lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(S)=NN2CCN(C)CC2)c1C
InChIKey: RAENUTNLNRSMGM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 278.43, ALogP 2.16, HBA 3, HBD 2, PSA 30.87, QED 0.49
Compound (SMILES): Cc1cc2c(C(F)(F)F)cc(=O)oc2c2c1NCCC2
InChIKey: YEVSVVJFZFNNOU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.25, ALogP 3.48, HBA 3, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CC[N+](CC)(CCCCS(=O)(=O)[O-])CCNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1
InChIKey: KZZVKBLBJNDZQP-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.62, ALogP 5.06, HBA 5, HBD 1, PSA 95.53, QED 0.17
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)NCc2ccco2)cc1OC
InChIKey: PAPFTBUDPXSFAO-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 414.85, ALogP 4.13, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: YHXYSWQOZJFLFM-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 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): O=C(CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(F)cc1
InChIKey: MNVMZJMNHZGTQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.38, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)COc1cccc(OC)c1
InChIKey: JJAXELLBUAMABD-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 369.37, ALogP 3.64, HBA 6, HBD 1, PSA 87, QED 0.64
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccccc2)cc1C
InChIKey: XHUCWAPFTATGFD-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.33, ALogP 4.11, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccco1)c1ccc(F)cc1
InChIKey: HWNCPNFBIMSDEA-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 307.31, ALogP 1.37, HBA 4, HBD 3, PSA 83.37, QED 0.58
Compound (SMILES): CCc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)c1
InChIKey: ZZMGAPJJSLUDBS-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.89, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1
InChIKey: BVJCKVZWNWZRGU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.53, ALogP 2.39, HBA 8, HBD 1, PSA 81.81, QED 0.64
Compound (SMILES): COCc1nnc(NC(=O)CC(C)c2ccccc2)s1
InChIKey: QDZZVZSHVRUHGF-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 291.38, ALogP 2.82, HBA 5, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): CCOc1cccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)c1
InChIKey: GVWJCFSJKWRCQN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.53, ALogP 5.43, HBA 6, HBD 2, PSA 72.2, QED 0.44
Compound (SMILES): COc1ccc(OCCC(=O)N2CCOCC2)cc1
InChIKey: PCCIOAPSWKIAIM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.31, ALogP 1.32, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccco3)C3=C(O)CCCC3=N2)cc1
InChIKey: GLISCOLPFNIHIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.51, ALogP 5.23, HBA 6, HBD 2, PSA 98.62, QED 0.69
Compound (SMILES): Brc1cccc(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: PWJCJMXYNWLWIZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.23, ALogP 4.71, HBA 4, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CC(=O)c1c(C)nn(CC(O)Cn2c3c(c4cc(C)ccc42)CCCC3=O)c1C
InChIKey: XJUQIVFIWRNALO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 3.55, HBA 6, HBD 1, PSA 77.12, QED 0.67
Compound (SMILES): CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CCCCC2
InChIKey: PUKULTUZYBZIOM-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 322.36, ALogP 3.57, HBA 4, HBD 1, PSA 72.2, QED 0.42
Compound (SMILES): COC(C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIKey: RAEASANGRRPXFQ-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 286.29, ALogP 2.92, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CCn1c(=O)cc(N2CCCCC2)[nH]c1=O
InChIKey: BRSXIMWCWJEAGZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 0.55, HBA 4, HBD 1, PSA 58.1, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2Cl)nc1
InChIKey: VCQHRLXZYLIETM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.78, ALogP 3.58, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(Br)cc2)c1NCc1ccccc1
InChIKey: SRRZFCQKMIPAPL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.37, ALogP 3.98, HBA 7, HBD 1, PSA 90.29, QED 0.52
Compound (SMILES): O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1cccc(Cl)c1
InChIKey: BVHXJXQDOFAUQY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.79, ALogP 6.01, HBA 3, HBD 1, PSA 53.82, QED 0.58
