lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCN3CCCCC3)cc2c1
InChIKey: PZNPLXPJIYDQTM-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 301.39, ALogP 2.39, HBA 3, HBD 2, PSA 57.36, QED 0.89
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CCN1CCSCC1
InChIKey: QTCQMBKSFMAPFT-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 421.52, ALogP 2.74, HBA 7, HBD 2, PSA 92.89, QED 0.63
Compound (SMILES): O=S(=O)(c1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1
InChIKey: FAHVTMMXGGKBGO-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 343.41, ALogP 2.02, HBA 5, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCC2(CC1)OCCO2
InChIKey: VLBVLGBWCBOTFU-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 519.58, ALogP 1.45, HBA 9, HBD 1, PSA 127.73, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1OC
InChIKey: JHRAGRFDTXAZDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.46, ALogP 3.94, HBA 6, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): c1ccc(CCn2c3ccccc3c3nnc(SCc4ccc5nonc5c4)nc32)cc1
InChIKey: TUBYATAHDVEIRP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 438.52, ALogP 5.05, HBA 8, HBD 0, PSA 82.52, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccccc3Cl)CC2)CC1
InChIKey: KKBRYEVXXNLCPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 441.96, ALogP 3.55, HBA 4, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): N#Cc1ccc2c(c1)nc1ccccn12
InChIKey: FIYNZQYMGOBOGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 193.21, ALogP 2.36, HBA 3, HBD 0, PSA 41.09, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)CC1
InChIKey: XJLAJPCQYOVJAU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.47, ALogP 4.26, HBA 5, HBD 0, PSA 58.81, QED 0.51
Compound (SMILES): O=C(Nc1nncs1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: JDPQPVGNJIVWFF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.35, ALogP 3.6, HBA 6, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): NNC(=O)c1oc2nc(-c3ccco3)cc(-c3ccco3)c2c1N
InChIKey: FKOQQCBELUXQDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.3, ALogP 2.53, HBA 7, HBD 3, PSA 133.45, QED 0.3
Compound (SMILES): COc1ccccc1Nc1nnc(S)s1
InChIKey: YSTOHGZAZWZINJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 239.32, ALogP 2.58, HBA 6, HBD 2, PSA 47.04, QED 0.81
Compound (SMILES): O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12
InChIKey: FSYCCAGLTIXHAB-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 316.41, ALogP 3.93, HBA 5, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)nc1O
InChIKey: OIQKULDCLJXHOP-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 345.21, ALogP 2.92, HBA 6, HBD 2, PSA 88, QED 0.83
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VDFAVLBYKKJMEJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.32, ALogP 1.9, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): N=C(CCS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1Cl
InChIKey: IEQMUGNJCJBNEF-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 401.27, ALogP 3.5, HBA 5, HBD 2, PSA 96.32, QED 0.45
Compound (SMILES): CCCc1ccc(-c2ccc(F)c(N)c2)nc1
InChIKey: PLFGZBNKKXCKMO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 230.29, ALogP 3.42, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): CCCCc1ccc(-n2nnnc2SCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1
InChIKey: SCTGYDUKKWCMBR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.53, ALogP 3.96, HBA 9, HBD 1, PSA 125.07, QED 0.28
Compound (SMILES): CC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC(=O)COc3ccccc3)cc12
InChIKey: BTGLMZCVPPXMLT-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 413.47, ALogP 5.43, HBA 5, HBD 0, PSA 57.53, QED 0.24
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1C[n+]1c2n(c3ccc(C(F)(F)F)cc31)CCCCC2.[Cl-]
InChIKey: CYGLVPDMUFBARI-UHFFFAOYSA-M
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 429.55, ALogP 6.64, HBA 1, HBD 0, PSA 8.81, QED 0.4
Compound (SMILES): CC(NCC(O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIKey: DGUBEVHBQSTJMV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 420.53, ALogP 1.8, HBA 6, HBD 2, PSA 88.1, QED 0.64
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SC)=C(C#N)C1c1ccco1
InChIKey: FPBJAJTXGLCDCM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.44, ALogP 4.04, HBA 6, HBD 1, PSA 75.26, QED 0.81
Compound (SMILES): Cc1cc(C)cc(N2CC(c3nnc(NC(=O)c4ccco4)s3)CC2=O)c1
