lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2F)C1
InChIKey: ZJKBYBBSSFALIS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.35, ALogP 1.57, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3)no2)cc1
InChIKey: JTXNEFMRGFIDDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.34, ALogP 3.91, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(N3CCCC3=O)c3cc(OC)ccc3n2C)cc1
InChIKey: KTWWJXQQZAGQQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 3.74, HBA 6, HBD 1, PSA 89.87, QED 0.6
Compound (SMILES): CN(C)CCN(C(=O)c1ccccc1Cl)c1nc2c(Cl)cccc2s1.Cl
InChIKey: IJNZSBMIVXNPAI-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 394.33, ALogP 4.81, HBA 4, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21
InChIKey: CICNJQWJQRQCRV-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 431.47, ALogP 1.3, HBA 8, HBD 0, PSA 110.69, QED 0.45
Compound (SMILES): Cc1nc(SCC(=O)NCc2ccco2)nc(O)c1C
InChIKey: IKWSZFOOCOMPBI-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 293.35, ALogP 1.8, HBA 6, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): Cc1ccc(C)c(OCCn2nnc3ccccc32)c1
InChIKey: FSXVWADNKNXEMZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OCCC)c(OCC)c1)n2CCOC
InChIKey: LLXMPJBHBTWIIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 444.53, ALogP 3.19, HBA 8, HBD 1, PSA 100.37, QED 0.46
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCOCC3)ncn2)n1
InChIKey: PRZGNMPBENSHTQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 2523.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.31, ALogP 1.12, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): COC(=O)c1cccc(C(=O)N2CCC(CO)(CCc3ccccc3)CC2)c1
InChIKey: PZAYMWHUDNHSFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.47, ALogP 3.32, HBA 4, HBD 1, PSA 66.84, QED 0.78
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CN2CCOCC2)c1
InChIKey: CJXNSEXHRHVISQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.75, ALogP 1.4, HBA 5, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccc2c(c1)OCO2
InChIKey: UWEHZCGAWXMFCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.36, ALogP 2.37, HBA 4, HBD 1, PSA 67.87, QED 0.93
Compound (SMILES): O=C(O)c1nccnc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: AXLNADORRZQCOR-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 319.32, ALogP 3.09, HBA 4, HBD 2, PSA 92.18, QED 0.77
Compound (SMILES): Cc1ccc(C)c(CSc2nc3ccncc3n2CC(=O)Nc2ccc(C)c(C)c2)c1
InChIKey: FPDVWUYXGFNIJI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.58, ALogP 5.6, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: GOEOBAHBPWGNGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 500.6, ALogP 2.73, HBA 5, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: YKPCVEAZTCLLGS-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 294.23, ALogP 3.35, HBA 4, HBD 1, PSA 66.14, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc3scc(CCNS(=O)(=O)c4c(C)noc4C)n3n2)cc1
InChIKey: HTOAYVAEBVIAFA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.52, ALogP 2.89, HBA 8, HBD 1, PSA 102.39, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1
InChIKey: NYMGMWGUBBEZSL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.4, ALogP 4.64, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)NCc2nc(-c3ccccc3)no2)c1
InChIKey: KYYJFXPJGCKKBT-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 339.35, ALogP 2.68, HBA 6, HBD 1, PSA 86.48, QED 0.74
Compound (SMILES): Cn1cc(Br)c(C(=O)N2CCCCCC2)n1
InChIKey: BBGXJFKLHRTCKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.17, ALogP 2.2, HBA 3, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccnc3)c2)CC1
InChIKey: OUUDJQQIVUIEOP-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 466.56, ALogP 2.53, HBA 6, HBD 1, PSA 91.84, QED 0.58
Compound (SMILES): Cc1cc(-n2c(/C=C/c3ccc(Br)s3)nc3ccccc3c2=O)ccc1Br
InChIKey: HCGOFOFVJDGPLG-DHZHZOJOSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.23, ALogP 6.45, HBA 4, HBD 0, PSA 34.89, QED 0.32
Compound (SMILES): CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nncs1
InChIKey: SVSJQKLFZQINSU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.39, ALogP 2.57, HBA 9, HBD 2, PSA 114.69, QED 0.47