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCCN3CCOCC3)cc21
InChIKey: BKZWTDSEUPHOEH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 = 8232 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.65, ALogP 4.76, HBA 5, HBD 1, PSA 61.88, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1
InChIKey: JLFBJGVCTHLZTI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.45, ALogP 5.47, HBA 3, HBD 2, PSA 79.29, QED 0.48
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccco1
InChIKey: OAIYTVDPOANULT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.46, ALogP 3.63, HBA 6, HBD 0, PSA 64.16, QED 0.64
Compound (SMILES): CCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIKey: VAVSUFCIZJQGPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.25, ALogP 0.26, HBA 3, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)N1Cc1ccccc1
InChIKey: IQOCCMMKOYLEPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.75, ALogP 2.82, HBA 4, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cccs1
InChIKey: OMYCIIDLRQLCJO-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 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 71.78, QED 0.69
Compound (SMILES): C/C=C1/CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23
InChIKey: BTHCJHQOYFUIMG-QCDXTXTGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.42, ALogP 1.27, HBA 6, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2N2CCCC2)c(C)c1
InChIKey: KUIZOAOPZWKKHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)NCCC(=O)NC3CCN(Cc4ccccc4)CC3)ccc2N1
InChIKey: LSMQYVQOGSNISU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.6, ALogP 2.02, HBA 5, HBD 3, PSA 107.61, QED 0.55
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1)NCc1ccc2c(c1)OCO2
InChIKey: CXPVJXREZLBMHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.51, ALogP 3.08, HBA 7, HBD 2, PSA 109.86, QED 0.48
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: YSDQOZUSMVZHIZ-PTNGSMBKSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 359.39, ALogP 4.14, HBA 5, HBD 1, PSA 98.85, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: QHCULGKRZGLOSG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.96, ALogP 4.03, HBA 6, HBD 2, PSA 91.34, QED 0.51
Compound (SMILES): CNC(C(=O)c1ccccc1)C(OC(C)C)c1ccc(Cl)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: MYURORWNJXVHMI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.84, ALogP 4.28, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): Cl.N=C(c1ccc([N+](=O)[O-])cc1)N1CCCCCC1
InChIKey: GBZWPZGAQOJSAB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 2.8, HBA 3, HBD 1, PSA 70.23, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1
InChIKey: XBNPCDCERYVNCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.56, ALogP 2.51, HBA 7, HBD 1, PSA 92.49, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3ncc(-c4ccccc4)c(N)n3n2)cc1
InChIKey: QIZHUCDHASBYII-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.36, ALogP 3.65, HBA 5, HBD 1, PSA 65.44, QED 0.63
Compound (SMILES): COCCSc1ccccc1C(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: CEARXONYEKMZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 386.52, ALogP 3.4, HBA 5, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c3nc(SCCN4CCOCC4)nnc3c2c1
InChIKey: KONJCYYXWVVROS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.43, ALogP 2.24, HBA 6, HBD 1, PSA 66.93, QED 0.74
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3ccccc3Br)c(=O)c21
InChIKey: SKXCNXDVTLNRFM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.26, ALogP 3.29, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CC(=O)N(Cc4ccco4)C3)sc2c1
InChIKey: RUHSHALLCRVFGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.42, ALogP 3.18, HBA 5, HBD 1, PSA 75.44, QED 0.78
Compound (SMILES): O=C(O)CC1Sc2nnc(COc3ccc(Cl)cc3)n2N=C1c1ccccc1
InChIKey: UPQVDRMVPYQRAQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 414.87, ALogP 3.71, HBA 7, HBD 1, PSA 89.6, QED 0.66
Compound (SMILES): CCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)c2c1=O
InChIKey: WGGNUNHCGNZTCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 533.68, ALogP 2.2, HBA 9, HBD 1, PSA 113.84, QED 0.42
Compound (SMILES): CCc1nc2ccccc2n1Cc1ccccc1OC
