lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: DUWFQCHCZKNXHZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 498.6, ALogP 0.96, HBA 6, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): Cl.c1ccc(CN2CCNCC2)nc1
InChIKey: UJVJPFLFHOIGIS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.25, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCN(CCC(=O)OCC)CC3)nc(C)nc21
InChIKey: VQAUXCONZWGKJM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.55, ALogP 3.43, HBA 8, HBD 0, PSA 76.38, QED 0.48
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)C(C)C2
InChIKey: CVLFYWJOCUEKEF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.36, ALogP 3.86, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): Cc1c(N2C(=O)c3cccc4cccc(c34)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: RYADUHJRXKVSOM-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 383.41, ALogP 3.44, HBA 5, HBD 0, PSA 64.31, QED 0.5
Compound (SMILES): O=C(O)CCCCc1nc2ccccc2s1
InChIKey: HHBVTXVPGVQCOD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.31, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WGCFLVZYYXDOOX-ZCCVPCTFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 701.77, ALogP 4.64, HBA 13, HBD 0, PSA 152.15, QED 0.11
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCC(C)CC1
InChIKey: NZRFFHZLFONZRP-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 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): COC(=O)C(C(=O)Nc1ccccc1C)C1CCCCCC1
InChIKey: PKMJALMXAFGBKC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.4, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): COc1ccc(CNCc2ccncc2)c(OC)c1.Cl
InChIKey: AXVQCZYMXOEQML-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 258.32, ALogP 2.39, HBA 4, HBD 1, PSA 43.38, QED 0.86
Compound (SMILES): CC(C)c1ccc(-c2nnn(Cc3nc4ccccc4s3)n2)cc1
InChIKey: HJBXRGQKQRQJET-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 335.44, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cc(OC)c(OC)cc2OC)CC1
InChIKey: VAFJZYVAGXXYFP-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 441.57, ALogP 4.49, HBA 6, HBD 0, PSA 57.23, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1CCc1ccccc1
InChIKey: DLGMJPDFPLCMME-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.55, ALogP 5.13, HBA 6, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): COc1cc(NC(S)=Nc2ccccn2)cc(OC)c1
InChIKey: NLSBYURQKIWQMV-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 289.36, ALogP 3.13, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): Fc1ccccc1CN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: FBXAHPUMLDZSIE-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 328.33, ALogP 4.74, HBA 1, HBD 2, PSA 24.39, QED 0.36
Compound (SMILES): Cc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(C)c(C)c2)n(C)n1
InChIKey: YLYBCGXZHNGCHE-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(NCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: LBFQUIDVSVUBSY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 3.35, HBA 5, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): Cc1ccccc1C=O
InChIKey: BTFQKIATRPGRBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 120.15, ALogP 1.81, HBA 1, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CC(C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CCC(=O)O)nn3)CC2)n1.Cl
InChIKey: RXFRGOACERIGME-JPVHUPQKSA-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 853.99, ALogP -1.54, HBA 20, HBD 4, PSA 270.46, QED 0.05
Compound (SMILES): O=C(O)CC1(C(=O)O)CCCCC1
InChIKey: SDAXMMUAZRUWNL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 186.21, ALogP 1.5, HBA 2, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)ccc2N1
InChIKey: YXPAEUSHFLEBAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.43, ALogP 1.31, HBA 5, HBD 1, PSA 99.93, QED 0.85
Compound (SMILES): CC(CN1CCOCC1)OC(=O)c1ccc(Cl)cc1Cl.Cl