InChIKey: JSGNREZJSREPTI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 3.52, HBA 6, HBD 1, PSA 88.33, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nc(C)cc(C)n2)c1.Cl
InChIKey: SQWGHASFNSCVJU-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 213.28, ALogP 3.15, HBA 3, HBD 1, PSA 37.81, QED 0.83
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
InChIKey: OIMWRIQXFHJZNT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.54, ALogP 3.99, HBA 8, HBD 1, PSA 87.26, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1)c1ccc(F)cc1
InChIKey: JFWWCWBQPLPEGL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.51, ALogP 4.39, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1
InChIKey: VMISJUJIYLIWCH-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 460.56, ALogP 1.34, HBA 6, HBD 1, PSA 99.26, QED 0.67
Compound (SMILES): O=C(c1ccc(N2CCNCC2)cc1)c1cccnc1
InChIKey: JCUBGEDLHTYPEQ-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 267.33, ALogP 1.72, HBA 4, HBD 1, PSA 45.23, QED 0.86
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1ccc(F)c(F)c1F
InChIKey: RRCMMIPBNKZYTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 484.5, ALogP 2.4, HBA 5, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): COc1ccccc1N1C(=O)c2ccccc2NC1c1ccncc1
InChIKey: PFZPWZMOJRXVAN-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 331.38, ALogP 3.86, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccccc1Cl
InChIKey: FIKPBTSBIXUUKW-JXMROGBWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.92, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=S(=O)(CCOc1ccccc1)N1CCOCC1
InChIKey: SAORWMYAQNXEFM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.34, ALogP 0.73, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1ccc(-c2cnc(NCc3ccc(C(C)C)cc3)n2C)cc1
InChIKey: QPQJOLKOTGSHLO-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 319.45, ALogP 5.13, HBA 3, HBD 1, PSA 29.85, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: AAGANEAHBRTFSK-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 413.44, ALogP 6.06, HBA 3, HBD 2, PSA 54.02, QED 0.55
Compound (SMILES): COc1ccc2nc3sc(C(=O)NCCN4CCc5ccccc5C4)cc3cc2c1
InChIKey: ISVDDKUFLXRXKJ-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 417.53, ALogP 4.25, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CN1C(=O)c2ccc(C(=O)NCc3ccccc3)cc2C1=O
InChIKey: JLNUMYXVEPUYNJ-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 294.31, ALogP 1.84, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC1CCCO1
InChIKey: HGRWRGLPUQFOJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.32, ALogP 0.33, HBA 5, HBD 2, PSA 85.89, QED 0.78
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCCC1)N2
InChIKey: KMAVVPHOTMNZLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.33, ALogP 4.34, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2ccc(Cl)cc2)c(N)nc1O
InChIKey: RLBOYZWCNDHMNA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.73, ALogP 1.73, HBA 6, HBD 2, PSA 117.07, QED 0.87
Compound (SMILES): O=C(NNC(=O)C1CCCN(S(=O)(=O)c2cccc(F)c2)C1)C1CC1
InChIKey: CCCHKPNGSCRVDX-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 369.42, ALogP 0.78, HBA 4, HBD 2, PSA 95.58, QED 0.77
Compound (SMILES): COc1ccccc1-c1cc(C(=O)NCCCn2ccnc2)no1
InChIKey: SHUYDHHMCYTRJX-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 326.36, ALogP 2.37, HBA 6, HBD 1, PSA 82.18, QED 0.67
Compound (SMILES): O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccccc2)CCCC1
InChIKey: TVRAEBYFQWZCHE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 398.46, ALogP 5.65, HBA 4, HBD 2, PSA 75.36, QED 0.44
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)/C=C/c2ccco2)n1
InChIKey: AOZXPOYLBHEOGH-BQYQJAHWSA-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 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): CN1CCC(Oc2ccccc2Sc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIKey: PWRXMILDLPHRBJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.44, ALogP 5.33, HBA 3, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1nnc(SCc2nnc(-c3cccs3)o2)n1C
InChIKey: ARLQYESJBOKBSQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.38, ALogP 2.53, HBA 8, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): CCn1c(=O)c(C(=O)NCc2ccc(OC)cc2)c(O)c2ccccc21
InChIKey: DBRNSBSQSGJQQL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 352.39, ALogP 2.67, HBA 5, HBD 2, PSA 80.56, QED 0.74
Compound (SMILES): Nc1cc(O)nc(SCC(=O)NCC2CCCO2)n1
InChIKey: KEPUTDWQDNNONG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 284.34, ALogP 0.15, HBA 7, HBD 3, PSA 110.36, QED 0.52