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1
InChIKey: WKAQWXJHDBABNO-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 454.53, ALogP 2.5, HBA 7, HBD 2, PSA 127.87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIKey: JYSGMUMWVQEUDL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.53, ALogP 4.68, HBA 5, HBD 1, PSA 96.02, QED 0.36
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCCC2)c1[N+](=O)[O-]
InChIKey: OOXVNONOCMZLIU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 293.33, ALogP 1.13, HBA 7, HBD 0, PSA 84.63, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(NC(=O)Nc2ccccn2)c(C)nc1C
InChIKey: MZZGCAMRMUPINA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.35, ALogP 2.91, HBA 5, HBD 2, PSA 93.21, QED 0.85
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: SLGKSQAZXZMAEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.41, ALogP 3.34, HBA 7, HBD 1, PSA 107.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)cc1
InChIKey: FJQAEABFWAHMPN-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 378.48, ALogP 5.8, HBA 2, HBD 0, PSA 33.2, QED 0.44
Compound (SMILES): N#Cc1ccccc1Cn1cnc2nc3c(cc2c1=O)CCCC3
InChIKey: LZZXXKGBIQLTRM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.36, ALogP 2.59, HBA 5, HBD 0, PSA 71.57, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Br)s1
InChIKey: YCGVOLOFZCYQRI-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 286.15, ALogP 3.03, HBA 3, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n1
InChIKey: QPMSHFRSHKJYMI-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 454.54, ALogP 2.89, HBA 8, HBD 2, PSA 137.73, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCOCC2)ccc1Cl
InChIKey: IQODJPUQBBPZFG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.85, ALogP 0.86, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): Br.Cc1ccccc1Cn1c(=N)n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: KPUVZERXQJWFMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.44, ALogP 4.07, HBA 6, HBD 1, PSA 93.92, QED 0.3
Compound (SMILES): COc1ccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: MYKSRFWCOVNBSY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 283.33, ALogP 2, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCCN2CCOCC2)cc1
InChIKey: RHQZSCPPQDEQGO-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 438.55, ALogP -0.29, HBA 6, HBD 2, PSA 108.05, QED 0.57
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIKey: LHIXGRIFYDBJDP-UITAMQMPSA-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 304.33, ALogP 0.85, HBA 6, HBD 1, PSA 92.26, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1F)NNC(=O)c1ccncc1
InChIKey: SGRKVXDIGJZSKL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.27, ALogP 1.22, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2nnc(C)s2)nc2c(c1=O)SCC2
InChIKey: CSZGPJWKOHCPKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.57, ALogP 2.78, HBA 10, HBD 1, PSA 99, QED 0.45
Compound (SMILES): COc1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1
InChIKey: CMJRGUXJJMUYHH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.33, ALogP 1.9, HBA 6, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): Cc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)N=C(S)N1)O2
InChIKey: YEAWPNXMKIQDLX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 386.49, ALogP 4.51, HBA 4, HBD 3, PSA 53.85, QED 0.63
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1nnc(C2CCCCC2)s1
InChIKey: ZSKFQBBGMQWKMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.57, ALogP 3.65, HBA 6, HBD 1, PSA 78.43, QED 0.76
Compound (SMILES): O=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-]
InChIKey: SBKQWNHZYCTMOV-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 4.16, HBA 1, HBD 0, PSA 20.95, QED 0.32
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(I)cc1
InChIKey: WCMWVYQHPUQKHW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.22, ALogP 2.51, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccccc1C(=O)O
InChIKey: KZQWWAGCSLZWEV-RVDMUPIBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.36, ALogP 3.89, HBA 5, HBD 3, PSA 140.63, QED 0.42
Compound (SMILES): CC1CCCC(NC(=O)C2c3ccccc3C(=O)N2Cc2cccs2)C1C
