lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)NCCCN1CCN(c2ccccc2F)CC1
InChIKey: JCSBYLJBGLEEPP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.6, ALogP 2.72, HBA 6, HBD 2, PSA 90.44, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)C)C(=O)O
InChIKey: CMROOTICCXFKRT-QMMMGPOBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 216.28, ALogP 1.19, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: NVUBZNQWAUYOEK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.66, ALogP 2.87, HBA 7, HBD 1, PSA 95.5, QED 0.56
Compound (SMILES): COc1cccc(S(=O)(=O)c2nc(C)c3c(n2)CCC3)c1
InChIKey: XAQQIMIRZITXKR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.37, ALogP 2.12, HBA 5, HBD 0, PSA 69.15, QED 0.81
Compound (SMILES): COc1cccc(C2NC(=O)c3ccccc3O2)c1OCc1ccccc1F
InChIKey: PYIKNJPNEBINSG-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 379.39, ALogP 4.23, HBA 4, HBD 1, PSA 56.79, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1
InChIKey: LPRRIDOSKVWVPY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 506.58, ALogP 3.57, HBA 7, HBD 1, PSA 102.64, QED 0.41
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)nc3sc4c(c3c2=O)CCCC4)c(C)c1
InChIKey: HANPYRWUTVPDEG-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 537.67, ALogP 2.9, HBA 11, HBD 1, PSA 121.98, QED 0.24
Compound (SMILES): COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4O)CC3)no2)c1
InChIKey: FOCOYEPEVYNGDT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.44, ALogP 2.93, HBA 7, HBD 1, PSA 88.27, QED 0.67
Compound (SMILES): CCc1ccc(NC(=O)COc2ccc(Br)cn2)cc1
InChIKey: ULOQOZGSZQFLTO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.2, ALogP 3.42, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCC(C(=O)OCC)CC1
InChIKey: CQNUWVSWXKUKKI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.46, ALogP 2.75, HBA 8, HBD 0, PSA 105.41, QED 0.51
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1ccccc1F
InChIKey: ZWBIRAANKUOTFZ-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 353.38, ALogP 4.25, HBA 5, HBD 1, PSA 68.02, QED 0.44
Compound (SMILES): C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@H]1C(N)=O
InChIKey: FJDLYCSGNTVBCI-CSCQNPBLSA-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 522.99, ALogP 3.44, HBA 6, HBD 2, PSA 123.32, QED 0.41
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCC(=O)NCC3CCCO3)N2C1=O)NCc1ccc(F)cc1
InChIKey: GMKICYBQCBOTSV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 537.62, ALogP 2.91, HBA 7, HBD 2, PSA 112.46, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)c1
InChIKey: ZYYJDKZGLZHCRL-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55986 nM (pChEMBL 4.251999855041504)
Descriptors: MW 288.31, ALogP 2.53, HBA 6, HBD 2, PSA 122.31, QED 0.89
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc2c3c(cccc13)CC2
InChIKey: BMLRTFXQKZQZPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.39, ALogP 4.21, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CC(Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RSEDFHKGQLQUTG-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 424.48, ALogP 2.97, HBA 5, HBD 2, PSA 115.56, QED 0.57
Compound (SMILES): O=C(O)COc1ccc(F)cc1Br
InChIKey: WWVZWZDNCWFYIM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.03, ALogP 2.05, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: UFILOGBLEQYEJF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.45, ALogP 3.12, HBA 8, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: MHFRFCSVPGHFPJ-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 392.41, ALogP 2.48, HBA 6, HBD 0, PSA 72.22, QED 0.64
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)Nc2nncs2)cc1
InChIKey: YMDNNURLKSSGHB-VMPITWQZSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.36, ALogP 3.31, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(F)cc1
InChIKey: DSEFNYDANLFAMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.53, ALogP 3.74, HBA 6, HBD 1, PSA 64.74, QED 0.43
Compound (SMILES): Cc1nc(O)nc(O)c1/C=C/C(=O)O
InChIKey: MBCTXMUNGXCIBB-NSCUHMNNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 196.16, ALogP 0.29, HBA 5, HBD 3, PSA 103.54, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIKey: RNHPGNCUODKFBH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.36, ALogP 1.96, HBA 6, HBD 0, PSA 88.81, QED 0.62
Compound (SMILES): CCOc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1
