lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3c(OC)ccc4ccccc34)c2c1
InChIKey: BWUKOBODZHJCND-VULFUBBASA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.54, ALogP 4.96, HBA 6, HBD 1, PSA 72.81, QED 0.25
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccccc1Cl
InChIKey: MXIGUEHPVFXSQF-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.75, ALogP 2.56, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: JBLPGHAOGSXDIB-ZMOGYAJESA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.42, ALogP 4, HBA 5, HBD 2, PSA 113.28, QED 0.29
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(OC)cc1
InChIKey: CGATWLVTOIJMGA-DEDYPNTBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.38, ALogP 3.74, HBA 6, HBD 1, PSA 68.87, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Br)cc1
InChIKey: WCDLRNWCOVTWOI-ZHACJKMWSA-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 360.21, ALogP 4.04, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(Cl)c(-c2ccco2)c(Cl)c1)=C(/O)OCC
InChIKey: AQEKUGLDXQUDLY-AGSNZIIGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.24, ALogP 5.32, HBA 6, HBD 1, PSA 81.26, QED 0.3
Compound (SMILES): CC/C(Cc1ccccc1)=N/NC(=O)CNc1ccc(F)cc1
InChIKey: IZTHNEQXQUZLCB-PGMHBOJBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 313.38, ALogP 3.36, HBA 3, HBD 2, PSA 53.49, QED 0.61
Compound (SMILES): O=C1C(/C=N/c2ccc(F)cc2)=C(O)c2ccccc21
InChIKey: UBEQJTYGPIBSTN-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.26, ALogP 3.69, HBA 3, HBD 1, PSA 49.66, QED 0.84
Compound (SMILES): O=C(Cn1nnc2ccccc21)N/N=C\c1cccs1
InChIKey: ITTJJIAUMPQPMH-ZSOIEALJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.33, ALogP 1.64, HBA 6, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIKey: JGHXOQLVCULWEO-KGENOOAVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.49, ALogP 4.35, HBA 7, HBD 0, PSA 61.53, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: ZBZFBHAQOYYOLJ-JLPGSUDCSA-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 416.51, ALogP 4.16, HBA 5, HBD 1, PSA 76.35, QED 0.38
Compound (SMILES): CN(CCCCC(=O)/C=N/O)Cc1ccccc1.O=C(O)C(Cl)Cl
InChIKey: QXIXUNPIVOBFEG-KRWCAOSLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 248.33, ALogP 2.32, HBA 4, HBD 1, PSA 52.9, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: SXIAYJRRGUWZOS-MZJWZYIUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.36, ALogP 3.67, HBA 5, HBD 2, PSA 89.02, QED 0.33
Compound (SMILES): COc1cccc(/C=N/CCNC(=O)c2nonc2N)c1O
InChIKey: VYCRRKSJDFUJPR-VIZOYTHASA-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 305.29, ALogP 0.21, HBA 8, HBD 3, PSA 135.86, QED 0.51
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccncc1
InChIKey: ZJEKSQKTAQKQLZ-DJKKODMXSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.25, ALogP 3.33, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccc(OC)cc2)cc1
InChIKey: ILKZEHQQLJGUBO-RGVLZGJSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.44, ALogP 3.47, HBA 7, HBD 0, PSA 61.53, QED 0.48
Compound (SMILES): N#Cc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1
InChIKey: SWNZBEFPZYJBGZ-WOJGMQOQSA-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 283.33, ALogP 2.4, HBA 4, HBD 1, PSA 74.48, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(C)o2)n[nH]1
InChIKey: HUEJMSNIYKFAEE-AWNIVKPZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 288.34, ALogP 2.05, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccccc3C(F)(F)F)cc2n2ccccc12
InChIKey: CGEFEKBCYCSJGL-IPPBACCNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.45, ALogP 4.82, HBA 6, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1
InChIKey: PHJGADOWCUPDAB-AFUMVMLFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 4.58, HBA 6, HBD 1, PSA 85.95, QED 0.37
Compound (SMILES): CC1CCCC/C1=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: BZRVYCIIDHUXRX-RVDMUPIBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.38, ALogP 2.22, HBA 6, HBD 2, PSA 127.69, QED 0.65
