lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1cccs1
InChIKey: OMPHDCFEWYVTRE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.46, ALogP 2.82, HBA 5, HBD 1, PSA 78.84, QED 0.91
Compound (SMILES): Cc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: PJYJAFXIBMPORJ-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 385.47, ALogP 3.97, HBA 7, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)c1
InChIKey: CWZFCJSWWWEBMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 5.75, HBA 6, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)C(C)N2CCN(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: BITOKIGIBLTXIS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.37, ALogP 1.27, HBA 4, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CN(C)CCCNCCCNC(=O)c1ccco1.O=C(O)/C=C/C(=O)O
InChIKey: CFYUWDFANDWBRF-WLHGVMLRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.35, ALogP 0.94, HBA 4, HBD 2, PSA 57.51, QED 0.64
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2cc(C)ccc2C)c1
InChIKey: BBECHTZOSJYMLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.6, ALogP 4.07, HBA 5, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): COC(=O)Cc1c(O)ccn(Cc2ccc(F)cc2)c1=O
InChIKey: LEDWEUZVDLRLEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.28, ALogP 1.46, HBA 5, HBD 1, PSA 68.53, QED 0.87
Compound (SMILES): Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1N
InChIKey: MFEZGDIPLXYJJD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.37, ALogP 1.1, HBA 5, HBD 3, PSA 110.57, QED 0.71
Compound (SMILES): O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O
InChIKey: WGSWQXLDSCUOQI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.25, ALogP 1.54, HBA 4, HBD 1, PSA 69.17, QED 0.41
Compound (SMILES): CCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(OC)cc1OC
InChIKey: VDRSWMPVUVGRTD-PDGQHHTCSA-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 394.43, ALogP 3.44, HBA 6, HBD 0, PSA 77.43, QED 0.53
Compound (SMILES): COCCn1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: PYNNNONDDMQAQH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.5, ALogP 2.06, HBA 7, HBD 2, PSA 101.48, QED 0.44
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1Cl
InChIKey: NWLIRTODYXHMOA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.16, ALogP 4.02, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Br)s2)cc(OC)c1
InChIKey: IMPPUQPUSKKQDK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 378.27, ALogP 3.33, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1ccc(-c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChIKey: ROHSXYKNRZDETL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.72
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccco1
InChIKey: POPWAZGSPCSDDP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.35, ALogP 3.85, HBA 4, HBD 2, PSA 71.34, QED 0.77
Compound (SMILES): CC(NCc1ccc(OCC(N)=O)cc1)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: BUWQOEKMJWPCQD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 342.48, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.8
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc(OC)c1
InChIKey: SKUPUNCQRSTAGF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 462.4, ALogP 1.58, HBA 7, HBD 2, PSA 120.03, QED 0.43
Compound (SMILES): COc1ccccc1NC(=O)N(Cc1cccs1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: HOCHHUWWDQZSAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.52, ALogP 4.97, HBA 7, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCc3ccccc3)cc12
InChIKey: AOBFUOFDQKCREL-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 340.38, ALogP 4.12, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CC(=C1C(=O)c2ccccc2C1=O)N1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: IUNYCMGZZLPIHD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 2.15, HBA 5, HBD 1, PSA 83.71, QED 0.64
Compound (SMILES): SC1=Nc2ccccc2SC1
InChIKey: AQWCHSYEHJCCNU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 181.28, ALogP 2.75, HBA 2, HBD 1, PSA 12.36, QED 0.61
Compound (SMILES): Cc1ccc(C)c(NC(=O)N2CCN3CCCCC3C2)c1
InChIKey: RPPDGYQWNQEWBT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 287.41, ALogP 3.01, HBA 2, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C(NS(=O)(=O)c2cccc3nsnc23)C(C)C)nc1
InChIKey: KWLBNMLPHKMGTM-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 405.51, ALogP 2.34, HBA 7, HBD 2, PSA 113.94, QED 0.65
Compound (SMILES): COc1cc(SC)ccc1C(=O)NC1CCCCC1
InChIKey: VMDUCNBKYMGHMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.41, ALogP 3.48, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MMSLQNVVEJZUGI-RZLLJLAESA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 591.71, ALogP 4.81, HBA 6, HBD 0, PSA 81.08, QED 0.27
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1
InChIKey: YTYGLKQMJWZCDC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1C
InChIKey: VSPHQEROIJCECZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 361.47, ALogP 5.24, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
InChIKey: PWHROYKAGRUWDQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
InChIKey: AVLRLJQSDAFPBD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.54, ALogP 5.7, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC1CN(c2ccccc2)NC1=O
InChIKey: ZZEYCGJAYIHIAZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 176.22, ALogP 1.17, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCn1c(SCC(=O)O)nc2sc3c(c2c1=O)CCCC3
InChIKey: RZCGXZIBYWXSJZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 2.53, HBA 6, HBD 1, PSA 72.19, QED 0.69
