lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O
InChIKey: RXQZYNODZDCCKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 511.71, ALogP 2.43, HBA 8, HBD 1, PSA 104.61, QED 0.5
Compound (SMILES): Cc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2=O)cc1C
InChIKey: LTHLMQIYNOBKME-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 457.55, ALogP 1.86, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(F)cc1
InChIKey: QUIAOAFPNWSUMU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.78, ALogP 5.54, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): COCCN1CC(=O)N(c2cccc(C)c2C)C(c2ccc(Cl)cc2)C1=O
InChIKey: YLOYIIKMIOEYKE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.88, ALogP 3.52, HBA 3, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)C1CC(=O)N(C2CCCC2)C1
InChIKey: CAQPJWZADUFHTI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.55, ALogP 1.71, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1OCC
InChIKey: UDWNQXAAYSBBGF-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 473.55, ALogP 3.4, HBA 7, HBD 1, PSA 117.96, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)O)cc1
InChIKey: XTCIPBHRVYICGT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 259.28, ALogP 0.45, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): CCN(CCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)c1ccccc1
InChIKey: MMGHBKRCUCRVNT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.57, ALogP 3.81, HBA 6, HBD 1, PSA 53.5, QED 0.58
Compound (SMILES): CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O
InChIKey: TUSGHQTZYMNUON-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.8, ALogP 3.02, HBA 3, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): CSc1nsc(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: VXNGKEJJVCODCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.51, ALogP 3.6, HBA 8, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCc2ccccc21
InChIKey: DVJCXKBTBXXIKT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.49, ALogP 3.98, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): CCc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccccc2)cc1
InChIKey: ANPKFWHLNWHAIG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.59, ALogP 5.84, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncnc3c2sc2ccccc23)cc1
InChIKey: BJKZIQSCVRQXDL-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 395.51, ALogP 4.97, HBA 6, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UONPIBNFNBROTL-NRFANRHFSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.91, ALogP 5, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CCCOC(=O)Cc1c(O)nc2ccccc2c1O
InChIKey: GZGDKWSUKCDQKU-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 261.28, ALogP 2.14, HBA 5, HBD 2, PSA 79.65, QED 0.82
Compound (SMILES): CS(=O)(=O)/C(C#N)=C\c1cnc(S(=O)(=O)c2ccccc2)s1
InChIKey: NJQVLZGGPVRKEO-GHXNOFRVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 354.43, ALogP 1.88, HBA 7, HBD 0, PSA 104.96, QED 0.78
Compound (SMILES): CCC1(C)CC(CCNS(=O)(=O)c2ccc(C)cc2)(c2ccc(C)cc2)CCO1
InChIKey: ZXZVWAIFXMVYPV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 415.6, ALogP 4.89, HBA 3, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIKey: BTFOXJKPOZODJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.53, ALogP 1.79, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CSc1nnnn1-c1cccc(O)c1
InChIKey: CACHDMAEKVFSIA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 208.25, ALogP 1.09, HBA 6, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCOC(=O)CNc1nc(Cl)c(C#N)s1
InChIKey: PXVIWSTWEYYIOC-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 245.69, ALogP 1.64, HBA 6, HBD 1, PSA 75.01, QED 0.82
Compound (SMILES): COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12
InChIKey: DOYOMWGGFUTYAT-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 323.35, ALogP 3.31, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): COc1ccc(F)cc1Cn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: WOIYBBOVBGHQOR-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 328.3, ALogP 2.29, HBA 5, HBD 1, PSA 81.42, QED 0.79
Compound (SMILES): CCCCCCNCc1ccc(Br)cc1.Cl
InChIKey: UIWJNBQXORRKKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.21, ALogP 4.12, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1Br)c1cnc2sc(N3CCCCCC3)nn2c1=O
InChIKey: NRWOGQXIHYKEJW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.37, ALogP 3.22, HBA 7, HBD 1, PSA 79.6, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: NBSRUZQXRUNPNY-NXVVXOECSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.31, ALogP 2.15, HBA 6, HBD 3, PSA 142.41, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1
InChIKey: HSOYIEZSTQDFAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.3, ALogP 1.92, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cncc(Br)c1
InChIKey: FYCKFNSMDWLAEQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.21, ALogP 2.88, HBA 5, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): CNC(=O)COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1
InChIKey: CJGZLBCGMSWUJE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.35, ALogP 1.73, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CC[N+](CC)(CC)CC(=N)NO.[Cl-]
InChIKey: DJCJVUTYDKGION-UHFFFAOYSA-M