InChIKey: NNTTVNGXVPOWDS-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 266.34, ALogP 3.66, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc3ccccc3s2)c1C
InChIKey: UAZNIWWJUPYNTI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 360.5, ALogP 4.34, HBA 6, HBD 0, PSA 44.12, QED 0.46
Compound (SMILES): O=C(NCCCCNC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZZBGYPZBFKTGAF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.35, ALogP 2.9, HBA 2, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): CCn1c(CN2CCN(Cc3ccc(C)cc3)C(CCO)C2)nc2ccccc21
InChIKey: DMCSYLBTIDPSBK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 392.55, ALogP 3.43, HBA 5, HBD 1, PSA 44.53, QED 0.67
Compound (SMILES): Cc1nonc1CC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIKey: YOQLRTSRBGYKDZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.36, ALogP 2.58, HBA 6, HBD 1, PSA 85.84, QED 0.76
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIKey: FELHILUTPHPVOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.44, ALogP 2.28, HBA 6, HBD 1, PSA 109.62, QED 0.53
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1cccc(Cl)c1
InChIKey: WTHWBHBQQJLTEB-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 345.82, ALogP 3.25, HBA 5, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): O=C(O)CN=C(S)N(Cc1ccccc1Cl)C1CCCCC1
InChIKey: XZXBECFETLAVCH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 340.88, ALogP 3.85, HBA 2, HBD 2, PSA 52.9, QED 0.49
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(Cc2ccccc2)c1C
InChIKey: HTYFKYNJJYRMJB-CMDGGOBGSA-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 359.4, ALogP 3.01, HBA 5, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): O=C(C1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCc2ccccc2C1
InChIKey: ZVVNHGCZSHVFOA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.52, ALogP 2.97, HBA 4, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NCc2ccncc2)c(O)c2ccccc21
InChIKey: ATDNAOUVAWAMRK-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 365.43, ALogP 3.22, HBA 5, HBD 2, PSA 84.22, QED 0.63
Compound (SMILES): CCN1CCCC1CNC(=O)C(=O)NC(C)c1ccccc1
InChIKey: XVBCNGROWIXNJF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 303.41, ALogP 1.46, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): COc1cccc(C2CC(c3ccccc3Cl)n3nc(N)nc3N2)c1
InChIKey: HABVYQVBAGMWHH-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 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): COc1ccc2cnn(-c3ccccc3C)c(=O)c2c1OC
InChIKey: WWLISBJDTNOXBR-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 296.33, ALogP 2.71, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): COc1ccc(-c2noc(CN3CCC(Cc4ccccc4)CC3)n2)cc1
InChIKey: NTFSTSOGNURJLS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.46, ALogP 4.2, HBA 5, HBD 0, PSA 51.39, QED 0.66
Compound (SMILES): CCCCn1nnnc1NCc1ccc(N2CCCC2)cc1
InChIKey: HIYNHSYASMYYPP-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 300.41, ALogP 2.69, HBA 6, HBD 1, PSA 58.87, QED 0.85
Compound (SMILES): S=C(NC1CCCCC1)NC1CC2C=CC1C2
InChIKey: AUHQTANFKNNRIW-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 250.41, ALogP 2.75, HBA 1, HBD 2, PSA 24.06, QED 0.58
Compound (SMILES): C=CCn1nnnc1-c1cc(Cl)cc(Cl)c1
InChIKey: YSGYKHZMNLGKDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.11, ALogP 2.83, HBA 4, HBD 0, PSA 43.6, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSC2=NCCN2)cc1.Cl
InChIKey: MLAFFOLFWJMADU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.34, ALogP 1.33, HBA 5, HBD 2, PSA 62.72, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PSHPUHPVHORZAN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 0.82, HBA 7, HBD 2, PSA 125.12, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N2CCCCC2)cc1
InChIKey: SPDSHJYEPLYGQT-JXAWBTAJSA-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 338.41, ALogP 3.37, HBA 3, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1nc(Nc2ccc3c(c2)OCCO3)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: YMAWBSBIRBUXSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.85, ALogP 3.75, HBA 8, HBD 1, PSA 86.98, QED 0.55
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(C(=O)c2ccccc2-c2cccc(C)c2)CC1
InChIKey: WZTLZFDRKAILSQ-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 409.53, ALogP 4.48, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccccc1