InChIKey: POQJDOYPSNKNIB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.2, ALogP 2.87, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(C2/C=C\CN(Cc3ccco3)C(C)C(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: LMICLSQSEADSPI-UTCJRWHESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 434.51, ALogP 4.96, HBA 4, HBD 0, PSA 45.92, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)c1ccc2c(c1)OCO2
InChIKey: AUNFLNYQIQZFNC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.31, ALogP 2.68, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): O=C(N/C(=C\c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: ZGGVMGVHQWOVDD-QOMWVZHYSA-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 478.55, ALogP 4.17, HBA 5, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: VNYWDAYMTLLWCJ-QLGNDRPFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 954.15, ALogP -0.65, HBA 22, HBD 6, PSA 322.5, QED 0.04
Compound (SMILES): Cc1ccc2oc(-c3cccc(NC(=O)C4CCCO4)c3)nc2c1
InChIKey: ARCSQRZNZAXFFF-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 322.36, ALogP 3.92, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCCn1ccnc1C(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1
InChIKey: BEMGGMHRNBEBHI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.54, ALogP 4.05, HBA 5, HBD 0, PSA 72.27, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCCc1ccccc1)C(=O)CO2
InChIKey: PJKZJJINALRTLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.38, ALogP 2.08, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccc(OC)cc2)CC1
InChIKey: SNQISOQCZWRVTG-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 421.5, ALogP 3.76, HBA 7, HBD 0, PSA 64.13, QED 0.56
Compound (SMILES): Cl.Cl.Cn1cnc(CCN)c1
InChIKey: AGXVEALMQHTMSW-UHFFFAOYSA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): COc1ccccc1Nc1ncc(-c2cccs2)s1
InChIKey: QVDLZWPCLAUSOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): N#Cc1ccccc1CSc1ccccn1
InChIKey: HVALTVOEPXMWGN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 226.3, ALogP 3.25, HBA 3, HBD 0, PSA 36.68, QED 0.75
Compound (SMILES): CC(=O)c1cc(CC=C(C)C)c(O)cc1O
InChIKey: WIMBPCIHPXPPDB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 220.27, ALogP 2.81, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COC(=O)C(C(=O)OC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
InChIKey: SWWPLEYBHQTTBQ-UHFFFAOYSA-N
Target: Thioredoxin peroxidase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: O97161
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade. (Class of assay: confirmatory) [Related pubchem assays: 448 ]
Measurement: Potency = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.21, ALogP 3.23, HBA 7, HBD 0, PSA 95.7, QED 0.36
Compound (SMILES): Cn1cc(Br)c(-c2cccc(NC(=O)CC(C)(C)CC(=O)O)c2)n1
InChIKey: OYDXOLQVSHDCIJ-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 394.27, ALogP 3.68, HBA 4, HBD 2, PSA 84.22, QED 0.78
Compound (SMILES): CCC(=O)Nc1ccc2nc(C)n(Cc3ccccc3Cl)c(=O)c2c1
InChIKey: KWQOCASRCWQCNH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.83, ALogP 3.76, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CC(Sc1ccc(Cl)cc1)C(=O)NNC(=O)c1ccccc1O
InChIKey: PACQUCIPRCUJHY-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 350.83, ALogP 2.99, HBA 4, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)Nc1ccccc1)C(=O)C2
InChIKey: ADKFVONVCIXICR-MLGOLLRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.42, ALogP 2.82, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): C=C1CCN(CC(=O)OC)S(=O)(=O)c2ccccc21
InChIKey: HYFLTVYJYMRSDE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.33, ALogP 1.27, HBA 4, HBD 0, PSA 63.68, QED 0.77
Compound (SMILES): CN(C(=O)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)C1CCCCC1
InChIKey: BSDKDYMLACHGFE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 3.55, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: XRXBULBFZIXDEG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 426.52, ALogP 1.91, HBA 6, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)COc3cccc4ccccc34)CC2)cc1