Compound (SMILES): CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(C(C)C)cc3)c(C)nc2s1
InChIKey: IVBZIRVCRLHFKI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.51, ALogP 2.95, HBA 7, HBD 1, PSA 93.43, QED 0.72
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCc2ccccc21
InChIKey: WDCHVRWSRQPXRU-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 329.21, ALogP 3.14, HBA 3, HBD 0, PSA 50.27, QED 0.8
Compound (SMILES): CCOc1ccccc1CN1CCN(Cc2cc3ccccc3[nH]2)CC1CCO
InChIKey: DZGRLYLKYCPFRS-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 393.53, ALogP 3.64, HBA 4, HBD 2, PSA 51.73, QED 0.61
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: PVOSPNORTQMLLO-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.42, ALogP 0.99, HBA 6, HBD 0, PSA 81.38, QED 0.63
Compound (SMILES): COc1ccccc1-c1csc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)n1
InChIKey: ATYLRTINFJOSLU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.55, ALogP 6.35, HBA 6, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): O=C1N2CCSC2=NC1(NS(=O)(=O)c1ccccc1)C(F)(F)F
InChIKey: IPQOMOGAHHLPGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.36, ALogP 1.17, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): CCCCOc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1
InChIKey: MRKJGNXAXJEVBG-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 421.58, ALogP 4.06, HBA 5, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1Br)c1ccncc1
InChIKey: CXLQFLPZZJMHIP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 291.15, ALogP 2.77, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1
InChIKey: DOIAFQYDNCRFNI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.55, ALogP 4.33, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): O=C(NCCC1=CCCCC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: MAQUQAQZXMSJMR-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 341.37, ALogP 2.8, HBA 6, HBD 1, PSA 102.95, QED 0.49
Compound (SMILES): CCN1C(=O)C(=CNCc2cccs2)C(=O)N(CC)C1=S
InChIKey: HGWKUODHQDHAMV-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 323.44, ALogP 1.72, HBA 5, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCOCC1
InChIKey: DVGPZJVDZZYDFQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.38, ALogP 3.15, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: SCCPIIPJTGMVEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.91, ALogP 2.71, HBA 6, HBD 1, PSA 105.67, QED 0.55
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1nc(-c2ccccc2)cs1
InChIKey: PLKXRSZKSSQHFR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.67, HBA 6, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: PAMFMBOIUFWDDM-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 2.2, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1
InChIKey: TZOMWMPEVJZHLQ-MRXNPFEDSA-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 427.89, ALogP 2.52, HBA 8, HBD 0, PSA 82.37, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CC(=O)N(C4CCCC4)C3)CC2)c1C
InChIKey: ZABLFRDYLIVXID-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.51, ALogP 2.74, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIKey: OAZYPUKTDGWTRK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 3.44, HBA 4, HBD 2, PSA 68.06, QED 0.77
Compound (SMILES): COC(=O)C1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIKey: SVGHNFFSCWKXDJ-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 315.33, ALogP 1.82, HBA 5, HBD 0, PSA 76.82, QED 0.62
Compound (SMILES): C=CCn1cccc(C(=O)Nc2ccc(OC)cc2)c1=O
InChIKey: VLIXOZINUVKKBZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.32, ALogP 2.3, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): Oc1cc(O)nc(SC23CC4CC(CC(C4)C2)C3)n1
InChIKey: KLVGLOZHZKHOKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.38, ALogP 2.95, HBA 5, HBD 2, PSA 66.24, QED 0.81
Compound (SMILES): Cl.O=C(c1ccncc1)N1N=C(c2cccs2)CC1c1ccc(F)cc1
InChIKey: LCMBMOFHJBZQNZ-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 351.41, ALogP 4.27, HBA 4, HBD 0, PSA 45.56, QED 0.71
Compound (SMILES): CSc1cccc(CN2CCCC(CO)(Cc3cccc(Cl)c3)C2)c1
InChIKey: WYUYBYFTXABMSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.96, ALogP 4.88, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccccc3)nc2c1
InChIKey: QPVRVAHMGKEFOO-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 265.32, ALogP 2.8, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: UFANFHFMZRXJNI-RMKNXTFCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.34, ALogP 1.89, HBA 4, HBD 2, PSA 102.4, QED 0.84
