES): COC(=O)c1ccc(C2N=C(S)N(c3ccccc3)C(C)=C2C(=O)Nc2ccccc2OC)cc1
InChIKey: YQLYUQFVEVZEPG-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 487.58, ALogP 5.24, HBA 6, HBD 2, PSA 80.23, QED 0.37
Compound (SMILES): COc1cccc2cc(C(=O)NCCN3CCOCC3)oc12
InChIKey: QFUJLWJRQKXRQJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 1.5, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): CC1Sc2ccc(C(=O)O)cc2NC1=O
InChIKey: QSSXMCACTGDTCK-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 223.25, ALogP 1.82, HBA 3, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JDZNIWUNOASRIK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 203.24, ALogP 2.43, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): COc1ccc(CCNc2oc(COc3ccccc3F)nc2C#N)cc1OC
InChIKey: VZRIPUUFFWSBSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.41, ALogP 3.94, HBA 7, HBD 1, PSA 89.54, QED 0.58
Compound (SMILES): Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)n(-c2ccccc2)n1C
InChIKey: TWCSZWPHPHTDJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 430.47, ALogP 3.83, HBA 5, HBD 0, PSA 33.41, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ncccn1
InChIKey: ILVFTVXKTMUAAC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 334.38, ALogP 1.8, HBA 5, HBD 1, PSA 75.19, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2csc3c2CCCC3)s1
InChIKey: CTZQTQYATIIITQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.48, ALogP 3.84, HBA 6, HBD 1, PSA 54.88, QED 0.69
Compound (SMILES): CCOc1ccc(Nc2nc(NCCN3CCOCC3)nc(OC)n2)cc1
InChIKey: YDSSNPNKZHQDHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.45, ALogP 1.77, HBA 9, HBD 2, PSA 93.66, QED 0.68
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc(NCc3ccco3)n2)cc1
InChIKey: KUCPQPDPLGDNEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.74, ALogP 3.18, HBA 7, HBD 3, PSA 96.1, QED 0.62
Compound (SMILES): COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)NC3CCCCC3)=C2)cc1OC
InChIKey: BFNCQVYOYXBOSF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 407.49, ALogP 2.02, HBA 5, HBD 1, PSA 97.3, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(SC)c1)S(C)(=O)=O
InChIKey: DZEFCARWYWTJEG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.94, ALogP 3.48, HBA 5, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1c(NCc2cccs2)sc2c1CCCC2
InChIKey: FMJYWZCQYQVDND-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433, ALogP 6.21, HBA 5, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: RNSZQQSOHAUSRI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.77, ALogP 3.08, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CC(CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(ccn3C)c2)CC1)c1ccccc1
InChIKey: HZRNSRDNRIPUIS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.58, ALogP 3.5, HBA 4, HBD 1, PSA 71.41, QED 0.64