InChIKey: RGBJARUQSUETLP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.46, ALogP 3.58, HBA 4, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): O=C(CSc1ccccn1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: LCHFDHDEEDLCPP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.43, ALogP 3.56, HBA 4, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CCCc1ccc(C(=O)NNc2ccc(F)cc2)cc1
InChIKey: JMNKDAGJMDHCRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.32, ALogP 3.54, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): Cc1nc2ccccn2c1C(=O)NC1CCCCC1
InChIKey: NRVFVAJZWDWQBR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.34, ALogP 2.71, HBA 3, HBD 1, PSA 46.4, QED 0.9
Compound (SMILES): Cc1ccccc1OCc1nnc2c3cnn(C)c3ncn12
InChIKey: CAESXNDQXKIBKB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.32, ALogP 1.9, HBA 7, HBD 0, PSA 70.13, QED 0.58
Compound (SMILES): Nc1nc(COC(=O)C2CC(=O)N(Cc3ccccc3)C2)nc(Nc2ccccc2)n1
InChIKey: GHUSFESTMIMFFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 418.46, ALogP 2.29, HBA 8, HBD 2, PSA 123.33, QED 0.56
Compound (SMILES): COc1cccc(C2N(c3ccccn3)C(=O)C3CCCN32)c1OC
InChIKey: RFUPNNNARJESAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.39, ALogP 2.61, HBA 5, HBD 0, PSA 54.9, QED 0.86
Compound (SMILES): CCCCc1nc(NCCO)c(C#N)c2c1CCCC2
InChIKey: HKUVCNAAVYKKAI-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 273.38, ALogP 2.58, HBA 4, HBD 2, PSA 68.94, QED 0.84
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1)N1CCCCC1
InChIKey: UYFKEZDNNGLWRM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.2, ALogP 4.15, HBA 2, HBD 1, PSA 48.99, QED 0.83
Compound (SMILES): COc1cccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(CC(=O)NCCc3ccc(OC)c(OC)c3)c2=O)c1
InChIKey: BCGUSKFEVRNUIN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 580.66, ALogP 2.61, HBA 10, HBD 1, PSA 121.1, QED 0.31
Compound (SMILES): CCCCNCCCOc1ccc(C)cc1Br.O=C(O)C(=O)O
InChIKey: LWWPLGQADFFJJR-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 300.24, ALogP 3.92, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1cccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)c1
InChIKey: RSYSTAUAUVNFFG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.55, ALogP 3.39, HBA 6, HBD 1, PSA 66.93, QED 0.57
Compound (SMILES): CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(N)=NC(N)=NCC(CC)CCCC.Cl
InChIKey: JEPAQYCCAYFOBU-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): CC(C)c1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIKey: NRLBTNRNWSKNPQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 408.51, ALogP 5.08, HBA 5, HBD 0, PSA 52.19, QED 0.41
Compound (SMILES): COc1ccc(CCn2c(C)c(C(C)=O)c3cc(OC(=O)c4ccco4)ccc32)cc1OC
InChIKey: FIQXWJKFHPGRSD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 447.49, ALogP 5.22, HBA 7, HBD 0, PSA 79.9, QED 0.21
Compound (SMILES): COc1c(Cl)cc(C(=O)NCc2ccco2)cc1Cl
InChIKey: MKNNBISXCGHDOC-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 300.14, ALogP 3.53, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccccc1C(=O)NCC(=O)OC1CCCCC1=O
InChIKey: IMWJXTPHCLVPEH-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 289.33, ALogP 1.78, HBA 4, HBD 1, PSA 72.47, QED 0.86
Compound (SMILES): CCOCCCNC(=O)C1CCN(S(=O)(=O)CC)CC1
InChIKey: KWBCTJAFAZTEOU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.43, ALogP 0.59, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: JHDBQQVGAVUIKM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.43, ALogP 2.98, HBA 8, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COCCN(Cc1nc(O)c2ccccc2n1)C(=O)COc1cccc(C(C)=O)c1
InChIKey: UBJZDKLMGNSIMK-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 409.44, ALogP 2.59, HBA 7, HBD 1, PSA 101.85, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: SGBGBHUQQVZYCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.46, ALogP 1.94, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)ccc1O
InChIKey: GXHQBKKAOSIHSE-DHDCSXOGSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 2.65, HBA 7, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])cnc2O)CC1
InChIKey: GTWZNHLARDJZPJ-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 476.56, ALogP 2.76, HBA 7, HBD 1, PSA 133.95, QED 0.53