InChIKey: GBUAIQSYTFUVOO-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 382.53, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCC(C)N(C(=O)COC(=O)C1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)C1CCS(=O)(=O)C1
InChIKey: KOKZVDDXZIBPED-LVZFUZTISA-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 500.57, ALogP 1.3, HBA 10, HBD 1, PSA 148.87, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1
InChIKey: ADGWVZRGQKDDTF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CC1N(C)c2cc(NC(=O)c3cccs3)c(P(=O)(Nc3ccc([N+](=O)[O-])cc3)N3CCOCC3)cc2C1(C)C
InChIKey: DPRUJUNHAFZBDE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 569.62, ALogP 5.29, HBA 7, HBD 2, PSA 117.05, QED 0.22
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)c1ccc(C)cc1
InChIKey: YQYWGOWFBKIDNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 425.51, ALogP 5.17, HBA 6, HBD 1, PSA 73.86, QED 0.53
Compound (SMILES): C=CCOc1ccccc1CN1CCC(C(=O)Nc2cccc(-c3cc[nH]n3)c2)CC1
InChIKey: VHCHTEWSRCISIG-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 416.53, ALogP 4.49, HBA 4, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): CN(C)/C=C/C(=O)/C=C/c1ccc(Cl)cc1Cl
InChIKey: NPWVLJBJSWANRE-GFGVWQOPSA-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 270.16, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CC(C)C1=Nc2cccc3cccc(c23)N1.Cl
InChIKey: JSCGNXYLJHBRDT-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 210.28, ALogP 3.95, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(C)cc2)cc1OC
InChIKey: NURBMRWEERBXIH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.42, ALogP 2.93, HBA 5, HBD 1, PSA 73.86, QED 0.79
Compound (SMILES): Cc1cccc(N=C(S)N2CCCCC2c2cccnc2)c1C
InChIKey: VIFIBVRSQMUVCC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.48, ALogP 4.84, HBA 2, HBD 1, PSA 28.49, QED 0.49
Compound (SMILES): CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1N=C(S)NCc1ccco1
InChIKey: ODUFWGFYXBTOHL-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 429.5, ALogP 4.63, HBA 6, HBD 3, PSA 98.23, QED 0.26
Compound (SMILES): CCCCN1C2=C(C(=O)CCC2)C(c2ccc(Cl)c(Cl)c2)C2=C1c1ccccc1C2=O
InChIKey: YIQNPDCRFHSHIU-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 452.38, ALogP 6.81, HBA 3, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)N(C)C2CCCCC2)n1
InChIKey: IKSXKCWSTYSRPJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.46, ALogP 3.45, HBA 4, HBD 0, PSA 56.99, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccccc1
InChIKey: ZMVPOGGUQIVASK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 535.62, ALogP 3.9, HBA 9, HBD 0, PSA 99.84, QED 0.3
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)c(C)c1
InChIKey: FKIGZZQSFGOJBN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 389.55, ALogP 3.47, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: ULWYVIRCQIHATC-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 267.29, ALogP 3.24, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WRJQVOQSMXLOBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1
InChIKey: BWPVIGCDULIZBQ-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 460.84, ALogP 5.64, HBA 5, HBD 1, PSA 68.52, QED 0.43
Compound (SMILES): COc1ccc(CNc2cc(-c3cccc(NS(C)(=O)=O)c3)ncn2)c(OC)c1
InChIKey: KNQKRKNBODYLAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 3.14, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3[nH]2)o1
InChIKey: PODOHRWTUCYSIX-CMDGGOBGSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 224.26, ALogP 3.63, HBA 2, HBD 1, PSA 41.82, QED 0.72
Compound (SMILES): Cc1nn(CC(=O)O)c(C)c1N
InChIKey: JNPJNBBUGOGDFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 169.18, ALogP 0.17, HBA 4, HBD 2, PSA 81.14, QED 0.66
Compound (SMILES): O=C(NCC(=O)N(Cc1ccccc1)C(C(=O)NCC1CCCO1)c1ccccc1)c1cccs1
InChIKey: ZGFVLEYILYCBJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.61, ALogP 3.54, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): O=C(N1CCOCC1)N1CCCN(C(=O)N2CCOCC2)CC1
InChIKey: NRMDUTJZTCULJT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 326.4, ALogP -0.1, HBA 4, HBD 0, PSA 65.56, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCCC3)ccc2C)cc1C
