lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)cc1
InChIKey: UELYSIMEPDTBQO-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 382.46, ALogP 2.86, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2
InChIKey: PYORKDUVQGRLLF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.26, ALogP 5.23, HBA 4, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: FZAOLRWCDXLVHN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 403.46, ALogP 2, HBA 6, HBD 2, PSA 110.41, QED 0.63
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1
InChIKey: JKKGUXPHBANSAW-RBCZPYDQSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.87, ALogP 5.11, HBA 6, HBD 1, PSA 70.19, QED 0.63
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=C/c2ccccc2Br)Oc2ccccc21
InChIKey: BIOPFXZOAMASNJ-BOPFTXTBSA-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 402.24, ALogP 3.78, HBA 4, HBD 0, PSA 55.84, QED 0.58
Compound (SMILES): O=C(CC(c1ccccc1)c1cc(Cl)ccc1O)N1CCCC1
InChIKey: MIBPKOFRCFCING-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.83, ALogP 4.19, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: MPGXBEHIWDZYTG-XSEHGGBNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.95, ALogP 6.73, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)N4CCN(c5ccccc5F)CC4)ccc3c2=O)cc1
InChIKey: NRWZWIMDUUVTFB-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 488.52, ALogP 2.85, HBA 6, HBD 1, PSA 87.64, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)c1ccoc1C
InChIKey: VAHHSGYGKOSGNA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.32, ALogP 3.49, HBA 2, HBD 0, PSA 33.45, QED 0.78
Compound (SMILES): CCOc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: YAEMATIOQFMFGW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.43, ALogP 3.41, HBA 6, HBD 1, PSA 68.45, QED 0.78
Compound (SMILES): CCC(CC)c1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: RNSAKRHYCKLORM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 374.47, ALogP 2.19, HBA 6, HBD 1, PSA 92.26, QED 0.61
Compound (SMILES): CCOc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)ccc1OC(=O)c1ccco1
InChIKey: KDODKHPWPUVORU-XMHGGMMESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.43, ALogP 4.7, HBA 6, HBD 0, PSA 81.34, QED 0.33
Compound (SMILES): CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CBGUOGMQLZIXBE-KYKNNNSFSA-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 466.98, ALogP 4.1, HBA 5, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=C(CSc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: FYYRMOFQZRJCGQ-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 319.44, ALogP 4, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(C(=O)N1CCN(c2ccccc2F)CC1)c1c[nH]c2ccccc12
InChIKey: GTNYXRNLXOXWBQ-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 351.38, ALogP 2.84, HBA 3, HBD 1, PSA 56.41, QED 0.58
Compound (SMILES): Cc1cccc(NC2(C(F)(F)F)N=C3SCCN3C2=O)n1
InChIKey: BRTITNXXQUYBBF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.31, ALogP 2.01, HBA 5, HBD 1, PSA 57.59, QED 0.91
Compound (SMILES): Cc1ccn2c(=O)nc(SCC(=O)Nc3cccc4ccccc34)nc2c1
InChIKey: UGCHTGPPBCGCKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.44, ALogP 3.28, HBA 6, HBD 1, PSA 76.36, QED 0.55
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(NC4CCCC4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: YXVQCIDOUAPGCX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.4, ALogP 4.67, HBA 7, HBD 1, PSA 103.32, QED 0.49
Compound (SMILES): Fc1cccc(CN2CCN(c3nc4nonc4nc3NC3CC3)CC2)c1
InChIKey: XWTKOXUMHHNQMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.4, ALogP 2.05, HBA 8, HBD 1, PSA 83.21, QED 0.73
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCN=C(S)Nc1ccc(Cl)cc1
InChIKey: GEAZKGMRRIJGPK-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 418.83, ALogP 5.08, HBA 4, HBD 3, PSA 79.56, QED 0.15
Compound (SMILES): CC(C)CC(OC(=O)CC1Sc2ccccc2NC1=O)C(=O)NC1CCCC1
InChIKey: QRKKUWXEQRPQET-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 404.53, ALogP 3.51, HBA 5, HBD 2, PSA 84.5, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1
InChIKey: ZMUPWHPZINNZQZ-XBXARRHUSA-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 350.33, ALogP 3.78, HBA 5, HBD 1, PSA 102.56, QED 0.54
Compound (SMILES): Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
InChIKey: IKVUETCZVRQFJA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 2.85, HBA 6, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nc(S(C)(=O)=O)n2)cc1
InChIKey: JLSPJPKCCSNAIO-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 298.31, ALogP 2.79, HBA 4, HBD 0, PSA 59.92, QED 0.82
Compound (SMILES): Cl.Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1Cl
InChIKey: JNANPLPICQNILU-MERQFXBCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.24, ALogP 4.09, HBA 5, HBD 1, PSA 50.95, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c1
