lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C(C)CCc2ccco2)cc1
InChIKey: UIIASYYYEGJPET-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.41, ALogP 2.93, HBA 4, HBD 0, PSA 59.75, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cc(C(C)(C)C)oc2C)cc1
InChIKey: ZIYZVZAQZMUPNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.36, ALogP 4.15, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cc1nc(N2CCCCC2)c2sc(=S)n(C)c2n1
InChIKey: ZUMIGXVHMRNBJI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.42, ALogP 3.06, HBA 6, HBD 0, PSA 33.95, QED 0.75
Compound (SMILES): Cc1ccc(N2CC(=O)N(NC(=O)c3sc4nc(C)cc(C)c4c3N)CC2=O)cc1
InChIKey: ZBWCPJFYNGIIEW-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 423.5, ALogP 2.32, HBA 6, HBD 2, PSA 108.63, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: XCKMVXFUJNWDRX-IQGXZWDMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 674.7, ALogP 5.89, HBA 6, HBD 0, PSA 84.74, QED 0.18
Compound (SMILES): C=CC(=O)N(CCC)C(c1ccccc1)c1ccccc1OC
InChIKey: GQKAMCFNQTWZLG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.41, ALogP 4.21, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)n3cccc(C)c3n2)cc1
InChIKey: PGYGIBZHSCMWLV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.44, ALogP 2.31, HBA 8, HBD 1, PSA 102.66, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(Cl)cc(Cl)c2)n(C)c1=O
InChIKey: KUTXWWXUJTVJLJ-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 = 398107.2 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 382.21, ALogP 1.38, HBA 7, HBD 1, PSA 90.92, QED 0.74
Compound (SMILES): CCCn1c(N2CCN(C(=O)/C=C/C(=O)O)CC2)nc2ccccc21
InChIKey: CSAVWLUZXKMCBZ-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.4, ALogP 1.74, HBA 5, HBD 1, PSA 78.67, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)NC2CCCCC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: JOEIQZJSBFRTGU-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 381.5, ALogP 2.47, HBA 4, HBD 2, PSA 87.74, QED 0.84
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Br)cc1Cl)OCC(=O)c1ccc[nH]1
InChIKey: IXFHYOYDVRKAOS-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 435.68, ALogP 2.13, HBA 5, HBD 2, PSA 105.33, QED 0.51
Compound (SMILES): CCNc1nc(C)cc(COC)c1C#N
InChIKey: AFKRJIMQUGNUQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.26, ALogP 1.84, HBA 4, HBD 1, PSA 57.94, QED 0.81
Compound (SMILES): Oc1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: WPNWORXINYUAGQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 4.68, HBA 4, HBD 2, PSA 49.03, QED 0.52
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc4c(c3)OCO4)c12
InChIKey: TTWDAOGBFIRZMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 2.76, HBA 10, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CN(C)CCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: AOSLPJHUFGVJJP-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 297.44, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIKey: NEZMPUWNOBBXPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.84, ALogP 2.33, HBA 5, HBD 1, PSA 109.62, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: WIIYMCZEIHPITH-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 369.44, ALogP 4.4, HBA 5, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc(C)c(C)c(OCCN2CC(C)OC(C)C2)c1.O=C(O)C(=O)O
InChIKey: FULQRXJJKLMXDR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.41, ALogP 3.1, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)C1
InChIKey: VORWJVBOKJHWBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.96, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3ccc(C)cc3C)CC2)c1.Cl
InChIKey: VKVPJEFJNMSJIG-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 411.55, ALogP 3.86, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CCOC(=O)c1csc(NC(=O)Nc2cccc(Cl)c2)n1
InChIKey: PWOZQVRYZOCPKP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.78, ALogP 3.62, HBA 5, HBD 2, PSA 80.32, QED 0.84
Compound (SMILES): CCc1ccc(C(C)N=C(S)NC2CCCCC2)cc1
InChIKey: UDOGOWDHYLQKJK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.48, ALogP 4.52, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: UYPSPKBFQGDEIZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.93, ALogP 4.42, HBA 7, HBD 0, PSA 74.08, QED 0.33