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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 174.27, ALogP 0.82, HBA 2, HBD 3, PSA 56.11, QED 0.25
Compound (SMILES): Clc1ccc(-c2csc(Nc3cccnc3)n2)cc1
InChIKey: YTVIGZGBMRHPFK-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 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccc(Cl)cc2)n1
InChIKey: PUEDVHMLVSIAOO-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 307.74, ALogP 4.46, HBA 4, HBD 0, PSA 58.8, QED 0.72
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: MAQBVAPOWAFDSU-QQCUFOOUSA-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 466.01, ALogP 7.51, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCOCC3)nc(-c3ccccc3)n2)n1
InChIKey: JGMQQBRIBRFJKE-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 335.41, ALogP 2.78, HBA 6, HBD 0, PSA 56.07, QED 0.74
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2ccc(C(C)C)cc2)c1C
InChIKey: HGTDMICIMPVFKK-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 388.51, ALogP 5.82, HBA 3, HBD 1, PSA 51.1, QED 0.52
Compound (SMILES): Brc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12
InChIKey: OWDOJAVQYXWKJY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.31, ALogP 4.39, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=O)CC2)cc1
InChIKey: CJUOJWOTOIMYME-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 378.43, ALogP 2.15, HBA 7, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCc3cn4ccccc4n3)no2)cc1C
InChIKey: ZXPZRVDZGWRTEU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.42, ALogP 3.45, HBA 6, HBD 1, PSA 81.66, QED 0.56
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(O)n3n2)c1
InChIKey: NOTLTESZMFZPEP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 301.35, ALogP 4.08, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(Cl)cc1
InChIKey: BUKRXZXJECRYGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.81, ALogP 4.28, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CN1C[C@@H]2C(c3ccc(C(F)(F)F)cc3)C3(c4cccnc4)CC2(C3)[C@H]1c1ccccc1
InChIKey: KNAYUGWIXSDDAM-AKDYQPJCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.51, ALogP 6.22, HBA 2, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): CCC(C(=O)NCCCN(CC)CC)n1ncn2c(cc3occc32)c1=O
InChIKey: ICASMTVUDXGJGZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.46, ALogP 2.04, HBA 7, HBD 1, PSA 84.78, QED 0.58
Compound (SMILES): Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1
InChIKey: DOTVOVWLDYGGKS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 3.71, HBA 4, HBD 0, PSA 42.16, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccncc3)c2)cc1
InChIKey: XOKSVNUSZBTXNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.82, ALogP 4.25, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cncnc21
InChIKey: CZDQOFPOXWJVGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 272.7, ALogP 2.04, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): Cc1occc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XCBYXSKHHFELCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.18, ALogP 3.54, HBA 2, HBD 1, PSA 42.24, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])c2ccccc2[n+]1[O-]
InChIKey: YRPLTHBJMGSMKH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.19, ALogP 1.69, HBA 3, HBD 0, PSA 70.08, QED 0.31
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3sccc3n2C)c1
InChIKey: DGXBSDSNXBUMHC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.38, ALogP 3.51, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): NC(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12
InChIKey: HDRBWCRNQYRTJM-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 350.4, ALogP 2.24, HBA 5, HBD 1, PSA 88.12, QED 0.92
Compound (SMILES): C=CCNC(=O)c1nn2cccnc2c1Cl
InChIKey: CBILHBXWXUQROT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 236.66, ALogP 1.3, HBA 4, HBD 1, PSA 59.29, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: QMGQWENMCAANIE-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 358.46, ALogP 2.58, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): CCNc1ccc2c(Cl)cc(=O)oc2c1
InChIKey: OHVFDYQBAHVHMB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.66, ALogP 2.88, HBA 3, HBD 1, PSA 42.24, QED 0.8
Compound (SMILES): CN(C)CCCn1cnc2c(c1=N)C(c1ccccc1)c1ccc3ccccc3c1O2
InChIKey: XKIJFVOBHVZJJC-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 410.52, ALogP 4.75, HBA 5, HBD 1, PSA 54.14, QED 0.45
Compound (SMILES): COc1cccc(-n2c(S)nnc2CCn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: TYTVCIUEWWAGKM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 10633 nM (pChEMBL 4.96999979019165)
Descriptors: MW 374.43, ALogP 2.53, HBA 9, HBD 1, PSA 100.9, QED 0.4
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2ccc(C)cc2)[n+]([O-])c2ccccc21
InChIKey: SIJBSCWNMSDKFG-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 354.36, ALogP 1.6, HBA 6, HBD 0, PSA 84.47, QED 0.39
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc2ncccc2o1
InChIKey: DMHQSSCGEKEAJT-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 313.38, ALogP 3.57, HBA 5, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1
InChIKey: KZECSTGGOLYZLL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.51, ALogP 2.88, HBA 7, HBD 0, PSA 73.66, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1Nc1ccccc1