Compound (SMILES): CCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: WROUQCDTXNJIRD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 2.98, HBA 7, HBD 1, PSA 89.75, QED 0.34
Compound (SMILES): COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1
InChIKey: XWINZVKIWMFDJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.24, ALogP 2.55, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1
InChIKey: KLULIRLWUKLNFL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.4, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1cc(Nc2ncc(Cl)cc2Cl)n(-c2ccccc2C)n1
InChIKey: HRESVQQCQHVPCR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.22, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: BNNUFBYKHRMADK-RGEXLXHISA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.46, ALogP 3.11, HBA 5, HBD 2, PSA 81.75, QED 0.56
Compound (SMILES): O=C1CC(N2CCC(n3c(O)nc4ccccc43)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: WNPZPHQLNZASOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.43, ALogP 2.85, HBA 6, HBD 1, PSA 78.67, QED 0.67
Compound (SMILES): Nc1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1
InChIKey: XYUUNDLJMWEDFE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 313.67, ALogP 3.05, HBA 5, HBD 1, PSA 69.1, QED 0.75
Compound (SMILES): CC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1
InChIKey: AYKOZZPOOKONTQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 4.37, HBA 4, HBD 0, PSA 45.03, QED 0.61
Compound (SMILES): Cc1cc(N(C)C)c(C#N)c(N2CCCCC2)n1
InChIKey: MRRUIJWUKZCIFL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 244.34, ALogP 2.32, HBA 4, HBD 0, PSA 43.16, QED 0.8
Compound (SMILES): CCN1C(=O)CSc2ccc(C(=O)NCc3ccco3)cc21
InChIKey: XIGULXCLNQIGQK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.38, ALogP 2.67, HBA 4, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: UWQUCUVQUVMORM-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 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): COc1ccc(OC)c(Nc2nc(-c3ccccc3O)nc3ccccc23)c1
InChIKey: NDVOPZYCBHNEDI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 4.76, HBA 6, HBD 2, PSA 76.5, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)c1ccnc(C(C)(C)C)c1
InChIKey: IWIVGGIPEUXHQL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.34, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): Cc1cc(CNC(=O)COc2ccc(F)cc2F)c2ccccc2n1
InChIKey: FNVKZXKSKZMKCY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.35, ALogP 3.52, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(NCCCN1CCCCCC1)c1ccc(N2CCCC2=O)cc1
InChIKey: VNBUHBXLUNFFFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.47, ALogP 2.81, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CC(NC(=O)c1ccc(Br)s1)c1ccncc1
InChIKey: CGGYUGWWDDBGSD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.2, ALogP 3.4, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cc1ccc(SCCSc2ncccn2)cc1
InChIKey: SRWOANFVXCQHMS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.4, ALogP 3.67, HBA 4, HBD 0, PSA 25.78, QED 0.47
Compound (SMILES): CCN(CC)CCCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CC
InChIKey: WTFYOZSZGJNBKT-FQEVSTJZSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 10555 nM (pChEMBL 4.980000019073486)
Descriptors: MW 386.54, ALogP 3.19, HBA 6, HBD 1, PSA 57.17, QED 0.52
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2
InChIKey: XXHLCEXXBPUBIH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.48, ALogP 3.27, HBA 6, HBD 0, PSA 51.96, QED 0.47
Compound (SMILES): O=C(O)CSc1cc(-c2ccccc2)nc2ccccc12
InChIKey: OHRMHLAHQBYLPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.36, ALogP 4.08, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: QFPNBSCZYAZJSW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 3.78, HBA 8, HBD 1, PSA 89.99, QED 0.59
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccco4)on3)n2)cc1
InChIKey: FTKLCOWCUBPRKJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP 3.74, HBA 6, HBD 1, PSA 86.09, QED 0.59
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cncnc32)cc1
InChIKey: QEGLPUPFRXDEMI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.4, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: ALPNQSWNZBOVDR-KPKJPENVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.58, ALogP 4.17, HBA 4, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)cn2c1
InChIKey: HRYONIHVKTWMKB-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 330.37, ALogP 2.19, HBA 6, HBD 0, PSA 77.74, QED 0.69
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: HBNQUISCOCBVHL-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 416.46, ALogP 2.41, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2
InChIKey: ONWDLTBSWXSNBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.34, ALogP 3.56, HBA 5, HBD 1, PSA 48.31, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)cc2)CC1
InChIKey: KPLSAQXXYOMJBE-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 488.59, ALogP 2.82, HBA 7, HBD 1, PSA 119.81, QED 0.69
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC
InChIKey: QOTBRBTZSQDUQQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.88, ALogP 3.23, HBA 7, HBD 0, PSA 94.76, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: AIWSETDPZBCSSI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 342.4, ALogP 2.79, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: QCRPKOHYKUUKLF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: QMVVQYKXNNYVJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.37, ALogP 3.15, HBA 3, HBD 3, PSA 84.22, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Cc2nc3ccccc3[nH]2)cc1
