lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1CC(=O)N1CCC(n2nccc2NC(=O)C2CCOC2)CC1
InChIKey: AMOPXTQGYVLWJL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.49, ALogP 2.27, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): CCOc1ccc(OCCOCCN2CCOCC2)cc1.O=C(O)C(=O)O
InChIKey: LUJDRMGWMQPLFJ-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 295.38, ALogP 1.81, HBA 5, HBD 0, PSA 40.16, QED 0.65
Compound (SMILES): COc1ccc(C(=O)OCc2csc(C)n2)c(O)c1
InChIKey: PWJJFOPAFDHVEW-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 279.32, ALogP 2.52, HBA 6, HBD 1, PSA 68.65, QED 0.87
Compound (SMILES): CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DWHTYTGXVLVPIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.3, ALogP 3.38, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCc1ccccc1
InChIKey: AGHZEQDXMFREGV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.3, ALogP 3.96, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2)c2ccc3ccccc3c21
InChIKey: KTUOEXOTGZPYQC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.29, ALogP 4.1, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: OBVPYRYYPRREEI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 340.38, ALogP 4.4, HBA 4, HBD 1, PSA 59.06, QED 0.72
Compound (SMILES): Cc1nc2nc(-c3ccco3)nn2c(O)c1C
InChIKey: VKISAPUNTDZPCU-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 230.23, ALogP 1.71, HBA 6, HBD 1, PSA 76.45, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: LHRSFTYNBPGENY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.26, ALogP 2.94, HBA 4, HBD 3, PSA 121.57, QED 0.59
Compound (SMILES): CCCCn1c(C(C)NC(=O)CC)nc2ccccc21
InChIKey: FSSRBRUQFPFZQF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 273.38, ALogP 3.42, HBA 3, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): Cl.c1ccc(C2CCC(N3CCNCC3)CC2)cc1
InChIKey: POOYWYOQFKXFTR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 244.38, ALogP 2.62, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CCn1ncc(C2=NOC(C(=O)NCc3ccc(OC)cc3)C2)c1C
InChIKey: ZAMWURXOYZPGKB-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 342.4, ALogP 2.03, HBA 6, HBD 1, PSA 77.74, QED 0.87
Compound (SMILES): Cc1cccc(C(=O)C2CCOC(C)(C)C2)c1
InChIKey: MRDRTCQFDIFIFG-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 232.32, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: OERPUUFEUUWZFJ-FNORWQNLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.33, ALogP 3.62, HBA 4, HBD 1, PSA 72.24, QED 0.53
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1
InChIKey: HPAZCHFDOCZHBT-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 291.26, ALogP -0.04, HBA 5, HBD 2, PSA 104.81, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCCO2
InChIKey: HAZAYJDIEUZGDJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.52, ALogP 2.52, HBA 8, HBD 2, PSA 123.69, QED 0.59
Compound (SMILES): CC(C)C(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XAIAOEBAVMVAKH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 431.3, ALogP 3.68, HBA 7, HBD 1, PSA 86.75, QED 0.7
Compound (SMILES): Sc1nnc(Cc2ccccc2)n1-c1cccc2ccccc12
InChIKey: LUHPSDBTHKIKDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.42, ALogP 4.3, HBA 4, HBD 1, PSA 30.71, QED 0.57
Compound (SMILES): O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCCCCC1
InChIKey: SJZVVBFEBWUSBP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.23, ALogP 4.12, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): CCC1CCCCN1CC(O)Cn1c2ccccc2n2c(=O)cc(C)c(C#N)c12
InChIKey: AIYONIJQDRWVHX-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 392.5, ALogP 3.06, HBA 6, HBD 1, PSA 73.67, QED 0.72
Compound (SMILES): COc1cccc(NC(S)=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)c1
InChIKey: JGIICNDIDPGOKQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.39, ALogP 1.54, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): CSCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)c1ccc(C)cc1
InChIKey: FQSYHTKIVLMDGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.61, ALogP 4.18, HBA 5, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): COc1ccc(-n2nc3ccccc3n2)cc1
InChIKey: NIRODTDWIZYNHE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 225.25, ALogP 2.43, HBA 4, HBD 0, PSA 39.94, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N(C)C)cc1