InChIKey: RYSRHJSDUGVEOP-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 418.52, ALogP 3.13, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: ZRVIDQKGIWSTQT-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 425.4, ALogP 3.4, HBA 6, HBD 0, PSA 65.07, QED 0.67
Compound (SMILES): Cc1ccc2cc3c(N)c(C(=O)N4CCOCC4)sc3nc2c1
InChIKey: CCMZEJDEOUPYHJ-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 327.41, ALogP 2.81, HBA 5, HBD 1, PSA 68.45, QED 0.75
Compound (SMILES): Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1-c1ccccc1F
InChIKey: WBJNBDZBXZNTJD-XCGHDDSDSA-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 445.5, ALogP 2.85, HBA 7, HBD 1, PSA 107.95, QED 0.56
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)c(C)c1
InChIKey: PBOIAMAWKMBYDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.48, ALogP 3.4, HBA 7, HBD 2, PSA 108.56, QED 0.62
Compound (SMILES): O=C(NCC1c2ccccc2CCN1C(=O)CN1C(=O)c2ccccc2C1=O)C1CCCCC1
InChIKey: ZLLPCLHTMNMQCN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.55, ALogP 3.11, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): O=C(N/C(=C/c1ccc(Br)cc1)C(=O)N1CCCC1=O)c1ccco1
InChIKey: LGOMOBZZNLWSEW-SDNWHVSQSA-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 403.23, ALogP 2.96, HBA 4, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIKey: DJXCSYFLZRSLFV-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 342.85, ALogP 2.73, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): COc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2C)n1
InChIKey: DDLUOXCKJBDRKY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.76, ALogP 2.77, HBA 5, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): NC(=O)NC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
InChIKey: JQZNBXVMRJATGE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.52, ALogP 3.4, HBA 7, HBD 2, PSA 107.08, QED 0.37
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(OC)c1
InChIKey: SCWSCMBBZGPLLR-YRNVUSSQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.44, ALogP 4.5, HBA 6, HBD 0, PSA 81.91, QED 0.3
Compound (SMILES): CCOc1ccc(C2CC(c3cccc(OC)c3)n3nc(N)nc3N2)cc1
InChIKey: GMVOESCSDITGOB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.44, ALogP 3.41, HBA 7, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): COc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1OC
InChIKey: PIJGGCZQCNIYQM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.61, ALogP 3.67, HBA 7, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
InChIKey: KWKCBIMAGNWAMI-JLHYYAGUSA-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 566.73, ALogP 2.26, HBA 7, HBD 2, PSA 125.12, QED 0.35
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: GISIAWNMADIIQM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.57, ALogP 2.91, HBA 9, HBD 1, PSA 116.02, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCCCC3)c1
InChIKey: ARHTWGQZFOXPAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.53, ALogP 4.09, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N/C=C\C(=O)c2cccc(OC)c2)cc1
InChIKey: NHAUIDHDPPKHGI-QXMHVHEDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.36, ALogP 3.68, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CNC(=Nc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: XUIYQAOICIHZKP-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 312.72, ALogP 4.66, HBA 1, HBD 1, PSA 24.39, QED 0.63
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)NCc2ccccc2Cl)c1C(=O)N1CCCC1
InChIKey: QGFWLBNELYWJFB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.91, ALogP 3, HBA 3, HBD 2, PSA 82.27, QED 0.82
Compound (SMILES): Cc1nnc(SC(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)s1
InChIKey: SMZZGBHEOZRTPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.62, ALogP 3.53, HBA 7, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): Cc1cc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)cnc2s1
InChIKey: CJRBNBVZQVTXTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.46, ALogP 2.12, HBA 6, HBD 0, PSA 58.44, QED 0.71
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)CCn2c1nc1ccccc12
InChIKey: FCEWBKOCGGXOCG-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 381.44, ALogP 5.01, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): Cc1cc(=O)n2c(ccc3ccccc32)c1C#N
InChIKey: SACCNDZQNYUJGM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.26, ALogP 2.63, HBA 3, HBD 0, PSA 45.27, QED 0.56
Compound (SMILES): CSc1nc(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c1C#N
InChIKey: ORMHGBWKGUZWPN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.87, ALogP 3.04, HBA 7, HBD 2, PSA 104.69, QED 0.62