InChIKey: ROBWRXZIHLSQPY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.44, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ZWKPWDKSAZXVMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.98, ALogP 5.17, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc([N+](=O)[O-])c5)cs4)c(=O)n(-c4ccccc4C)c3C2)cc1
InChIKey: MTFWHXCATQYTSN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 563.64, ALogP 6.77, HBA 8, HBD 0, PSA 104.33, QED 0.17
Compound (SMILES): Cc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
InChIKey: NUYWXLCYLLSEBN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.51, ALogP 1.96, HBA 5, HBD 0, PSA 56.75, QED 0.8
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1[N+](=O)[O-]
InChIKey: INCCZBKYRPVEAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.26, ALogP 0.41, HBA 6, HBD 2, PSA 121.65, QED 0.36
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2)on1
InChIKey: QJHJTCWMRMJRBM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 290.75, ALogP 3.67, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIKey: QSZFAEGVOMWNJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.58, ALogP 3.81, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccc(C(C)C)cc4)nnn3c3ccsc23)c1
InChIKey: KNYWZHASSUAUNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.62, ALogP 5.66, HBA 8, HBD 1, PSA 89.25, QED 0.35
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccc(C)c(F)c3)cc2c1
InChIKey: CMXUKKOQMOIOGB-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 298.32, ALogP 3.88, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): COc1cc(C)c(NC(=O)C(=S)N2CCCC2)cc1C
InChIKey: CEYPKJQEJNQHFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.4, ALogP 2.67, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)/C=C/c4ccccc4)CC3)nc2s1
InChIKey: AEBOQUBPSCTQJF-VAWYXSNFSA-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 471.59, ALogP 3.48, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)C(F)(F)F
InChIKey: GHVXUDHRVLIKTJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.38, ALogP 3.17, HBA 5, HBD 2, PSA 93.09, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: CPZQYGGTZCHHPW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.53, ALogP 2.61, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CCn1cc([N+](=O)[O-])c(=O)c2cc(F)c(N3CCOCC3)cc21
InChIKey: YYRWZOQBBZSROK-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 321.31, ALogP 1.91, HBA 6, HBD 0, PSA 77.61, QED 0.64
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC)cc1
InChIKey: YXHFUHKQZRKBOM-LGMDPLHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 388.5, ALogP 4.3, HBA 5, HBD 1, PSA 70.71, QED 0.39
Compound (SMILES): Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1
InChIKey: MBIFEAPNGXDRFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.5, ALogP 2.52, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: FHISDIQFXRRLQO-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 425.53, ALogP 2.34, HBA 5, HBD 2, PSA 112.65, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1OC
InChIKey: SXXIAENMNTXNEU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.45, ALogP 3.28, HBA 4, HBD 0, PSA 42.01, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)n(OCc3ccc(Cl)cc3)c2c1
InChIKey: DXBPSDRBNDZPRI-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 379.8, ALogP 4.89, HBA 5, HBD 0, PSA 70.19, QED 0.37
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1
InChIKey: YOPRYWSZNYJJMY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.48, ALogP 4.07, HBA 6, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O
InChIKey: AZRHYCZGOWRXOB-GTEDWBNGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 665.38, ALogP 6.12, HBA 4, HBD 0, PSA 78, QED 0.25
Compound (SMILES): CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
InChIKey: GYAPNVPNVAMQAU-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 366.42, ALogP 3.46, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): NC1=NC(=O)/C(=C\C=C\c2ccccc2)S1
InChIKey: WCCUQWPSOQGNOO-DAAQNPAKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 2.17, HBA 3, HBD 1, PSA 55.45, QED 0.79
Compound (SMILES): O=C(c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1
InChIKey: WYPTXDSZVQEKEF-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 457.53, ALogP 2.66, HBA 6, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Cl)cc2)N1CCc1ccccc1
InChIKey: JEJRMWYVHAWWRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.91, ALogP 5.22, HBA 3, HBD 2, PSA 69.22, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2COc3ccc(OC)cc3C2)c(C)c1
InChIKey: ULJUBIMWKICAAJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.48, ALogP 4.04, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cn1c(CN2CCN(C(=O)c3ccccc3Cl)CC2)nc2cc([N+](=O)[O-])ccc21
InChIKey: HLCSZOSNTFNJOY-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 413.87, ALogP 3.09, HBA 6, HBD 0, PSA 84.51, QED 0.48
Compound (SMILES): CCn1c(S)nnc1CNc1cccc(C(F)(F)F)c1
InChIKey: ARDIEIQTVFBRKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.33, ALogP 3.22, HBA 5, HBD 2, PSA 42.74, QED 0.85
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(O)c4ccccc4)ccc23)cc1
InChIKey: MLQDWRAQRJVTFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.47, ALogP 3.7, HBA 6, HBD 2, PSA 98, QED 0.4