Compound (SMILES): CCCCCCc1ccc(N2C[C@H](C)[C@@H](CC(=O)NCc3ccccc3)C2=O)cc1
InChIKey: VBDFPOUKJZHTBW-GBXCKJPGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.57, ALogP 5.11, HBA 2, HBD 1, PSA 49.41, QED 0.56
Compound (SMILES): Cc1ccc(-n2ncc3c(N(C)C)ncnc32)cc1Cl
InChIKey: DBHYKLZXEUQGCP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.75, ALogP 2.84, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1
InChIKey: CVKRSLOLMSQVGL-FNORWQNLSA-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 334.22, ALogP 3.63, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CNC(=O)OCc1cccc(COC(=O)NC)n1.Cl
InChIKey: HRFLYRXEGCPAII-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. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 253.26, ALogP 0.79, HBA 5, HBD 2, PSA 89.55, QED 0.83
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1nc(O)nc(O)c1C
InChIKey: PPDYTTZJTDCPOK-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 311.32, ALogP 1.01, HBA 7, HBD 3, PSA 121.64, QED 0.72
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: CKHMUTQRBBFBKQ-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 300.34, ALogP 1.62, HBA 5, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: HCMOFLAQCHRUQN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.79, ALogP 5.28, HBA 4, HBD 1, PSA 80.31, QED 0.54
Compound (SMILES): S=C(Nc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIKey: WUFSIDXHZXRVAW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 310.47, ALogP 4.34, HBA 1, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1
InChIKey: OVELIIDAMMVYET-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3787 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.38, ALogP 2.96, HBA 5, HBD 2, PSA 116.92, QED 0.61
Compound (SMILES): CCN(C(=S)NC(=O)C1CCCC1)C1CCCCC1
InChIKey: MOCAAPLLSDZJPF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.45, ALogP 3.23, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: GICIEVLSVHGTOP-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 466.58, ALogP 4.46, HBA 5, HBD 0, PSA 66.92, QED 0.57
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccco1
InChIKey: LCBIHDXSZBHWBZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.37, ALogP 1.55, HBA 5, HBD 1, PSA 88.85, QED 0.91
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c1ccc(F)c(C)c1
InChIKey: WXISLKUKKUYPNZ-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 376.41, ALogP 3.51, HBA 4, HBD 2, PSA 88.26, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: ODKVUBUIIMFHFV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.91, ALogP 2.59, HBA 6, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: FIBUYAWROUWTBN-CSKARUKUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 2.37, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): CCOC(=O)C1CCN(C(c2cc3ccc(C)c(C)c3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: SAPQSWUQYLWOEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.62, ALogP 4.41, HBA 9, HBD 1, PSA 106.26, QED 0.5
Compound (SMILES): Clc1ccc(-n2nnnc2-c2cnc3ccc(Cl)cc3c2-c2ccccc2)cc1
InChIKey: VMUQUCUYUBHCEI-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 418.29, ALogP 5.85, HBA 5, HBD 0, PSA 56.49, QED 0.37
Compound (SMILES): Clc1ccc2nc(CSc3nc4ccccc4o3)cn2c1
InChIKey: ICKUXQKEAADGEY-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 315.79, ALogP 4.42, HBA 5, HBD 0, PSA 43.33, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(F)ccc3[nH]2)cc1
InChIKey: XUSPHAPJDBLCSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.28, ALogP 3.34, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(N(CCN(C)C)C(S)=Nc2ccc(F)c(Cl)c2)CC1
InChIKey: ZGCCBFIXWHYFGZ-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 430.98, ALogP 3.88, HBA 4, HBD 1, PSA 48.38, QED 0.42
Compound (SMILES): c1ccc(CNc2nc(-c3cccs3)nc3ccccc23)nc1
InChIKey: FTYVBZOTHLCBTQ-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 318.41, ALogP 4.37, HBA 5, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): Cc1c(C)n(Cc2ccc(Cl)cc2)c2ccc(C(=O)NCCCN3CCOCC3)cc12
InChIKey: DOPMQQZDOUWYCE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.99, ALogP 4.41, HBA 4, HBD 1, PSA 46.5, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)oc2ccccc12
InChIKey: AELDAMOGYZQRRC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.39, ALogP 3.83, HBA 4, HBD 1, PSA 54.71, QED 0.79