InChIKey: MRTLBTPDVAFQIB-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 336.23, ALogP 3.11, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cl.c1ccc2c(CN3CCCCC3)csc2c1
InChIKey: MKDRHQBQBHMVNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 231.36, ALogP 3.89, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-n2c(C)cc(C(=O)CSc3ccc(NC(C)=O)cc3)c2C)cc1
InChIKey: BCNKQXDDMIBITO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptors mGlu7and mGlu8:Potency at rat mGlu8/GIRK (Confirmatory).   (Class of assay: confirmatory) 
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 436.53, ALogP 4.81, HBA 6, HBD 1, PSA 77.4, QED 0.33
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1
InChIKey: PXDLSGCHFZOROY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 418.43, ALogP 3.51, HBA 5, HBD 1, PSA 89.58, QED 0.7
Compound (SMILES): O=C(c1ccco1)N(Cc1cc2ccccc2nc1O)CC1CCCO1
InChIKey: NOGNUSXEEBWYGM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 352.39, ALogP 3.35, HBA 5, HBD 1, PSA 75.8, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1
InChIKey: YOECNFWZJQETQQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.78, ALogP 4.83, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1
InChIKey: UOWRUJGTUKGNKX-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 429.31, ALogP 4.76, HBA 6, HBD 0, PSA 65.53, QED 0.58
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)OCC(=O)N(C(C)C)C(C)C
InChIKey: URIDQRMVEQRUGH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 1.95, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: UCGCSYOJLFONSP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 2184 nM (pChEMBL 5.659999847412109)
Descriptors: MW 387.29, ALogP 5.48, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1C(CO)NC(=O)c1ccc(OC)cc1
InChIKey: NRIALKIKKKHZFU-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 493.42, ALogP 4.54, HBA 7, HBD 2, PSA 89.27, QED 0.32
Compound (SMILES): CCc1n[nH]c2c1C(c1ccc(Br)s1)C(C#N)=C(N)O2
InChIKey: HLGJPLKOLRFWEZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.23, ALogP 3.01, HBA 5, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: RYLKCOPULSSHIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 489.42, ALogP 5.08, HBA 3, HBD 0, PSA 57.69, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2noc3ccccc23)ccc1F
InChIKey: RSBSUGRNWVVICH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.32, ALogP 3.08, HBA 4, HBD 1, PSA 72.2, QED 0.81
Compound (SMILES): COC(=O)CN1C(=O)N/C(=C/c2cc3c(cc2OC)OCO3)C1=O
InChIKey: LXRLOTHWRAMDFO-YCRREMRBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.28, ALogP 0.49, HBA 7, HBD 1, PSA 103.4, QED 0.49
Compound (SMILES): CC(C)C(C)(C#N)NC(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1
InChIKey: YOWKBAKKLACVMZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.58, ALogP 4.46, HBA 6, HBD 1, PSA 83.6, QED 0.68
Compound (SMILES): COc1cccc(-c2nc3cc(C)ccc3o2)c1
InChIKey: GEZFTJBSAPYQBR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.27, ALogP 3.81, HBA 3, HBD 0, PSA 35.26, QED 0.68
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12
InChIKey: DHVYBFCSWZEAOQ-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 364.84, ALogP 3.9, HBA 5, HBD 0, PSA 52.71, QED 0.55
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: YCKSECBZWGMKBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.5, ALogP 4.07, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIKey: VJNKYFDRBCFQIX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 411.93, ALogP 3.54, HBA 3, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1F
InChIKey: UHHKNRWTEXPYQI-CSKARUKUSA-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 255.25, ALogP 2.7, HBA 2, HBD 2, PSA 68.68, QED 0.65
Compound (SMILES): CCCCCCP(=O)(O)c1ccccc1
InChIKey: WYEQXLRSNZWGQD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.26, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.6
Compound (SMILES): Cl.c1ccc2c(Nc3ccc4c(c3)OCCO4)c3c(nc2c1)CCC3
InChIKey: OQARJGAAKFZRHU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.38, ALogP 4.24, HBA 4, HBD 1, PSA 43.38, QED 0.77
Compound (SMILES): CN1C(=O)CC(N2CCN(Cc3ccc(Cl)cc3)CC2)C1=O
InChIKey: KGTOAJXPISVBAD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.81, ALogP 1.21, HBA 4, HBD 0, PSA 43.86, QED 0.79