InChIKey: AYNZZBGHKIJCDG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.48, ALogP 1.75, HBA 7, HBD 0, PSA 84.41, QED 0.83
Compound (SMILES): O=C1OC(OC2CCCCC2)(c2ccccc2)c2ccccc21
InChIKey: MXPZQOASVNHSMY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 4.41, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1C
InChIKey: IZRNYGIXXBCSOV-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 376.84, ALogP 3, HBA 4, HBD 2, PSA 88.26, QED 0.57
Compound (SMILES): C=CCSc1nc(Cc2ccc(Cl)cc2)nc2ccccc12
InChIKey: KEGKAJWCHFXPGT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.85, ALogP 5.15, HBA 3, HBD 0, PSA 25.78, QED 0.37
Compound (SMILES): COc1ccc(OCc2nnc(SCC(N)=O)n2-c2ccccc2OC)cc1
InChIKey: MBPREKFXKDDLGM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 2.44, HBA 8, HBD 1, PSA 101.49, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: UOQPVSMJSRWMHY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.58, ALogP 1.61, HBA 7, HBD 2, PSA 117.28, QED 0.55
Compound (SMILES): CCN(CC)C(=O)n1cnc(-c2ccccc2)c1-c1ccccc1
InChIKey: FAAQXWJXJOKAQW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.41, ALogP 4.53, HBA 3, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl
InChIKey: HYNPQFXPTKAQCU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.17, ALogP 2.97, HBA 3, HBD 1, PSA 46.92, QED 0.95
Compound (SMILES): CCOC(=O)C1CCCN(c2cc(C)nc3cc(-c4ccc(Cl)cc4)nn23)C1
InChIKey: BFBLOMZCCUOYSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.89, ALogP 4.14, HBA 6, HBD 0, PSA 59.73, QED 0.62
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1Cl
InChIKey: OQCKAZARIUTXKW-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 377.25, ALogP 5.3, HBA 4, HBD 1, PSA 63.08, QED 0.63
Compound (SMILES): CN(C(=O)COc1ccc(Cl)cc1Br)C1CCCCC1
InChIKey: DRPOZNLZQKKDCT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 360.68, ALogP 4.27, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)c1sccc1N=C(S)N(C)C1CCCCC1
InChIKey: ICVATKSRSADSOO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 312.46, ALogP 3.72, HBA 4, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1
InChIKey: VESRJKLHANLKDM-CMVJWDLVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.7
Compound (SMILES): CCOc1ccccc1N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VVPRNUBLKGEKHW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.57, ALogP 1.21, HBA 6, HBD 2, PSA 104.97, QED 0.6
Compound (SMILES): CCc1cc2c(NCCC(=O)O)nc(C)nc2s1
InChIKey: OUGFIJKNYWLKDZ-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 265.34, ALogP 2.45, HBA 5, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): CSc1cccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)c1
InChIKey: PQWNLDQPZLWCBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.66, ALogP 5.15, HBA 4, HBD 1, PSA 18.51, QED 0.48
Compound (SMILES): COc1ccc(C2CCCN2C(=O)c2cccs2)cc1
InChIKey: JBZDUTQNCUCTJG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 287.38, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: SYXDPWLXZPSSIM-RYSUZZKOSA-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 301.3, ALogP 1.82, HBA 5, HBD 1, PSA 105.26, QED 0.21
Compound (SMILES): CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3F)CC2)c(F)c1
InChIKey: UJVJZJFSZDJIPD-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.39, ALogP 3.43, HBA 5, HBD 0, PSA 83.76, QED 0.43
Compound (SMILES): COC(=O)CCN1CCc2cc(N=Nc3ccc([N+](=O)[O-])cc3)ccc21
InChIKey: VBUURYFWBBWJLE-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 354.37, ALogP 3.94, HBA 7, HBD 0, PSA 97.4, QED 0.34
Compound (SMILES): O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc(O)cc2o1
InChIKey: MUSJNXAZJVHFCW-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 458.49, ALogP 1.78, HBA 8, HBD 1, PSA 109.52, QED 0.59
Compound (SMILES): CN1CCN(C(=O)CCc2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: QGDGXAUSXZXFKW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.76, ALogP 2.46, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): COCCNC(=O)Cn1cnc2c(cnn2-c2ccc(C)cc2)c1=O
InChIKey: MWAWPVNIRCCMPB-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 341.37, ALogP 0.65, HBA 7, HBD 1, PSA 91.04, QED 0.67
Compound (SMILES): COC(=O)C1(C(=O)OC)NOC2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C21