InChIKey: HNJMPTGXENVKMV-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 406.47, ALogP 3.42, HBA 8, HBD 1, PSA 98.73, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CC
InChIKey: GFDAKYYSCBUXDF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.31, ALogP 1.79, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: QVTYWGMYZTWEPJ-MRNPHLECSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 449.5, ALogP 3.56, HBA 5, HBD 2, PSA 105.84, QED 0.53
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(F)cc2)S1
InChIKey: NYTLISMVDXTRJA-GHXNOFRVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.37, ALogP 2.09, HBA 6, HBD 2, PSA 110.57, QED 0.79
Compound (SMILES): COc1ccc(/C=C/c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: OYHQDACCRPULMJ-RMKNXTFCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.37, ALogP 3.56, HBA 6, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): Oc1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: LKQXIPZJAVFHSO-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 271.71, ALogP 3.29, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1ccc2c(C)cc(SCC(=O)Nc3ncc(Cl)cc3Cl)nc2c1
InChIKey: NWSSQALWXLAFGV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.31, ALogP 4.98, HBA 5, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2CC(O)COc1ccccc1
InChIKey: BTWRODCEWHDSGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.42, ALogP 1.08, HBA 9, HBD 2, PSA 128.44, QED 0.41
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccco3)C(=O)c3cccc(F)c3)cc2c1
InChIKey: BJYITUJTNCQMIG-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 420.44, ALogP 4.91, HBA 5, HBD 1, PSA 75.8, QED 0.46
Compound (SMILES): CCn1nc(C)c(Br)c1-c1nc(CS(=O)(=O)c2ccc(F)cc2)no1
InChIKey: ZTMOLDNCRZVIGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.27, ALogP 3.14, HBA 7, HBD 0, PSA 90.88, QED 0.58
Compound (SMILES): CCN(CC(=O)NCCCN1CCOCC1)S(=O)(=O)c1ccc(C)cc1
InChIKey: XPSQFEROUPGWRZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.51, ALogP 0.84, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1cscn1
InChIKey: FMUAEEFBUHMRDM-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 316.38, ALogP 2.99, HBA 6, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCCSc1nc(-c2ccc(OC)cc2)ccc1C#N
InChIKey: QEMLLKRYYQEFDQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.41, ALogP 4.52, HBA 4, HBD 0, PSA 45.91, QED 0.58
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCc1ccccc1
InChIKey: XSOQPOYZIRUSRQ-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 383.45, ALogP 0.89, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C)c1
InChIKey: TXLYEIZZPVQUMZ-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 418.52, ALogP 2.65, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(CNC(=O)Cn2nnc(-c3ccc(C)cc3)n2)o1
InChIKey: CFWIEALNHJCVDL-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 369.38, ALogP 1.73, HBA 8, HBD 1, PSA 112.14, QED 0.63
Compound (SMILES): Cc1nc(COc2cccc(Cl)c2)sc1C(=O)/C=C/N(C)C
InChIKey: MAXHQZIAFYQCRB-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.84, ALogP 3.94, HBA 5, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): Nc1scc[n+]1Cc1cccc2cccnc12.[Br-]
InChIKey: BTSMJGVZODAFJV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.33, ALogP 2.21, HBA 3, HBD 1, PSA 42.79, QED 0.7
Compound (SMILES): CC(C)CC(=O)Nc1nc2nc(-c3ccccc3)cc(O)n2n1
InChIKey: VFYUKFDJCDCWQJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.35, ALogP 2.48, HBA 6, HBD 2, PSA 92.41, QED 0.77
Compound (SMILES): COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: STMNILZOLHBBCX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 514.51, ALogP 6.25, HBA 3, HBD 0, PSA 32.78, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(c2ccccc2O)CC1
InChIKey: BXPDQXGREGGQIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.4, ALogP 4.63, HBA 4, HBD 1, PSA 56.92, QED 0.68
Compound (SMILES): Cc1ccc(SCCC(=O)N2CCC(C)CC2)cc1
InChIKey: XXTDHRWCGPRIHD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.43, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: WFVNCQNQJLEWMK-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 530.62, ALogP 2.46, HBA 6, HBD 0, PSA 90.47, QED 0.59
Compound (SMILES): Cc1cc(C)nc(N(C#N)CCOc2ccccc2)n1
InChIKey: KDZAFEAXRMURGE-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 268.32, ALogP 2.46, HBA 5, HBD 0, PSA 62.04, QED 0.62
Compound (SMILES): COC(=O)c1ccccc1N
InChIKey: VAMXMNNIEUEQDV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 151.16, ALogP 1.06, HBA 3, HBD 1, PSA 52.32, QED 0.48
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: CMEHPBNSDKSYTO-JYRVWZFOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.49, ALogP 2.38, HBA 5, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Br
InChIKey: QWFYMKHTJZNUAI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.25, ALogP 2.88, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1cc(OC(C)C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2c(C)c(C)c(=O)oc2c1