Compound (SMILES): CC(NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccccc1
InChIKey: IKECCVIUKCJGEZ-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 339.36, ALogP 3.17, HBA 3, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NC1CCCCC1
InChIKey: MPPQLTASDYNLKZ-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 251.33, ALogP 2.1, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): CCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: ZLQSLODYVJXPSC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: DPNLFNNERKWHNB-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 480.01, ALogP 3.51, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): COC(=O)[C@]1(C)C[C@H]1[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: SLRWNXGUOLITNE-SQGPQFPESA-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 402.29, ALogP 4.12, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): Cc1c(-c2ccccc2)oc2nc3c(c(=O)n(C)c(=O)n3C)n12
InChIKey: CUUZDFNVHMIDKK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.31, ALogP 1.45, HBA 7, HBD 0, PSA 74.44, QED 0.53
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: SCSTZSAJYDOXKQ-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 423.47, ALogP 2.43, HBA 6, HBD 2, PSA 102.42, QED 0.63
Compound (SMILES): COc1cccc(-c2noc(CCCC(=O)N3CCOCC3)n2)c1
InChIKey: SPGGLNRQMVXMPQ-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 331.37, ALogP 1.93, HBA 6, HBD 0, PSA 77.69, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)NC)nnc1C(C)C
InChIKey: OGHNTYPQCBDZDJ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 242.35, ALogP 1.26, HBA 5, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cn1ncc2c1ncn1c(-c3ccccc3)nnc21
InChIKey: RWZHGTLWYXQZEM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 1.68, HBA 6, HBD 0, PSA 60.9, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc3ccc(C(=O)NCCN4CCN(C)CC4)cc3nc2-c2cccc(C)c2)c1
InChIKey: VQJMKMNSALPUBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.63, ALogP 4.56, HBA 5, HBD 1, PSA 61.36, QED 0.44
Compound (SMILES): CCOC(=O)c1sc2nc(SCC(=O)N(CC)CC)n(CCCN3CCCC3=O)c(=O)c2c1C
InChIKey: IBGHXIPPWNORGZ-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 508.67, ALogP 2.92, HBA 9, HBD 0, PSA 101.81, QED 0.26
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1
InChIKey: HRIKMRNGFPVAKJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.42, ALogP 1.88, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2[nH]cnc2c1
InChIKey: JFCKSQZBZHLVIS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.33, ALogP 2.99, HBA 4, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)c2cc(Cl)ccc2OC)cc1OC
InChIKey: RYGXXAJZENWZGK-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 484.96, ALogP 2.42, HBA 7, HBD 0, PSA 94.61, QED 0.57
Compound (SMILES): Cc1cc(Br)c(S(=O)(=O)n2nnc3ccccc32)cc1C
InChIKey: RQVSVLIKFBPGMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.24, ALogP 3.05, HBA 5, HBD 0, PSA 64.85, QED 0.7
Compound (SMILES): O=C(NNC(=O)c1cccnc1)Nc1cccc(Cl)c1Cl
InChIKey: VEXUADFAKFWQEM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.16, ALogP 2.85, HBA 3, HBD 3, PSA 83.12, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)cc1S(=O)(=O)N1CCCC1
InChIKey: ONEFYPDWMNMXHL-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 499.55, ALogP 1.26, HBA 9, HBD 2, PSA 162.4, QED 0.44
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC3CC3)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: PDGUSTIRXLZMLI-CZORJNJOSA-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 636.75, ALogP 6.09, HBA 7, HBD 0, PSA 108.82, QED 0.31
Compound (SMILES): COC(C)(C)c1cc(C(C)(C)C)nc(N)n1
InChIKey: VRJYTGXGMRGTJU-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 223.32, ALogP 2.24, HBA 4, HBD 1, PSA 61.03, QED 0.83
Compound (SMILES): CCn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21
InChIKey: ALZIGXJWEGUJRY-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 326.61, ALogP 5.08, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): CCN(CC)c1nc(SCCOC(=O)Nc2ccccc2)nc(N(CC)CC)n1
InChIKey: MFZJWDIBTMJVQW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.57, ALogP 3.9, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl
InChIKey: MGRJMANXDRGEJZ-UHFFFAOYSA-O
