lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1CC1CCCO1
InChIKey: BZUQWFODOSHYQJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 459.96, ALogP 3.91, HBA 8, HBD 1, PSA 91.16, QED 0.51
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCC(=O)O)n2Cc1ccccc1
InChIKey: MHJUMJCNYDJSNW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.37, ALogP 0.65, HBA 7, HBD 2, PSA 109.98, QED 0.66
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2ncccn2)C1c1ccc(F)cc1)c1ccco1
InChIKey: PTPDTLVDPFVYFP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.32, ALogP 2.99, HBA 6, HBD 1, PSA 96.53, QED 0.71
Compound (SMILES): COc1oc(-c2ccc(Cl)cc2)nc1C(F)(F)F
InChIKey: ZNRGRZVYTCGWAW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.63, ALogP 4.02, HBA 3, HBD 0, PSA 35.26, QED 0.83
Compound (SMILES): Cc1ccsc1/C=C/C1=Cc2c(sc(NC(=O)CSc3n[nH]c(N)n3)c2C#N)C(C)(C)C1
InChIKey: DYRANOVEYJCRQD-SNAWJCMRSA-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 482.66, ALogP 5.2, HBA 8, HBD 3, PSA 120.48, QED 0.42
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccc(F)cc4)cnn3c2N)cc1
InChIKey: GHFABQDLEKARQV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 334.35, ALogP 3.79, HBA 5, HBD 1, PSA 65.44, QED 0.62
Compound (SMILES): Nc1cc(N2CCCCC2)c([N+](=O)[O-])cc1Cl
InChIKey: WKNDDZGSBSXERU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.71, ALogP 2.82, HBA 4, HBD 1, PSA 72.4, QED 0.5
Compound (SMILES): CSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIKey: WSNIJXFCRBNQTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.33, ALogP 2.45, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COc1ccc2[nH]c3nc(SCc4nnc(-c5ccccc5)o4)nnc3c2c1
InChIKey: IIAVYPHJXDPHEZ-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 390.43, ALogP 3.86, HBA 8, HBD 1, PSA 102.61, QED 0.45
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1
InChIKey: YTVATPMLVUWRNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.45, ALogP 2.03, HBA 7, HBD 1, PSA 114.63, QED 0.8
Compound (SMILES): Cc1cccc(CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1
InChIKey: KVFGKBDBMGTPMY-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 346.41, ALogP 1.96, HBA 5, HBD 1, PSA 81.31, QED 0.77
Compound (SMILES): Cc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1Oc1ccccc1
InChIKey: HYWKBVDVMSFWEO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.37, ALogP 3.88, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): O=C(NCCCn1cccn1)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: QZKKTYORCAAABF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.79, ALogP 3.06, HBA 6, HBD 1, PSA 82.18, QED 0.61
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2snnc2C)cc1
InChIKey: VTPZCVRZHHBVJK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.52, ALogP 3.05, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): CCN(CC)CC(=O)Nc1ccccc1SCC(=O)Nc1ccsc1C(=O)OC
InChIKey: IQWGPJOOIDZSEW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.57, ALogP 3.55, HBA 7, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): CC(/C=C1\SC(=S)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O)=C\c1ccccc1
InChIKey: WSBWFUVAHOXHOR-IFOOIOCMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 463.63, ALogP 4.18, HBA 5, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): CC(C)c1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)O)cc1
InChIKey: WMECFCLKNUKCCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.48, ALogP 5.55, HBA 4, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(NC1=NCCC1)c1ccccc1.Cl
InChIKey: HZANNJPHUWWYJH-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 188.27, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): COc1ccc(Br)c2oc(S)cc(=O)c12
InChIKey: SADWKRBFCUJPLB-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 287.13, ALogP 2.85, HBA 4, HBD 1, PSA 39.44, QED 0.82
Compound (SMILES): CC(=O)c1cccc(N/C=C\C(=O)c2ccc(C)cc2)c1
InChIKey: SAAAYWMBOGDZDR-KHPPLWFESA-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 279.34, ALogP 4.01, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): CCCCn1cc(C(C)(C)C)c(C#N)c1NC(C)=O
InChIKey: SPVQCWVJVWHUEH-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 261.37, ALogP 3.42, HBA 3, HBD 1, PSA 57.82, QED 0.9
Compound (SMILES): Cc1cccc2cc(CN(CCCN3CCOCC3)Cc3nnnn3C(C)(C)C)c(O)nc12
InChIKey: VMMKRTVHDQWXBI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.59, ALogP 2.71, HBA 9, HBD 1, PSA 92.43, QED 0.56