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIKey: WKTOUULXANESKP-LQSIYPFOSA-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 378.26, ALogP 3.7, HBA 6, HBD 3, PSA 109.44, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2O)CC1
InChIKey: GXHJDFKWUBEMIV-XSFVSMFZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 2.57, HBA 6, HBD 1, PSA 57.53, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: REJRUZRZEKNGGI-MFKUBSTISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.58, ALogP 5.22, HBA 7, HBD 1, PSA 60.89, QED 0.36
Compound (SMILES): Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C
InChIKey: RAAABKSMKFJUGA-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.43, ALogP 4.84, HBA 3, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): C(=N/n1cnnc1)\c1cccn1-c1ccccc1
InChIKey: WPZGPTBFWCPEAW-CXUHLZMHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.27, ALogP 1.95, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccc(Br)cc1
InChIKey: DKSSXGFTZNCTDE-KEBDBYFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.2, ALogP 3.16, HBA 4, HBD 1, PSA 67.24, QED 0.58
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)C1CC1
InChIKey: HMOTYVUWCHRUBV-MSDVTEOZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.16, ALogP 2.93, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccc(O)cc1O
InChIKey: FQESQADCJXWSJK-OQLLNIDSSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.29, ALogP 2.17, HBA 4, HBD 3, PSA 81.92, QED 0.44
Compound (SMILES): O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2
InChIKey: MMYAUGMNUBQGBT-ZBJSNUHESA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15199.86 nM (pChEMBL 4.817999839782715)
Descriptors: MW 404.34, ALogP 4.05, HBA 7, HBD 2, PSA 147.97, QED 0.38
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccn2C)[nH]n1
InChIKey: QXDLTJZVPLCQFM-RGVLZGJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.41, ALogP 2.2, HBA 7, HBD 2, PSA 102.76, QED 0.48
Compound (SMILES): COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1
InChIKey: BKQJLAWKMNQSHT-JFDXAFBFSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.53, ALogP 4.51, HBA 7, HBD 0, PSA 76.79, QED 0.44
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIKey: AORNXHJPQYWGME-HNENSFHCSA-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 417.47, ALogP 2.94, HBA 7, HBD 0, PSA 111.64, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccncc1
InChIKey: QWZNPXXZKFNQEG-XDHOZWIPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.43, ALogP 3.42, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1
InChIKey: MASGFIUFWJSBKN-UFWORHAWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.27, ALogP 2.02, HBA 4, HBD 1, PSA 63.46, QED 0.69
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCOCC1
InChIKey: WBEWOQUVJMYNNL-XYOKQWHBSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.25, ALogP 0.28, HBA 5, HBD 0, PSA 66.44, QED 0.53
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)COc1ccccc1C
InChIKey: BJVVFSIQHVKTMZ-CAPFRKAQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.4, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC
InChIKey: SYMWOTCPDBUIJE-QPSGOUHRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.74, ALogP 4.22, HBA 5, HBD 1, PSA 55.74, QED 0.64
Compound (SMILES): O/N=C1\CCCc2c1nc(-c1ccccc1F)n2O
InChIKey: ORUSSCAZYPBUJH-MHWRWJLKSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 261.26, ALogP 2.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12
InChIKey: KIZICLZWXALVBN-JYRVWZFOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\c1ccccc1
InChIKey: KMFWGHZDMJGOEA-LINOLGOLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.55, ALogP 5.61, HBA 6, HBD 1, PSA 85.06, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)s2)cc1
InChIKey: OJKHSBGVOPFOMW-CXUHLZMHSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.44, ALogP 3.79, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(O/N=C1/CCSc2ccccc21)c1ccccc1
InChIKey: SEOABUFODNEWOK-VKAVYKQESA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 283.35, ALogP 3.74, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): O=C(CC(=O)N/N=C/c1ccc(Cl)cc1Cl)NCc1ccccc1
