lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)NCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: CPPAACPROCJKKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.39, ALogP 1.62, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCOCC1
InChIKey: ZIIVRPJBTGUDPU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.12, ALogP 2.47, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1
InChIKey: AXBXNMCQQKTCRW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.3, ALogP 3.79, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=Cc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIKey: AKFAPUIPEQSHJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.22, ALogP 2.26, HBA 4, HBD 0, PSA 65.14, QED 0.46
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c2c(C)c(C)sc2n1
InChIKey: SVDSSXLKGBEGKU-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 325.46, ALogP 2.97, HBA 6, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIKey: KRRUKIWKEPVZLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.38, ALogP 4.82, HBA 7, HBD 0, PSA 69.36, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIKey: JVNAUJPDGUYHKO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.47, ALogP 2.15, HBA 5, HBD 1, PSA 97.38, QED 0.86
Compound (SMILES): CN1CCN(Cc2ccc(N)cc2)CC1
InChIKey: NIXCVBFXLJWUTC-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 205.31, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.73
Compound (SMILES): COc1ccc(NC2=NC(=O)C(CO)(CO)S2)cc1
InChIKey: RHOVUVPUVPYXOS-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 282.32, ALogP 0.46, HBA 6, HBD 3, PSA 91.15, QED 0.74
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1
InChIKey: LXBBJJVRKTVACG-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 344.85, ALogP 2.71, HBA 4, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)N2CC(C)OC(C)C2)cc1
InChIKey: BEBSWMOIEFTENJ-LZYBPNLTSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 358.39, ALogP 1.78, HBA 6, HBD 0, PSA 88.86, QED 0.45
Compound (SMILES): CCc1nc(SCC(=O)Nc2ccccc2OC)c2c(C)c(C)sc2n1
InChIKey: FXDKYQWFUFEWJZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.53, ALogP 4.61, HBA 6, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): O=C(NC1CC1)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: CLKGDEZKXYNPPL-KNQAVFIVSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.5, ALogP 3.8, HBA 4, HBD 2, PSA 67.79, QED 0.75
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1
InChIKey: HVQRCIIHYIRUKB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.69, ALogP 2.54, HBA 8, HBD 0, PSA 95.82, QED 0.5
Compound (SMILES): COc1ccccc1C1CCN(Cc2ccccc2)CC1
InChIKey: JFBRSCMBKQCBSZ-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 281.4, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccnc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)c1
InChIKey: CWNTYQHRMWPEFH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.4, ALogP 3.82, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCO4)c(-c3ccc(N(C)C)cc3)nc2c1
InChIKey: QAMSRVWJJNMYQY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.46, ALogP 4.85, HBA 6, HBD 1, PSA 51.03, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)n1CC(F)(F)F
InChIKey: KNNBDLXNEJNNSQ-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 382.17, ALogP 3.41, HBA 5, HBD 0, PSA 56.89, QED 0.76
Compound (SMILES): COc1ccc(C2CC3=Nc4ccccc4N(C(C)=O)C(c4ccco4)C3=C(O)C2)cc1
InChIKey: UWZCCBFSICZUSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 428.49, ALogP 5.86, HBA 5, HBD 1, PSA 75.27, QED 0.57
Compound (SMILES): O=C1N=C(NS(=O)(=O)c2ccccc2)S/C1=C1\C(=O)Nc2ccccc21
InChIKey: QFUSEKPMUWRICY-YPKPFQOOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.43, ALogP 1.96, HBA 5, HBD 2, PSA 104.7, QED 0.77
Compound (SMILES): O=C(CSCc1ccc(Br)cc1)N1CCOCC1
InChIKey: OGWTXFBBERZEOY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 330.25, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): Clc1ccccc1Cn1nnc2ccccc21
InChIKey: XNNFKVSXEIKYER-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.7, ALogP 3.13, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: PFJPWAHAOJVVLY-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12