Compound (SMILES): CCCc1c(O)nc2ccccc2c1O
InChIKey: CKETYLIKMVJPGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 203.24, ALogP 2.6, HBA 3, HBD 2, PSA 53.35, QED 0.79
Compound (SMILES): Cc1cc(Cl)c(OCCOCCN2CCCCC2)c(Br)c1
InChIKey: OEIJSMHPOXNYQV-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 376.72, ALogP 4.29, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCNC(=O)Cn1cnc2ccccc2c1=O
InChIKey: FNIIPYZWTFTHDG-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 408.41, ALogP 1.33, HBA 7, HBD 2, PSA 119.39, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)NC(C)(CCC(C)C)C2=O)c1
InChIKey: IUFAFEMLVYPEQT-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 347.42, ALogP 2.38, HBA 4, HBD 2, PSA 87.74, QED 0.74
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCC(C)C3)c1
InChIKey: LUCANNOQYKZQNR-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 359.52, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CN(c1cc(C)ccc1C)CO2
InChIKey: KLTXBHKGHULBML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCn1c(=O)oc2ccccc21
InChIKey: ZQBHTKCPJRXAGB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.36, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1ccc(NC(N)=O)cc1
InChIKey: DARCFMAZDTZIQT-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 471.49, ALogP 3.78, HBA 8, HBD 3, PSA 149.96, QED 0.42
Compound (SMILES): CCOCCCNCc1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: SXSCBDXICATVGY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.34, ALogP 2.22, HBA 4, HBD 1, PSA 39.72, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(SCc3ccc(C#N)cc3)nc(O)c2C#N)cc1
InChIKey: FBIABUCJZGOTPN-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 374.43, ALogP 3.89, HBA 7, HBD 1, PSA 102.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN(C)c2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1
InChIKey: FWHUUMMNTHDMEA-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 417.54, ALogP 1.4, HBA 6, HBD 1, PSA 85.85, QED 0.76
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccco2)nc1C
InChIKey: WAVIPEVMNVXIGR-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 292.32, ALogP 2.64, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCC1=CCCCC1
InChIKey: JDECVXZEQNKTCE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.4, ALogP 3.95, HBA 3, HBD 1, PSA 37.79, QED 0.69
Compound (SMILES): O=C(COC(=O)c1ccccc1O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: LKOGDZMJVXBBTA-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 418.47, ALogP 2.36, HBA 6, HBD 2, PSA 113.01, QED 0.7
Compound (SMILES): CC1(C)C2CCC1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)C(=O)C2
InChIKey: QACGXULMLWGFAZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.61, ALogP 3, HBA 5, HBD 1, PSA 100.62, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2N)[nH]n1
InChIKey: AISXDDNPFKZTJA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 173.22, ALogP 1.97, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: SXLHVOOEIUFAIX-NRFANRHFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 486.55, ALogP 1.65, HBA 6, HBD 3, PSA 137.67, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nnc(C)s2)cc1
InChIKey: TUZYRTXDEDYNAT-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 340.43, ALogP 1.46, HBA 6, HBD 2, PSA 101.05, QED 0.83
Compound (SMILES): CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl
InChIKey: FPDISPDBVMVWRJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.88, ALogP 1.7, HBA 5, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1
InChIKey: XJMAQGNYDQXTAG-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 328.37, ALogP 4.55, HBA 4, HBD 0, PSA 44.12, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cccc(F)c1
InChIKey: QZHSXBJTUQWMJP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.78, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCc1nc(C#N)c(N2CCCCC2)o1
InChIKey: QYVPKOPITQYGLN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 205.26, ALogP 2.1, HBA 4, HBD 0, PSA 53.06, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: TWVWQKRHANKZRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 3.29, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cc(/C=C2/C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)cc1O