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 550.43, ALogP 5.86, HBA 5, HBD 1, PSA 107, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cn(-c2nc(-c3ccco3)cc(C(F)(F)F)n2)cn1
InChIKey: AGNLZFBMWFJTJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.21, ALogP 2.85, HBA 7, HBD 0, PSA 99.88, QED 0.54
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIKey: TWXOQDGTUYIOBA-JEBMXCGPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 489.6, ALogP 6.64, HBA 3, HBD 1, PSA 55.4, QED 0.24
Compound (SMILES): N=C(N)Nc1ccc2[nH]c3c(c2c1)C[C@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@]1(CCN2CC1CC1)[C@H]3O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LGXCKWXJRPYRLW-KOJRZZEQSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): COc1ccc(OC)c(C(=O)Cn2cnc3ccccc3c2=O)c1
InChIKey: OWERKMAIKOUHTQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.34, ALogP 2.3, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)NCC3CCC(C(=O)Nc4ccc(C)cn4)CC3)cc21
InChIKey: PJYPJFKBZLEFGF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.59, ALogP 2.86, HBA 6, HBD 2, PSA 117.7, QED 0.65
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: CSDYXSVKHQUMET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 4.33, HBA 4, HBD 1, PSA 81.47, QED 0.47
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCCCN2CCCCC2C)C(=O)CS3)CC1
InChIKey: WPIISYADMORYSX-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 522.74, ALogP 2.93, HBA 6, HBD 1, PSA 90.03, QED 0.53
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1CCCCC1)S(=O)(=O)c1ccccc1
InChIKey: HLJACWICPMCAEP-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 449.53, ALogP 2.65, HBA 7, HBD 1, PSA 113.22, QED 0.46
Compound (SMILES): CCCN1CCN(C(S)=Nc2ccccc2C(F)(F)F)CC1
InChIKey: GTGKRELIYKLBLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.41, ALogP 3.65, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(C(N)=O)cc1[N+](=O)[O-])CC2
InChIKey: KPYQNZFNOVJYDX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.37, ALogP 2.27, HBA 6, HBD 1, PSA 107.93, QED 0.65
Compound (SMILES): CC(C)n1c(O)nc2ccccc21
InChIKey: IKWYGATUQXCBFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 176.22, ALogP 2.32, HBA 3, HBD 1, PSA 38.05, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: FNHNIWSWAWXVII-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.93, ALogP 3.63, HBA 4, HBD 0, PSA 54.45, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)sc(C)[n+]2CCCS(=O)(=O)[O-]
InChIKey: BSYDQFCXERHXKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.39, ALogP 1.74, HBA 4, HBD 0, PSA 61.08, QED 0.63
Compound (SMILES): CCOC(=O)C(CC)Sc1nnc2c3cc(C)ccc3n(C)c2n1
InChIKey: MOSLYWPZBKDZKW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 3.26, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): O=C(COc1cc(F)ccc1[N+](=O)[O-])N1N=C(c2cccs2)CC1c1ccco1
InChIKey: AGWZAQCYYBRZGD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 415.4, ALogP 4.15, HBA 7, HBD 0, PSA 98.18, QED 0.45
Compound (SMILES): O=C(O)/C(NC(=O)c1ccccc1)=C(\c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIKey: XPTLDXHMFLLDOX-QPLCGJKRSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.46, ALogP 4.88, HBA 3, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): CCCCSc1nc(-c2cccc(OC)c2)nc2c1Cc1c(CO)cnc(C)c1O2
InChIKey: OKWRXXRQIGPSNF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 423.54, ALogP 4.94, HBA 7, HBD 1, PSA 77.36, QED 0.26
Compound (SMILES): CCC(=O)N1CCCc2cc(S(=O)(=O)CCC(=O)Nc3ccccc3C)ccc21
InChIKey: WSEXTKONAHUXKG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.53, ALogP 3.49, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): Nc1nc(SCc2ccccc2Cl)nc2nc3c(cc12)CCCC3
InChIKey: XZKDOAZUUUJEQC-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 356.88, ALogP 4.43, HBA 5, HBD 1, PSA 64.69, QED 0.56
Compound (SMILES): COc1nc(NC(C)=O)nc(C)c1Br
InChIKey: GRJWAIHYKRUUOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.09, ALogP 1.51, HBA 4, HBD 1, PSA 64.11, QED 0.87
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc2c1CCCC2
InChIKey: WXFBJEAXHYLCHX-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 384.28, ALogP 4.97, HBA 4, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Cl)c1
InChIKey: MEMMCPXQESOVRX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.83, ALogP 0.58, HBA 9, HBD 1, PSA 117.22, QED 0.6