InChIKey: XURFLGDWWKVLDR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 472.93, ALogP 4.67, HBA 5, HBD 1, PSA 84.42, QED 0.47
Compound (SMILES): CC(=O)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: KPCZTWRJINKFBD-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 289.29, ALogP 3.35, HBA 4, HBD 1, PSA 67.26, QED 0.55
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1
InChIKey: QQKKJSRRLSBXCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.84, ALogP 1.81, HBA 5, HBD 0, PSA 76.15, QED 0.82
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)c1
InChIKey: WJYSRFUPPZVFQX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.44, ALogP 1.55, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): COc1cc(N=C(S)Nc2ccccn2)c(OC)cc1Cl
InChIKey: ULNMTCWJALNJHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.81, ALogP 3.78, HBA 4, HBD 2, PSA 55.74, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12
InChIKey: CHAYXHSTGSTDPY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.62, ALogP 4.75, HBA 7, HBD 2, PSA 100.86, QED 0.25
Compound (SMILES): O=C(NC1CCCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2
InChIKey: KRHMAHKBOFGFPY-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 446.55, ALogP 5.81, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): CC(C)OCCCNC(=O)c1sc(=S)n(C)c1N
InChIKey: OAHZDNJSYKOVKZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 289.43, ALogP 1.94, HBA 6, HBD 2, PSA 69.28, QED 0.62
Compound (SMILES): C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: ZKBJGMJSSCYBMA-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 422.49, ALogP 4.64, HBA 6, HBD 1, PSA 72.8, QED 0.24
Compound (SMILES): Cc1ccc(Oc2cc(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)cc([N+](=O)[O-])c2)cc1
InChIKey: ULRUVDSCAVVGFC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.87, ALogP 5.18, HBA 8, HBD 1, PSA 142.43, QED 0.33
Compound (SMILES): CCC(=O)OCc1cc2cccc(C)c2nc1O
InChIKey: OPEWGRPOETTYCM-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 245.28, ALogP 2.7, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccccc2[N+](=O)[O-])=NO1
InChIKey: QKXYRRZHXYTYGA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.36, ALogP 3.61, HBA 7, HBD 0, PSA 103.65, QED 0.51
Compound (SMILES): O=C1C=C2C=C[C@@H]3CC2(O1)[C@H]1CCCCN31
InChIKey: SWZMSZQQJRKFBP-KKPNGEORSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 217.27, ALogP 1.41, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)C1COc2ccccc2O1
InChIKey: DNYHXIAXHZIAAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.32, ALogP 3.01, HBA 4, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccco2)o1
InChIKey: DLWKRHPTEZEGHN-CMDGGOBGSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.27, ALogP 2.98, HBA 5, HBD 1, PSA 81.16, QED 0.74
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc(OCC4CCCO4)cc3)sc2c1
InChIKey: XOPLBWXYSGBGFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 4.51, HBA 6, HBD 1, PSA 69.68, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: ASMXBXJBLMMZPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 3.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)NCC(=O)N1CCOCC1
InChIKey: JKEBPUYETODQOK-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 330.34, ALogP -0.63, HBA 6, HBD 1, PSA 93.53, QED 0.81
Compound (SMILES): CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1NCc1ccccc1
InChIKey: JUXNCHMSJUINKF-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 400.42, ALogP 5.15, HBA 6, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): COc1ccc(N(C(=O)c2cccnc2)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: QJTCOIFUONHNLN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.49, ALogP 2.32, HBA 8, HBD 0, PSA 103.5, QED 0.46
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Br)c1
InChIKey: CUSLRHQJBQHNPX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.17, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): COc1ccc(CNC(=O)c2nc(SCc3ccccc3F)ncc2Cl)cc1
InChIKey: JADAEYAQPRSFRN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.89, ALogP 4.5, HBA 5, HBD 1, PSA 64.11, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccc(F)c(F)c2)cs1
InChIKey: SQJBBXKCKHRTEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.35, ALogP 4.41, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)CC1
InChIKey: LQIOTERKJCZRCN-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 380.51, ALogP 1.39, HBA 4, HBD 1, PSA 82.61, QED 0.84
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)COc3cccc4ccccc34)c2C#N)C(C)(C)N1
InChIKey: XLSUVBHJXTVXSV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.55, ALogP 4.95, HBA 5, HBD 2, PSA 74.15, QED 0.63
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1
InChIKey: QZBJNXWXBXTYAO-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 479.01, ALogP 6.61, HBA 6, HBD 1, PSA 80.91, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1
InChIKey: UZUASGNSLKYLQG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 526.64, ALogP 3, HBA 9, HBD 2, PSA 127.58, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)c1c(c(=O)n(-c3ccccc3)c(=O)n1CC(=O)NCCC1=CCCCC1)n2C
InChIKey: FXOZUTDIDKVNDT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 3.96, HBA 6, HBD 1, PSA 78.03, QED 0.43
Compound (SMILES): CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1
InChIKey: YXPAAOVESZYQDF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.86, ALogP 4.06, HBA 4, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
InChIKey: YSVXFXZYWCRMNK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.5, ALogP 1.39, HBA 8, HBD 0, PSA 68.3, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIKey: MFNIRRVDAVYYHI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.29, ALogP 2.01, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): COc1ccc(-c2nc(CCNC(=O)c3cccs3)cs2)cc1
InChIKey: UOWDNAFPLIFFHR-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 344.46, ALogP 3.85, HBA 5, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)c(OC)c1
InChIKey: UCQAIEZCTUNGEA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1OCc1ccccc1
InChIKey: LNMJPPGVMQDMSB-CPNJWEJPSA-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 378.43, ALogP 3.04, HBA 5, HBD 0, PSA 71.79, QED 0.57
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NOPPVKBEHHXCIC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 345.4, ALogP 2.34, HBA 5, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): COc1ccccc1CN1C(=O)CN(C2CCCC2)C(=O)C1c1ccc(F)cc1
InChIKey: QFUYRIGIUVQHOG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.46, ALogP 3.69, HBA 3, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(OC)cc3OC)C2=O)cc1
InChIKey: RPBJKDFDIQZRJC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 388.81, ALogP 3.15, HBA 6, HBD 1, PSA 77.1, QED 0.77
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccco3)C(=O)c3ccccc3)c(O)nc2c1C
InChIKey: CGPVXWYGNGUTKJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 4.99, HBA 4, HBD 1, PSA 66.57, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(-n2nc(SC)sc2=S)cc1
InChIKey: BLEFSYKFTMEOBE-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 426.55, ALogP 2.78, HBA 9, HBD 2, PSA 102.32, QED 0.42
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)c3ccccc3F)cc2c1
InChIKey: AECJFHHQSIRMIY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.41, ALogP 3.11, HBA 5, HBD 2, PSA 82.89, QED 0.65
Compound (SMILES): OC(c1cccs1)c1nccc2ccccc12
InChIKey: JTOLXTYEZMNSNR-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 241.32, ALogP 3.38, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1cc(OCCCn2ccnc2)ccc1C(C)C
InChIKey: HGJYAXWWSHVKJH-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 258.36, ALogP 3.78, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1
InChIKey: SQPDSOQYMBZBFN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.43, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OC(C)C(=O)Nc1ccccc1F
InChIKey: PVNSCGSVISOTTF-PDGQHHTCSA-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 370.38, ALogP 2.87, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): COc1cc(C(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc(OC)c1OC
InChIKey: DTVHIFQMJDOHJN-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 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1F)C1CCN(C(=O)NCc2ccccc2)CC1