InChIKey: UIRXGDDZXKKMKG-YHYXMXQVSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 60900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 404.17, ALogP 3.53, HBA 6, HBD 1, PSA 106.74, QED 0.36
Compound (SMILES): Cc1ccc(-c2csc3nc(C)n(N)c(=O)c23)cc1
InChIKey: IDKVVFFQVJOGDZ-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 271.35, ALogP 2.46, HBA 5, HBD 1, PSA 60.91, QED 0.69
Compound (SMILES): CCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIKey: XHEAKEWLKMPJAD-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 307.39, ALogP 1.45, HBA 4, HBD 2, PSA 74.43, QED 0.56
Compound (SMILES): N=C(NOS(=O)(=O)c1ccccc1)c1cccnc1
InChIKey: MMBFWVSIECDJRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.31, ALogP 1.32, HBA 5, HBD 2, PSA 92.14, QED 0.5
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(Cl)nc1
InChIKey: GNGFOKQODMWBEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 5135 nM (pChEMBL 5.289999961853027)
Descriptors: MW 422.29, ALogP 4.44, HBA 4, HBD 2, PSA 88.16, QED 0.6
Compound (SMILES): O=C(O)c1ccc(CSc2ccccn2)cc1
InChIKey: WVJPZRUUOGYPAV-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.3, ALogP 3.07, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nccs3)cc12
InChIKey: CHDFSLKWBQVEES-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.45, ALogP 4.3, HBA 6, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): COc1cc(NC(=S)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1
InChIKey: LKTZONJQMDPUQB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.54, ALogP 2.41, HBA 5, HBD 1, PSA 71.11, QED 0.74
Compound (SMILES): CC(C)CCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21
InChIKey: BWQOHGWHQAHWNS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 4.91, HBA 5, HBD 1, PSA 80.09, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: YXIHCHZKQAYGIS-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 376.8, ALogP 3.95, HBA 5, HBD 1, PSA 90.7, QED 0.61
Compound (SMILES): Cc1ccc(F)cc1NC(=O)CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: QCSRDZHDRFYBFJ-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 454.53, ALogP 3.63, HBA 8, HBD 2, PSA 92.27, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(O)n3)c2C)cc1
InChIKey: ZVUBAZPJESPRFS-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 400.46, ALogP 2.43, HBA 9, HBD 2, PSA 115.05, QED 0.61
Compound (SMILES): NC1=NC(=O)/C(=C/c2c(OS(=O)(=O)c3ccc(Cl)cc3)ccc3ccccc23)S1
InChIKey: FEHMXDAYPYUNLI-WQRHYEAKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.92, ALogP 4.19, HBA 6, HBD 1, PSA 98.82, QED 0.48
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: NOJQBVYZCDKWPH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 399.58, ALogP 4.47, HBA 3, HBD 1, PSA 51.1, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: LOPZFOQSDMRHNU-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 432.55, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1
InChIKey: NGBKQJUYUFFZGM-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 318.44, ALogP 2.9, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCCC(C)C1
InChIKey: SKJQTRMXXCBOKD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): COc1ccc(C(C)=O)cc1CSCCC#N
InChIKey: SJTAZNYULGQTEZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.33, ALogP 3.04, HBA 4, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): Cn1c(CN2CCN(CC#N)CC2)c(C#N)c2ccccc21
InChIKey: XBBSBWSDZWMCHG-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 293.37, ALogP 1.69, HBA 5, HBD 0, PSA 58.99, QED 0.81
Compound (SMILES): CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCc1ccc(Cl)cc1
InChIKey: XKGLVGIPXGPMOQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.8, ALogP 5.73, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)C(=O)CCC(=O)Nc1ccccn1
InChIKey: HAHNGVHHOKTKDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 474.56, ALogP 3.72, HBA 5, HBD 2, PSA 100.63, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2nc(O)c3c[nH]nc3n2)cc1
InChIKey: YWNVYGUXNFECQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 316.34, ALogP 2.04, HBA 7, HBD 2, PSA 100.99, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c(=O)[nH]cc(C(=O)Nc3ccc(OC)c(OC)c3)c2=O)cc1
InChIKey: YVPBVHDECZEOSQ-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 411.41, ALogP 2.19, HBA 7, HBD 2, PSA 111.65, QED 0.62
Compound (SMILES): CCc1nc(-c2ccc(-c3ccc(OC)cc3)nc2OC)no1