InChIKey: DPSDKSWTOYYVTQ-SRZZPIQSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(N3CCCC3)nc12
InChIKey: LHRFIBAAVYYMBM-WGOQTCKBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.52, ALogP 3.15, HBA 8, HBD 0, PSA 76.9, QED 0.46
Compound (SMILES): CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1
InChIKey: CKGAYKFDVPKFRO-MHWRWJLKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 302.4, ALogP 2.54, HBA 6, HBD 0, PSA 60.14, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccncc2)cc1)c1ccncc1.O=S(=O)(O)O
InChIKey: ZPLSBTXVCXVMEV-VKCXLMSBSA-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 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1
InChIKey: PGOKKUHAILSTRB-RCCKNPSSSA-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 316.36, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.33
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccccc1)CCC2
InChIKey: NMIJDWGTSNPCJX-VHEBQXMUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 3.32, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccccc1)=C\c1ccco1
InChIKey: MIRPWNWHWCCNDA-SVSXJNCISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/C3CCCCC3)cc2C1
InChIKey: XFBSNBWSOLCPID-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.46, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-]
InChIKey: PDQKXFPWLJRQCN-LZYBPNLTSA-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 335.16, ALogP 4.12, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1C
InChIKey: ZNJKCROIWKCSPS-UFWORHAWSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 342.38, ALogP 2.22, HBA 8, HBD 0, PSA 86.44, QED 0.54
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl
InChIKey: QUKYFVRLDWWACA-XDHOZWIPSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 5069 nM (pChEMBL 5.289999961853027)
Descriptors: MW 317.85, ALogP 3.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: UNZIMTSFEOSRMH-XMHGGMMESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 309.37, ALogP 2.54, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: BTVKCRHHJDNWTJ-UDWIEESQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.5, ALogP 3.07, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIKey: IGCZMBBUSGRFMN-DEDYPNTBSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 464.54, ALogP 2.82, HBA 8, HBD 0, PSA 79.12, QED 0.52
Compound (SMILES): O=c1sc(/C=N/Nc2ccccc2)c(Cl)n1Cc1ccccc1
InChIKey: WHBTUJJOXPAIET-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.84, ALogP 4.06, HBA 5, HBD 1, PSA 46.39, QED 0.56
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/c3ccc(C)cc3)oc2c1
InChIKey: KZGXMNHLQZSNPX-ZZEZOPTASA-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 308.34, ALogP 3.08, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)cn1
InChIKey: UBNVVKHJWUESPZ-AUWJEWJLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.3, ALogP 2.12, HBA 6, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1
InChIKey: OPYPSSBAPSYFFS-LFIBNONCSA-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 266.77, ALogP 3.76, HBA 2, HBD 1, PSA 41.46, QED 0.48
Compound (SMILES): O=C(N/N=C/c1c(Nc2cccc(C(F)(F)F)c2)nc2ccccn2c1=O)c1ccccc1
InChIKey: BUZVKDATMXPFHN-MZJWZYIUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 451.41, ALogP 4.22, HBA 6, HBD 2, PSA 87.86, QED 0.35
Compound (SMILES): CC1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC1(C(=O)O)c1ccccc1
InChIKey: GZBLEGZPSIEDSO-HKWRFOASSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.38, ALogP 3.72, HBA 7, HBD 2, PSA 147.97, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)Cn2cnc([N+](=O)[O-])n2)cc1
InChIKey: BFJYBUFIKPFBSQ-OQLLNIDSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.29, ALogP 1, HBA 8, HBD 1, PSA 124.54, QED 0.48
Compound (SMILES): COc1ccc(/C=N/Nc2nnc(Cc3ccc(OC)c(OC)c3)c(O)n2)cc1OC
InChIKey: CLAWABVKOLLWNR-WSDLNYQXSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.45, ALogP 2.65, HBA 10, HBD 2, PSA 120.21, QED 0.39
Compound (SMILES): COc1ccc2nc(Cl)c(/C=N/Nc3ccccn3)cc2c1
InChIKey: IVIKNVBGSTVNPL-VXLYETTFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.76, ALogP 3.74, HBA 5, HBD 1, PSA 59.4, QED 0.45