Compound (SMILES): O=C1CCC(C(=O)NCCN2C(=O)S/C(=C\c3cccnc3)C2=O)=NN1
InChIKey: PINDIZLMBKDBMT-WQLSENKSSA-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 373.39, ALogP 0.5, HBA 7, HBD 2, PSA 120.83, QED 0.73
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1nccs1
InChIKey: CVQBLXQDYGEFLX-UQAUATQKSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.54, ALogP 3.93, HBA 6, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): O=C(CC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIKey: YRSSTLGWFXJUEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.47, ALogP 3.35, HBA 5, HBD 1, PSA 81.06, QED 0.87
Compound (SMILES): CC(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIKey: TVJJMNINIACTIA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 377.42, ALogP 2.31, HBA 5, HBD 1, PSA 109.62, QED 0.59
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccc(C(=O)OC)cc3n2)nc2sc(CC)cc2c1=O
InChIKey: HKQJIGWKJAKGMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.56, ALogP 3.93, HBA 10, HBD 1, PSA 107.2, QED 0.19
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4ccccc43)CC2)cc1
InChIKey: ZIPIAVASCUUAGW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.58, ALogP 2.59, HBA 7, HBD 1, PSA 71.22, QED 0.4
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C(=O)NNC(=O)c1ccccc1F
InChIKey: DORXTEHSYJXRPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.75, ALogP 2.19, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CN(CCn1ccnc1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: FEJXYPRAEFVQFP-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 401.47, ALogP 3.6, HBA 7, HBD 0, PSA 57.34, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)CC1
InChIKey: FYOISGQLZGAIAF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 0.84, HBA 5, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)N1CCn2c(nc3ccccc32)C1
InChIKey: DTCBNYLBNHBPJC-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 306.37, ALogP 2.76, HBA 3, HBD 1, PSA 50.16, QED 0.79
Compound (SMILES): CCN(CC)CCCN=C(S)N(Cc1cccnc1)Cc1cc2cccc(C)c2nc1O
InChIKey: XENZLCRSBSDIOD-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 451.64, ALogP 4.66, HBA 5, HBD 2, PSA 64.85, QED 0.2
Compound (SMILES): O=C(c1cc(COc2ccc3ncccc3c2)on1)N1CCCC1
InChIKey: KAEPEHRFCSWKBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.35, ALogP 3.04, HBA 5, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): CSc1nsc(SC)c1C(=O)NC(=O)Nc1cccnc1
InChIKey: WUEMQGZUIMZWNY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.46, ALogP 2.94, HBA 7, HBD 2, PSA 83.98, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSC3CCCC3)CC2)c(C)c1
InChIKey: OYEKRZDOADCEOF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.58, ALogP 2.81, HBA 4, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1
InChIKey: CXYPRHQHFXYWJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.44, ALogP 3.14, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): OC(CSc1ccccc1Cl)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: JBGNGFJSYNQYML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.92, ALogP 3.75, HBA 4, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): COc1ccc2[nH]cc(/C=C(/C#N)S(=O)(=O)c3ccccc3)c2c1
InChIKey: TXDZUWYZMUYKEZ-SXGWCWSVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 3.51, HBA 4, HBD 1, PSA 82.95, QED 0.74
Compound (SMILES): Cc1ccccc1N=Nc1c(N)n[nH]c1N
InChIKey: BHSCLHDQTNDXDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 216.25, ALogP 2.3, HBA 5, HBD 3, PSA 105.44, QED 0.67
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cccc(C)c2n1
InChIKey: IRYOFRAXAIMIPP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.36, ALogP 2.9, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)=N/C(=C/c1ccc(OC)cc1)C=2O
InChIKey: BSQMLNYPJVJKJJ-LDADJPATSA-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 447.45, ALogP 0.58, HBA 9, HBD 1, PSA 112.12, QED 0.55
Compound (SMILES): N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1
InChIKey: VKHLNGZODADABB-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 378.48, ALogP 4.1, HBA 6, HBD 0, PSA 79.11, QED 0.75
Compound (SMILES): CSC1=C(C#N)C(=O)NC(c2ccc(Cl)cc2)S1
InChIKey: GTPGJPLMZNXVTL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.8, ALogP 3.3, HBA 4, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)c(C)c1
InChIKey: LDDUNSKJHZFTNO-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.46, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1Cc1ccccc1
InChIKey: RYFYCRYLRRRMAD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 346.35, ALogP 2.85, HBA 6, HBD 1, PSA 83.87, QED 0.62