InChIKey: YBVQALDYLYRJCN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 311.34, ALogP 3.38, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): CC(C)C(Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)O
InChIKey: YKANMRVNHVYATD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.24, ALogP 3.13, HBA 4, HBD 2, PSA 92.47, QED 0.64
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c(Cl)c3N2)cc1
InChIKey: XHYLITNGZSGQGE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 560.96, ALogP 5.26, HBA 8, HBD 2, PSA 95.11, QED 0.35
Compound (SMILES): CCc1ccc(N/C(SCc2ccccc2C)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: IBICLIBFDUSUEL-WJTDDFOZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 5.55, HBA 5, HBD 2, PSA 78.06, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: IUXAWWNHRVCPKP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 322.36, ALogP 2.33, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: MHAKZZONPKXZMU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C1CSC(c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccco1
InChIKey: UNEPQNSJOQNWJW-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 401.49, ALogP 4.91, HBA 5, HBD 0, PSA 51.27, QED 0.48
Compound (SMILES): O=C1CN2C(=Nc3ccc(Cl)cc3C2c2ccccc2)CN1
InChIKey: QZVQWLDMPTXMFN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3295 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.77, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.88
Compound (SMILES): O=C(NNC1=NS(=O)(=O)c2ccccc21)c1ccccc1
InChIKey: IOPZVJITKGRQLJ-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 301.33, ALogP 1.07, HBA 4, HBD 2, PSA 87.63, QED 0.77
Compound (SMILES): COc1ccc(OC)c(C(=O)CCCC(=O)c2cc(OC)ccc2OC)c1
InChIKey: BXZTVDWJXIYBAO-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 372.42, ALogP 3.96, HBA 6, HBD 0, PSA 71.06, QED 0.59
Compound (SMILES): Cc1nnc(O)nc1NCCN(C)C
InChIKey: PBMFJQHGZTXUDY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 197.24, ALogP -0.14, HBA 6, HBD 2, PSA 74.17, QED 0.7
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: LPEHXHMSRZDFAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.59, ALogP 2.31, HBA 6, HBD 0, PSA 95.07, QED 0.59
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1
InChIKey: FQBQPWNRPZORNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.45, ALogP 4.19, HBA 7, HBD 1, PSA 86.48, QED 0.4
Compound (SMILES): O=C(COc1c(CO)cc(Br)cc1CO)NC1CCCc2ccccc21
InChIKey: RTHFUKLZJBIHDQ-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 420.3, ALogP 3.01, HBA 4, HBD 3, PSA 78.79, QED 0.67
Compound (SMILES): O=C1/C(=C\c2cc3c(cc2Cl)OCO3)N2CCC1CC2
InChIKey: SUVDZDMJZHWNCO-LFYBBSHMSA-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 291.73, ALogP 2.7, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCc1ccc2c(c1)OCO2
InChIKey: YBBCEPSAVFBNDC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 382.33, ALogP 1.96, HBA 8, HBD 1, PSA 125.71, QED 0.51
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)N2CCCCC2)CC1
InChIKey: SVZGDJBDMCYUSE-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 301.39, ALogP 2.05, HBA 2, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): CCc1ccc(OCCCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1
InChIKey: RUWZPKOLIFBKTA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.51, ALogP 5.04, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCC3
InChIKey: AYHMAAKDWBZPQS-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 317.44, ALogP 4.08, HBA 6, HBD 0, PSA 51.81, QED 0.54
Compound (SMILES): COc1ccc(OC(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIKey: LRCWCALFUMBXBE-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 322.36, ALogP 3.72, HBA 5, HBD 0, PSA 53.35, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1C
InChIKey: OEQZWSGKXPNRJS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.51, ALogP 2.64, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CCCC3)no2)cc1OC
InChIKey: PUMBZFJFYBHYES-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.36, ALogP 3.03, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cc(C)ccc3OC)C2)CC1
InChIKey: YHJFYGDZVTVVJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.56, ALogP 1.71, HBA 6, HBD 0, PSA 96.46, QED 0.67
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NC1CCCCCC1
InChIKey: FVOSNBHZDIZZHR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.39, ALogP 3.18, HBA 3, HBD 1, PSA 46.92, QED 0.88