InChIKey: FKSFAHWMBVHZTP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.17, ALogP 0.47, HBA 8, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Br)cc1)C(c1cccs1)N1CCN(C)CC1
InChIKey: YDHCPPARWKBLFY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.45, ALogP 3.17, HBA 5, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): N#C/C(=C(/O)CCl)c1nc2ccccc2[nH]1
InChIKey: VBHBYTCRZHOJML-YFHOEESVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 233.66, ALogP 2.59, HBA 3, HBD 2, PSA 72.7, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(/C=C/C(=O)c2ccco2)cc1
InChIKey: WZRDOFYTNCBSJP-DHZHZOJOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.35, ALogP 4.16, HBA 3, HBD 1, PSA 59.31, QED 0.68
Compound (SMILES): CC(=O)c1cccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccc(C)o2)c1
InChIKey: QBVGIFXCNZBNKM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 595.69, ALogP 4.84, HBA 6, HBD 2, PSA 131.78, QED 0.24
Compound (SMILES): Cc1ccccc1CN1CCN(Cc2ccc3cccc(F)c3n2)CC1CCO
InChIKey: CFIVWYOUHGDACT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.51, ALogP 3.75, HBA 4, HBD 1, PSA 39.6, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1OC
InChIKey: WRWAJROCXNQBEG-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 497.61, ALogP 1.16, HBA 7, HBD 1, PSA 106.64, QED 0.57
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)Nc2nnc(CC)s2)nc1N
InChIKey: ZQKVWQSPRXQNJT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.44, ALogP 1.38, HBA 10, HBD 2, PSA 132.98, QED 0.42
Compound (SMILES): CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIKey: YETMNQIAQNCMMF-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 429.52, ALogP 3.51, HBA 7, HBD 0, PSA 82.35, QED 0.55
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZUQYVQFOMNYGNN-DHDCSXOGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.4, ALogP 2.37, HBA 6, HBD 1, PSA 94.17, QED 0.6
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CCNC(=O)C(C)(C)C)cc12
InChIKey: MNKWMGCRQMOQKC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.4, ALogP 3.26, HBA 3, HBD 2, PSA 62.22, QED 0.91
Compound (SMILES): O=C(Cn1ccc([N+](=O)[O-])n1)NCc1cccnc1
InChIKey: JYVRUBOFLHMDMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.24, ALogP 0.5, HBA 6, HBD 1, PSA 102.95, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)N2CCCC2)c1O
InChIKey: HXPIMJNIBRAFIF-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 263.29, ALogP 1.48, HBA 4, HBD 1, PSA 66.84, QED 0.84
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1
InChIKey: ZHLZILZVGZCQNG-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 388.27, ALogP 4.46, HBA 4, HBD 1, PSA 60.06, QED 0.72
Compound (SMILES): CCCCOC(=O)Nc1ccc(OC)cc1S(=O)(=O)N1CCOCC1
InChIKey: MARYFHOKANYNNF-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 372.44, ALogP 2.06, HBA 6, HBD 1, PSA 94.17, QED 0.74
Compound (SMILES): COC(=O)c1noc(C)c1-c1ccnn1C(=O)c1ccc(Cl)cc1
InChIKey: YCFXYWCBEFQHER-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 345.74, ALogP 2.98, HBA 7, HBD 0, PSA 87.22, QED 0.68
Compound (SMILES): CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCC(C(N)=O)CC1.Cl
InChIKey: QKBKHMZUEFMKKB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.51, ALogP 1.06, HBA 8, HBD 1, PSA 124.07, QED 0.73
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1
InChIKey: RMZLLZURRAHJBY-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 440.98, ALogP 4.96, HBA 4, HBD 3, PSA 56.4, QED 0.4
Compound (SMILES): Cc1ccc(N(C(=O)c2sc(C)nc2C)C(C(=O)NCc2ccco2)c2ccccc2)cc1
InChIKey: OAFXHUHXSWLREK-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 459.57, ALogP 5.37, HBA 5, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: NTQGGLFFMNFGMS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccc(C2c3c(C)nn(-c4ccc([N+](=O)[O-])cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1
InChIKey: CRJLQWDHIDWDDI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.49, ALogP 4.99, HBA 7, HBD 1, PSA 105.66, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)c2cccs2)CC1
InChIKey: RLDMLULGHIIDQE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 329.43, ALogP 2.67, HBA 4, HBD 1, PSA 52.65, QED 0.94
Compound (SMILES): O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: CJVWETUDYKOWHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 113.89, QED 0.37