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl
InChIKey: FTEDMEJEEMGEJB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 323.78, ALogP 4.4, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): COCCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1cccc2ccccc12
InChIKey: CWJAURMBDVJPGM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.56, ALogP 5.09, HBA 6, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): COc1ccccc1C1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccccc1
InChIKey: DFAXAMOBJKXAFS-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 485.59, ALogP 3.61, HBA 6, HBD 1, PSA 105.14, QED 0.55
Compound (SMILES): CC1(C)CC(O)C(C)(C)N1O
InChIKey: SVZMHHSIOBTAHI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 159.23, ALogP 1, HBA 3, HBD 2, PSA 43.7, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccccc1OCCN1CCOCC1
InChIKey: JWHLEBUFMSMLLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.27, ALogP 1.31, HBA 5, HBD 0, PSA 64.84, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1cccnc1
InChIKey: YDOROBHXWNAUHM-GDNBJRDFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.46, ALogP 3.45, HBA 5, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): CCCNC(=O)COc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: ZZIIMLJGKJSNJZ-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 326.4, ALogP 2.52, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): O=C1c2ccc(-c3ccc4c(c3)C(=O)N(CCCO)C4=O)cc2C(=O)N1CCCO
InChIKey: GFGOLYXMTMCITB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.41, ALogP 1.31, HBA 6, HBD 2, PSA 115.22, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1ccc(OC(F)F)cc1
InChIKey: NDKDJMUOTXPECB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.18, ALogP 1.1, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2nc3ccccc3[nH]2)n1
InChIKey: HJIXQZIYUSYFJA-ZHACJKMWSA-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 377.84, ALogP 4.36, HBA 4, HBD 2, PSA 75.6, QED 0.52
Compound (SMILES): COc1ccc(CN2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC.O=C(O)C(=O)O
InChIKey: CXTRIFDLKOZTQQ-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 433.53, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIKey: TYLPYNPKBWFIHV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.85, ALogP 1.78, HBA 5, HBD 0, PSA 66.4, QED 0.84
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)C(=O)Nc2ccc(OC)cc2OC)c1
InChIKey: UAOKDPBCNMGTLF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 403.39, ALogP 0.88, HBA 7, HBD 3, PSA 124.22, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C(=O)N(C)C)c1C
InChIKey: YMGGPJLYJPAEMX-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 364.42, ALogP 3.09, HBA 6, HBD 1, PSA 88.85, QED 0.82
Compound (SMILES): C=CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIKey: WCQQWKPAQUBRSU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 3.81, HBA 5, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): COc1ccc(-n2ncc3c(=O)n(Cc4c(F)cccc4Cl)cnc32)cc1
InChIKey: VMZRGPCOAIZXFJ-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 384.8, ALogP 3.43, HBA 6, HBD 0, PSA 61.94, QED 0.54
Compound (SMILES): Br.Cc1ccccc1Cn1c(=N)n(CC(=O)c2ccco2)c2ccccc21
InChIKey: IMXVNPUKEWHGSP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 3.75, HBA 5, HBD 1, PSA 63.92, QED 0.56
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(N)cccn2c1C(=O)c1ccccc1
InChIKey: SRRRDRKFTABVFB-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 448.57, ALogP 3.12, HBA 7, HBD 1, PSA 115.78, QED 0.53
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIKey: PNSVMQCTQNBWKW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.52, ALogP 3.04, HBA 4, HBD 2, PSA 45.76, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CN2CCCC(C(=O)N3CCCCC3)C2)c1.O=C(O)C(=O)O
InChIKey: XVBUIVZTAJHJOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 2.93, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nncn2-c2ccccn2)c1
InChIKey: HNIZOJSEPBDAJW-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 339.42, ALogP 3.01, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): CC(=O)Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: AXUOAOVPLBHUIV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.37, ALogP 2.75, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(CCn2c(C(C)C)nc3oc4ccccc4c(=O)c3c2=O)cc1
InChIKey: LGBASYVQUYIJNU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 3.88, HBA 6, HBD 0, PSA 74.33, QED 0.48