InChIKey: KNQCDXXYQXLVOC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 3.65, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(Br)cc1CN1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: TYAWZXWQDLDZHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.4, ALogP 4.99, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): CC(C)n1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: BZIWOGOCWWZXGQ-OUKQBFOZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.36, ALogP 4.79, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: WBHLXDZDOUCOGT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.75, ALogP 2.93, HBA 6, HBD 1, PSA 97.85, QED 0.67
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)C2(C(=O)Nc3ccccc32)C2CCCC=C12
InChIKey: OFZHUKWHABAHGS-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 341.37, ALogP 2.39, HBA 5, HBD 2, PSA 126.49, QED 0.75
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)s3)nc3cccc(C)n23)cc1
InChIKey: DBINJLYGWDRSDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 11570.2 nM (pChEMBL 4.940000057220459)
Descriptors: MW 333.46, ALogP 5.73, HBA 4, HBD 1, PSA 29.33, QED 0.52
Compound (SMILES): CC(C)C(=O)NC(c1ccco1)c1ccc2cccnc2c1O
InChIKey: PBZYAPZLINAHET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.35, ALogP 3.4, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: AALBSNQDJDYHSI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 550.5, ALogP 4.11, HBA 6, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O
InChIKey: HCJNQDRURYNZRP-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 395.44, ALogP 3.04, HBA 7, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): CCCS(=O)(=O)N1CCN=C1SCc1cccnc1
InChIKey: MZWSECKZNYOHGO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 299.42, ALogP 1.73, HBA 5, HBD 0, PSA 62.63, QED 0.83
Compound (SMILES): N#CC(C#N)=Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12
InChIKey: FLLAQPNYKRQHPN-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 372.74, ALogP 5.13, HBA 4, HBD 0, PSA 65.4, QED 0.59
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4cccc(Cl)c4)CC3)o2)cc1OC
InChIKey: UJXQSKAFPILBCA-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 424.89, ALogP 4.21, HBA 7, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CSc1ccc(OC2CCCCC2NS(=O)(=O)c2ccccc2)cc1
InChIKey: VYCWNEJVRUZLOC-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 377.53, ALogP 4.08, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(Cl)c3)CC2)cc1
InChIKey: NJLAOKPGYFYNMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 389.88, ALogP 3.39, HBA 4, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: UKJVKHSEYMKBSX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.51, ALogP 4.66, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(C(O)CN1CCC3(CC1)OCCO3)c(C)n2C
InChIKey: KRZAZGHRYXVEHZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.45, ALogP 2.37, HBA 6, HBD 1, PSA 56.09, QED 0.91
Compound (SMILES): COc1cccc(C2SCC(=O)N2c2ccc(C)cc2)c1OC
InChIKey: KILCHFUYZIRADV-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.42, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)c1C
InChIKey: VOLRZXVSMCYQJB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.54, ALogP 3.61, HBA 5, HBD 0, PSA 50.48, QED 0.49
Compound (SMILES): O=C(c1cccc(Oc2ccccc2)c1)N1CCOCC1
InChIKey: CTDMSNZKGSPIKP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.33, ALogP 2.95, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC(C)CC)c1C
InChIKey: KKQUPZUCLOQKLJ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.43, ALogP 3.69, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): NC(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: OUIITDQPQIOTAZ-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 348.74, ALogP 2.19, HBA 5, HBD 2, PSA 99.88, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)cc1
InChIKey: YFGSPOJDUXRXBW-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 407.52, ALogP 3.85, HBA 6, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): CC1CCc2nc(NC(=O)C3CC3)sc2C1
InChIKey: FSKSWBHISHRICV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.34, ALogP 2.62, HBA 3, HBD 1, PSA 41.99, QED 0.86