Compound (SMILES): Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2
InChIKey: HRSUKZMYFXBXMT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.32, ALogP 2.64, HBA 4, HBD 1, PSA 55.98, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN(C)C2CCN(C)CC2)sc(C(=O)Nc2ccccc2)c1C
InChIKey: ITGPBCICMCXATJ-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 472.61, ALogP 3.45, HBA 7, HBD 2, PSA 90.98, QED 0.57
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C)nc(O)nc3O)CC2)cc1
InChIKey: ZEPOUUJZLPDJBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 0.91, HBA 8, HBD 2, PSA 123.93, QED 0.74
Compound (SMILES): Cc1nc(-c2cccc(S(=O)(=O)N3CC(C)OC(C)C3)c2)cs1
InChIKey: FTQPXQBFXHPOMK-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.48, ALogP 2.92, HBA 5, HBD 0, PSA 59.5, QED 0.85
Compound (SMILES): O=C(COC(=O)c1cccnc1O)NCCc1ccc(Cl)cc1Cl
InChIKey: KUASVSKCSVPSLD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.2, ALogP 2.61, HBA 5, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: ITIGNSOIRBVSCY-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 479.41, ALogP 3.98, HBA 5, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1c1cc(OC)c(O)c(OC)c1
InChIKey: HKUOOEQCNZLFAW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.51, ALogP 2.05, HBA 8, HBD 3, PSA 140.26, QED 0.49
Compound (SMILES): Cc1cccc(C)c1NC(=O)N1C(C(=O)O)CSC1C(=O)O
InChIKey: QAKGSPPUDHAFJM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.36, ALogP 1.75, HBA 4, HBD 3, PSA 106.94, QED 0.78
Compound (SMILES): CC(OC(=O)C1=NNC(=O)CC1)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: QWPJCUOMBZPJRF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.17, ALogP 1.52, HBA 6, HBD 2, PSA 109.75, QED 0.79
Compound (SMILES): Cc1nnc(SCC(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)o1
InChIKey: RHVAJMBADRUKCG-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 405.43, ALogP 3.13, HBA 7, HBD 1, PSA 85.84, QED 0.66
Compound (SMILES): CCCC1(C(=O)OCC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(c3ccc(OCC)cc3)C(=O)C21
InChIKey: LEGPEBKOBIHWOJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 493.6, ALogP 3.7, HBA 7, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCc1ccc(OC)c(OC)c1
InChIKey: IELIDYFVIXUFPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.5, ALogP 3.71, HBA 6, HBD 1, PSA 90.66, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: AGIHGVCFICPDIC-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 397.86, ALogP 2.91, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(C1CC(c2ccc(F)cc2)=NO1)N1CCCc2ccccc21
InChIKey: CJDKMXZXFFBQTI-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 324.36, ALogP 3.3, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccco1
InChIKey: XNNPLTHDPLJVNM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.39, ALogP 2.28, HBA 7, HBD 2, PSA 110.26, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C)cc(CN(C)C)c2O)cc1.Cl
InChIKey: OYBFTPCLUKANFK-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 299.42, ALogP 2.89, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DIGYASCXPKODLJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.33, ALogP 4.41, HBA 3, HBD 1, PSA 63.6, QED 0.71
Compound (SMILES): Nc1cc(=O)[nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIKey: BZUJIZYKQCEIES-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.27, ALogP 2.5, HBA 4, HBD 2, PSA 63.81, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCc1c(C)noc1C
InChIKey: UHTFSXXQPRYNOW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.5, ALogP 3.97, HBA 7, HBD 1, PSA 86.06, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)NC2CCOC(C)(C)C2)cc1
InChIKey: SOXVLHXMVNJNGL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.38, ALogP 3.16, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
InChIKey: KSTAJLUNRIKFHD-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 425.58, ALogP 3.77, HBA 8, HBD 1, PSA 56.9, QED 0.53
Compound (SMILES): COc1ccc(C(CNC(=O)c2cc(C)oc2C)N2CCOCC2)cc1
InChIKey: HAZRCKAZGIPDTA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 2.71, HBA 5, HBD 1, PSA 63.94, QED 0.86
Compound (SMILES): COC(=O)C1=C(C)NC(=O)/C1=C\N(C)C
InChIKey: KICJMJFFJNGVOV-ALCCZGGFSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 210.23, ALogP 0.01, HBA 4, HBD 1, PSA 58.64, QED 0.51