InChIKey: DHDCLBYZZZCGGG-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 369.44, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CCCN(CC(=O)Nc1ccccc1OC)C(=O)Cc1ccc2c(c1)CCC2
InChIKey: BHBYCEGJAOZQEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 380.49, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: CNKAZAKWHJWMPF-CPNWZACFSA-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 432.52, ALogP 3.43, HBA 5, HBD 0, PSA 66.92, QED 0.55
Compound (SMILES): CCN1CCN(C(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2ccc(SC)cc2)CC1
InChIKey: WTXRINIWIIDTEO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 483.63, ALogP 3.5, HBA 6, HBD 0, PSA 62.32, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)ccc1NC(=O)c1ccco1
InChIKey: OPFHKZVTGNQIPZ-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  766.4 nM (pChEMBL 6.116000175476074)
Descriptors: MW 355.31, ALogP 3.59, HBA 6, HBD 2, PSA 127.62, QED 0.53
Compound (SMILES): COc1ccc(C(NC(C)=O)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: MTDGALZWYHDFPI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.81, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnnn1-c1ccc2c(c1)OCO2
InChIKey: LXFDRKVWEJTPDW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.41, ALogP 2.13, HBA 9, HBD 1, PSA 100.39, QED 0.64
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1cccc(Br)c1
InChIKey: ULHQLAPEEWNTKE-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 25646 nM (pChEMBL 4.590000152587891)
Descriptors: MW 335.16, ALogP 2.23, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1nc([N+](=O)[O-])cn1CCC#N
InChIKey: DXHSGLFIHQQUIN-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 180.17, ALogP 1.01, HBA 5, HBD 0, PSA 84.75, QED 0.51
Compound (SMILES): CCCn1c(SCCN2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ADAQIYFLSZAPAL-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 367.48, ALogP 0.27, HBA 9, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ccccc3F)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: RXHYBFNIXYPZFU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.72, ALogP 4.28, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): CN1CCN(Cc2c(O)ccc3cc(-c4ccccn4)c(=O)oc23)CC1
InChIKey: ISNLLRBVIGXLKS-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 351.41, ALogP 2.31, HBA 6, HBD 1, PSA 69.81, QED 0.73
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCCCN2CC(C)CC(C)C2)o1
InChIKey: RDILKWROSMTLEO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 446.61, ALogP 3.8, HBA 5, HBD 1, PSA 79.62, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIKey: QTXVATMWRBCVEZ-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 412.47, ALogP 3.24, HBA 6, HBD 2, PSA 110.28, QED 0.62
Compound (SMILES): O=C1C2C3C=CC(O3)C2C(=O)N1CC(O)c1ccccc1
InChIKey: FREIRFWNHZCLAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.3, ALogP 0.66, HBA 4, HBD 1, PSA 66.84, QED 0.65
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc([N+](=O)[O-])cc2=[N+]1[O-].NO
InChIKey: HUDAANOLZQAPKV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.22
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3nn(C)c4c3CS(=O)(=O)c3ccccc3-4)CC2)c1C
InChIKey: PZZMSVIZYYZZKD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.56, ALogP 2.95, HBA 6, HBD 0, PSA 75.51, QED 0.6
Compound (SMILES): CC(C)C(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: OBRFLLNCMPSLCI-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 365.39, ALogP 3.71, HBA 5, HBD 2, PSA 105.36, QED 0.53
Compound (SMILES): O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1
InChIKey: XJMVXWNSBCEPCJ-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 = 446683.6 nM (pChEMBL 3.3499999046325684)
Descriptors: MW 296.33, ALogP 1.07, HBA 4, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): CCCCCCC(=O)Cc1cc(OC)c(OC)cc1/C=C(/C(C)=O)C(=O)OC
InChIKey: DHJKHWSIYJLEON-UNOMPAQXSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.48, ALogP 3.93, HBA 6, HBD 0, PSA 78.9, QED 0.18
Compound (SMILES): CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc(OC)c2)nc1C
InChIKey: MNYQYFXJTVLULB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 494.5, ALogP 4.63, HBA 8, HBD 0, PSA 98.94, QED 0.37