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3C)c(=O)n12
InChIKey: JKAWOKSLICFPGG-OQLLNIDSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.48, ALogP 0.9, HBA 9, HBD 0, PSA 87.71, QED 0.57
Compound (SMILES): C=CCN1C(=O)C(Cc2ccc(Br)cc2)S/C1=N\N=C\c1ccco1
InChIKey: VPSUPNVJUMMGOX-YZVCZBARSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.32, ALogP 4.1, HBA 5, HBD 0, PSA 58.17, QED 0.4
Compound (SMILES): CCN1/C(=N/c2ccc(Cl)cc2)SC/C1=C\C(=O)OC
InChIKey: UJMDXQPHEXNXDI-HFVHOCQTSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.81, ALogP 3.45, HBA 4, HBD 0, PSA 41.9, QED 0.63
Compound (SMILES): Fc1ccc(/C=N/Nc2nnnn2-c2ccccc2)cc1
InChIKey: WQYPMYJVELQOSF-MHWRWJLKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.28, ALogP 2.25, HBA 6, HBD 1, PSA 67.99, QED 0.59
Compound (SMILES): CO/N=C/C(=N\Nc1ccc(OC)cc1)C(=O)c1ccc(OC)cc1
InChIKey: WQJPVCRGQGPPGE-YKTCLATHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 2.99, HBA 7, HBD 1, PSA 81.51, QED 0.45
Compound (SMILES): CCOc1ccc(/N=C2/SCCCN2C)cc1.I
InChIKey: RXTMZSKYBJPPJR-IERUDJENSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 250.37, ALogP 3.14, HBA 3, HBD 0, PSA 24.83, QED 0.82
Compound (SMILES): CC1CCCC(/C=N/c2ccc3c(c2)OCO3)=C1O
InChIKey: FQWGSDSANYLWIV-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.3, ALogP 3.75, HBA 4, HBD 1, PSA 51.05, QED 0.82
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccncc1
InChIKey: HEBPYLYLRRELDU-CVKSISIWSA-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 407.43, ALogP 4.44, HBA 6, HBD 1, PSA 85.31, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: ZAKPQRQYXVKTDH-UDWIEESQSA-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 485.43, ALogP 2.28, HBA 6, HBD 1, PSA 82.08, QED 0.5
Compound (SMILES): CCCCCCCC(=O)N/N=C/c1cccnc1
InChIKey: GLXFAVDYEVTNBN-FOWTUZBSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 247.34, ALogP 2.89, HBA 3, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: GYTHAENOSVISSX-RELWKKBWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.42, ALogP 2.47, HBA 6, HBD 0, PSA 92.52, QED 0.53
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/O[C@@H](C)c2cn([C@H](CO)Cc3ccccc3)nn2)cc1
InChIKey: MEYKUISUMFVVRJ-OQGSZNGCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 654.76, ALogP 5.98, HBA 11, HBD 1, PSA 126.52, QED 0.07
Compound (SMILES): CCCC/N=C(/C)c1c(O)oc2ccccc2c1=O
InChIKey: DCRWQJRPXZNJRD-YBEGLDIGSA-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 259.3, ALogP 3.11, HBA 4, HBD 1, PSA 62.8, QED 0.68
Compound (SMILES): O/N=C1/CCCCC1c1ccccn1
InChIKey: GVMAYKQRHPICEB-QBFSEMIESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 190.25, ALogP 2.57, HBA 3, HBD 1, PSA 45.48, QED 0.55
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C\c2sccc2C)n1
InChIKey: ACCYXZRLZXXUDX-CHHVJCJISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.44, ALogP 2.71, HBA 6, HBD 1, PSA 67.24, QED 0.4
Compound (SMILES): COc1ccc(NCC(=O)N/N=C/c2ccc3c(c2)OCCO3)cc1
InChIKey: VMRMKPQSNYOUMW-RGVLZGJSSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 341.37, ALogP 2.03, HBA 6, HBD 2, PSA 81.18, QED 0.62
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2ccc(F)cc2)=C(O)O1
InChIKey: AIGDBKCEOYPXDI-VIZOYTHASA-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 265.24, ALogP 2.61, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1ccc2cc(/C=N/NC(=O)CN3CCCCC3)c(Cl)nc2c1
InChIKey: SFWQXHRHHWAJCJ-RGVLZGJSSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 4, HBD 1, PSA 57.59, QED 0.53
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XGYMJVFWAURNHR-FSJBWODESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 438.83, ALogP 3.97, HBA 6, HBD 3, PSA 133.93, QED 0.3
Compound (SMILES): COc1cc(/C=N/N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIKey: LMNIRPYQQKCQPE-DJKKODMXSA-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 410.27, ALogP 3, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccco1
InChIKey: WMMHVAPAZLFBOI-BYNJWEBRSA-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 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39