Compound (SMILES): Fc1ccc(CN2CCN(c3ncccn3)CC2)c(F)c1
InChIKey: ZIQDGCBJIVIEFV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 290.32, ALogP 2.08, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: DEEVGFDRJDMMJW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.48, ALogP 1.71, HBA 8, HBD 1, PSA 98.98, QED 0.45
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCc2ccccc2C1
InChIKey: JCZGGKWHLYDLRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.81, ALogP 3.93, HBA 2, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: REIDSGGUBCJVQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.52, ALogP 6.41, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(-n3ncc(C#N)c3N)c3ccccc23)cc1C
InChIKey: LEDNXTIYDIZSHN-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 340.39, ALogP 3.55, HBA 6, HBD 1, PSA 93.41, QED 0.6
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cccnc1)c1cc(Cl)cc(Cl)c1O
InChIKey: UFMJEJYNFWHVDB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.17, ALogP 2.89, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1cccnc1)c1ccco1
InChIKey: POGSBIMVYXWKSS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.4, ALogP 3.5, HBA 5, HBD 1, PSA 83.64, QED 0.67
Compound (SMILES): Nc1n[nH]c(SCc2c(Cl)cccc2Cl)n1
InChIKey: QBRKGCKKPOXXRO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CCc1c(O)nc(SCC(=O)NCc2ccco2)nc1O
InChIKey: BPRKMSWQGRRROF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.35, ALogP 1.45, HBA 7, HBD 3, PSA 108.48, QED 0.55
Compound (SMILES): C=CCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1
InChIKey: OHMKVEWWMYBGEC-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 416.43, ALogP 4.02, HBA 6, HBD 1, PSA 92.87, QED 0.44
Compound (SMILES): CCOC(=O)NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: PADHEIZCLBAYPF-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 355.34, ALogP 1.07, HBA 8, HBD 1, PSA 109.39, QED 0.69
Compound (SMILES): COc1cc(C=O)c(Br)cc1OCc1ccc(C)cc1
InChIKey: OEFMEZNPKYBIKX-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 335.2, ALogP 4.16, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCOc1ccc(N2CC(C(=O)OCC(=O)c3ccc(OC)cc3)CC2=O)cc1
InChIKey: NIYSNDXREZUQFW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.43, ALogP 2.87, HBA 6, HBD 0, PSA 82.14, QED 0.5
Compound (SMILES): COCCCNc1nc2c(c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)n1C
InChIKey: LVAQWEHGWZYTIC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.07, HBA 8, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): Cc1nnc(NC(=O)c2ccccc2Br)s1
InChIKey: XREOVJFBGANJDQ-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 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1ccc(C)n1-c1sc2c(c1C#N)CCCC2
InChIKey: QOWIPZWEXCPCKF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.37, ALogP 3.91, HBA 3, HBD 0, PSA 28.72, QED 0.76
Compound (SMILES): CC1(C)C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)C3(Cc3ccc(F)cc3)C=C21
InChIKey: BLYVIEVFMLNMLL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 520.6, ALogP 5.62, HBA 3, HBD 0, PSA 57.69, QED 0.4
Compound (SMILES): O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: UUOMKIDRRNMGHT-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 313.33, ALogP 1.82, HBA 3, HBD 0, PSA 53.51, QED 0.85
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIKey: KKTASDANKZZOIJ-GQCTYLIASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.29, ALogP 3.26, HBA 5, HBD 0, PSA 78.67, QED 0.37
Compound (SMILES): CCCCOC(=O)n1c(=S)oc2cc(Cl)ccc21
InChIKey: SERKGZVEUSVOMO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.75, ALogP 4.4, HBA 5, HBD 0, PSA 44.37, QED 0.62
Compound (SMILES): COCc1cc(O)nc(Nc2nc(C)c3ccccc3n2)n1
InChIKey: CHQQSFFTTUPHPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.32, ALogP 2.32, HBA 7, HBD 2, PSA 93.05, QED 0.76
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: LQZPTOSJRTZBTO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.42, ALogP 2.6, HBA 6, HBD 0, PSA 53.23, QED 0.68