InChIKey: DHTWLFZXAYBQAC-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 250.3, ALogP 3.3, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: VLNSVTSRPOFHBE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.42, ALogP 4.66, HBA 3, HBD 2, PSA 46.51, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccon1
InChIKey: DICPEBIRKHIIBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 237.65, ALogP 2.97, HBA 3, HBD 2, PSA 67.16, QED 0.84
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(N2CCOCC2)c2nonc12
InChIKey: DMBOMLURYKOWQA-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 357.35, ALogP 2.84, HBA 6, HBD 2, PSA 92.52, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: KLMNRNARRMFUGB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.94, ALogP 5.69, HBA 5, HBD 1, PSA 64.11, QED 0.31
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl.Cl
InChIKey: IIROMXJNZGEBKJ-YFMOEUEHSA-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 454.31, ALogP 5.48, HBA 5, HBD 1, PSA 84.24, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1
InChIKey: LONGDVWVUZWDSG-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 390.45, ALogP 2.58, HBA 6, HBD 2, PSA 97.72, QED 0.48
Compound (SMILES): O=S(=O)(NCCOC12CC3CC(CC(C3)C1)C2)c1cccc2nsnc12
InChIKey: ZRXAPLLMGHKBJL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.53, ALogP 2.96, HBA 6, HBD 1, PSA 81.18, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1OC
InChIKey: GFEYOBUZAUEQHF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.46, ALogP 3.26, HBA 5, HBD 1, PSA 67.87, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc1Cl
InChIKey: TVJXBJDXFBGTJQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.84, ALogP 2.49, HBA 6, HBD 2, PSA 114.19, QED 0.66
Compound (SMILES): c1ccc(-c2csc3ncn4cnnc4c23)cc1
InChIKey: IHYCWHDELTTWEI-UHFFFAOYSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.3, ALogP 3.01, HBA 5, HBD 0, PSA 43.08, QED 0.52
Compound (SMILES): COc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WUKWATIDYIFQIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.78
Compound (SMILES): CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1cnc(Cl)c(Cl)c1
InChIKey: KDXSFQLOYUCHGR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.31, ALogP 4.3, HBA 7, HBD 1, PSA 94.59, QED 0.51
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12
InChIKey: RMUFJGOUTMSEEA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.32, ALogP 3.36, HBA 7, HBD 0, PSA 88.11, QED 0.38
Compound (SMILES): COc1cc(C(C#N)N2CCC(c3ccccc3)=N2)ccc1O
InChIKey: HASQYFODBQDAGX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.35, ALogP 3.08, HBA 5, HBD 1, PSA 68.85, QED 0.94
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)c1ccc[nH]1
InChIKey: GDNAYAZKMJKMPI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 280.26, ALogP 2.02, HBA 6, HBD 1, PSA 102.3, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccccc2O)cc1
InChIKey: SKZWXLRCKAXPDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.88, HBA 4, HBD 2, PSA 71.69, QED 0.72
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1
InChIKey: LLAHCLJNKMLHCQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 296.35, ALogP 3.31, HBA 5, HBD 1, PSA 63.08, QED 0.45
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1C2CC[C@]2(C)OC(=O)CCC12
InChIKey: BPEWUONYVDABNZ-JSWOOFFYSA-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 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccccc1
InChIKey: RVWOBVSTCYLIMN-XZOQPEGZSA-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 392.54, ALogP 4.55, HBA 2, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): COC(=O)C1CC(=O)N(CCc2c[nH]c3ccccc23)C1
InChIKey: XMVJCSWYTDPBQW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.33, ALogP 1.73, HBA 3, HBD 1, PSA 62.4, QED 0.87
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: ISDRGWLCNUJTAI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.39, ALogP 3.06, HBA 3, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): Cc1noc(C)c1CSc1cc(C)c2ccccc2n1
InChIKey: BLXVKEMHSWUZEB-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 284.38, ALogP 4.44, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1cc2cc(C)c3nnc(SCC(N)=O)n3c2cc1OC
InChIKey: UFKGKFHWKWZHOD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.39, ALogP 1.79, HBA 7, HBD 1, PSA 91.74, QED 0.72
Compound (SMILES): O=C(NNc1ccccc1Cl)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZPPSDZPQUMSXCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.82, ALogP 5.76, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): O=c1oc2c3c4c(cc2c2c1CCC2)OCCN4CCC3
InChIKey: FTNOBBFHMFNBPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.33, ALogP 2.43, HBA 4, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: UIPQYMMMVRBSOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 2.34, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): COc1ccc(Cc2nc(-c3ccccc3)no2)cc1
InChIKey: SCUABNYBDTVXMF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.3, ALogP 3.34, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CCOc1cc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc(OCC)c1OCC
InChIKey: SPTZINXRQXCZEJ-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 467.57, ALogP 5.29, HBA 7, HBD 0, PSA 86.92, QED 0.38
Compound (SMILES): COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1
InChIKey: IPQFLUXYHYGZOT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.37, ALogP 1.99, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c(C)c2)no1
InChIKey: NFPIFLXQEXEJRI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 230.27, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.86