Compound (SMILES): COc1ccc(C=C(C#N)C#N)c(CSc2ccccn2)c1
InChIKey: KNXILUICPKDVBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.38, ALogP 3.81, HBA 5, HBD 0, PSA 69.7, QED 0.62
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1.Cl
InChIKey: WVSBVULKJPWRBT-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 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-n2cccc2)cc1)c1ccccc1
InChIKey: IABDSRXJQSRVOA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.37, ALogP 3.28, HBA 3, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc(Br)o3)ccc2n1
InChIKey: IZCJMEWSRTWZMW-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 402.29, ALogP 5, HBA 4, HBD 1, PSA 58.37, QED 0.65
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCCCC2)cc1
InChIKey: JUJOIIRNEAIGDF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.4, ALogP 5.47, HBA 4, HBD 1, PSA 54.71, QED 0.52
Compound (SMILES): CCC(C)NCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: WOHHZHVONSGFAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc2ccccc2n1
InChIKey: XLKAIDXKYYUJOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.3, ALogP 4.21, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIKey: JYCUECKLDMTUET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.83, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCN(CC#N)CC2)cc1
InChIKey: OTZQVPWNQQYNHQ-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 307.38, ALogP 0.72, HBA 5, HBD 0, PSA 81.48, QED 0.6
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(C)on1
InChIKey: VQQGCMKLNJGMFO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 228.28, ALogP 0.52, HBA 4, HBD 3, PSA 79.52, QED 0.3
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1c(F)cccc1F
InChIKey: IIVADBULCICWQJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 427.45, ALogP 1.99, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CC(=O)NC12CC3CC(C1)CC(C(=O)OCC(=O)c1ccc4c(c1)OCCO4)(C3)C2
InChIKey: AJHCBGCAAATPQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.47, ALogP 2.66, HBA 6, HBD 1, PSA 90.93, QED 0.59
Compound (SMILES): COc1ccc(C2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=Nc3ccccc3S2)cc1
InChIKey: WLQXIXYLOXQXRX-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 477.59, ALogP 5.11, HBA 7, HBD 2, PSA 96.68, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)C2CCC(=O)N(Cc3ccccc3F)C2)on1
InChIKey: KZCUQBIPWGOUAK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 345.37, ALogP 2.18, HBA 4, HBD 1, PSA 75.44, QED 0.9
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NC3CCS(=O)(=O)C3)nc2s1
InChIKey: KAMKLLQUHYPCON-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.59, ALogP 2.06, HBA 9, HBD 1, PSA 111.27, QED 0.42
Compound (SMILES): CCOc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)c1
InChIKey: ILKGJUVLTWONLM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.47, ALogP 5.34, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccn(Cc2ccccc2)c1=O
InChIKey: AJNHWYWAMPQQLH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.34, ALogP 3.2, HBA 5, HBD 1, PSA 94.24, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)C1CCCCC1
InChIKey: FFDKQGRVZCTQRG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 523.05, ALogP 5.74, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): N#CCC(=O)Nc1ncc(Cc2ccccc2Cl)s1
InChIKey: RKUMDLWOOZXJPN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.76, ALogP 3.24, HBA 4, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3c(Cl)nc4ccccc4c3s2)c1
InChIKey: SXDDMIKWLKMXRF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.87, ALogP 5.37, HBA 5, HBD 1, PSA 60.45, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(c2ccccn2)N2CCN(CCO)CC2)c1C
InChIKey: VKNHWITZIRFHJP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.61, ALogP 3.71, HBA 6, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): COc1ccccc1OC(C)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: LURXBNYVSCGDQU-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 398.46, ALogP 2.54, HBA 6, HBD 0, PSA 60.47, QED 0.75
Compound (SMILES): NC(=O)[C@@H]1CCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1
InChIKey: JHYRXHUGZPLONI-FHWLQOOXSA-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 654.42, ALogP -0.1, HBA 9, HBD 7, PSA 226.02, QED 0.13