InChIKey: PTWGDMBYDPBAFW-CPSIJMPNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.52, ALogP 3.29, HBA 6, HBD 0, PSA 81.75, QED 0.57
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccccc1Cl
InChIKey: JAGVNKJLFBNHGJ-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 367.81, ALogP 2.04, HBA 5, HBD 1, PSA 89.54, QED 0.6
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br
InChIKey: DFUPWOOQMQSUNB-MDZDMXLPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.2, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): Cl.O=C(CN1C2=NCCN2c2ccccc21)c1ccco1
InChIKey: FGMRQQYZMHUYNP-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 267.29, ALogP 2.16, HBA 5, HBD 0, PSA 49.05, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)C(=O)N2CCCC2)cc1Cl
InChIKey: GCGGJUVXOSMWLF-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 266.73, ALogP 2.21, HBA 2, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C1CCCc2c1cc(-c1ccccc1)n2-c1ccc(O)cc1
InChIKey: LFPKTXQARQDQDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.36, ALogP 4.37, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): CCOC(=O)c1nnc(-c2cccs2)nc1Oc1ccccc1C(=O)OC
InChIKey: VAUUBVFNECLQTH-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 385.4, ALogP 3.36, HBA 9, HBD 0, PSA 100.5, QED 0.6
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)N(Cc1ccc(C)cc1)Cc1cccn1-c1nnc(N2CCCC2=O)s1
InChIKey: GOZFYMMNGHPUBC-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 558.66, ALogP 5.18, HBA 8, HBD 1, PSA 109.66, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: QVPZSFBWVOIFCD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.49, ALogP 2.51, HBA 4, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): Cc1nc(SCC(=O)O)c(C#N)c(-c2ccco2)c1C(=O)N(C)C
InChIKey: NUBYKENDTGVHPV-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 345.38, ALogP 2.4, HBA 6, HBD 1, PSA 107.43, QED 0.83
Compound (SMILES): O=C(O)[C@@H]1NC[C@H]2ON=C(O)[C@H]21
InChIKey: XJSXFNHFIBCTDU-BXXZVTAOSA-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 172.14, ALogP -1.07, HBA 4, HBD 3, PSA 91.15, QED 0.47
Compound (SMILES): CN(C)C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccco1
InChIKey: JLWBAZHOYBWJAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.49, ALogP 3.25, HBA 5, HBD 2, PSA 91.65, QED 0.57
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: DSISZNJSJYOPEQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.38, ALogP 2.93, HBA 6, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)o3)CC2)cc1
InChIKey: AHRJFAHMUDXOFU-PKNBQFBNSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 483.59, ALogP 4.08, HBA 6, HBD 1, PSA 105.65, QED 0.54
Compound (SMILES): Cc1ccc2oc(=O)c3cc(C(=O)NCCCN4CCCCCC4)sc3c2c1
InChIKey: AUKMINRWXGQJRA-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 398.53, ALogP 4.31, HBA 5, HBD 1, PSA 62.55, QED 0.51
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)NCc1cccnc1
InChIKey: SNMSQMDNHIIKQH-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 275.74, ALogP 3.37, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): COc1ccc(-c2noc(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1
InChIKey: SXIDKMVLEKDAIV-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 385.85, ALogP 4.67, HBA 5, HBD 1, PSA 77.25, QED 0.64
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C)s2)ccc1O
InChIKey: WLZRKPMFSUJLDR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.47, ALogP 4.33, HBA 7, HBD 1, PSA 92.87, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cc(NC(=O)/C=C/c2ccccc2)cc(C(=O)O)c1
InChIKey: VQQRONMQSLHUDQ-PHEQNACWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.45, ALogP 4.69, HBA 3, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C2CC(c3c(F)cccc3Cl)=NO2)cc(OC)c1OC
InChIKey: WAUOZHIOHKADFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.81, ALogP 3.64, HBA 6, HBD 1, PSA 78.38, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: APGGNUNZWQEHQW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.4, ALogP -0.48, HBA 7, HBD 2, PSA 119.27, QED 0.74
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1
InChIKey: MKLQEYATGVKPRR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.51, ALogP 2.5, HBA 8, HBD 2, PSA 119.39, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1Cl
InChIKey: SFUAWSOFPMVCMA-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 355.79, ALogP 2.83, HBA 6, HBD 1, PSA 89.77, QED 0.71
Compound (SMILES): CC(C)C(=O)NC(NC1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIKey: JEWGGWROHZVMHH-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 351.68, ALogP 1.23, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: AIEZKTDMVNDTBE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64578 nM (pChEMBL 4.190000057220459)
Descriptors: MW 449.51, ALogP 3.34, HBA 6, HBD 0, PSA 79.29, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: UYPGRRNLKYISAV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.49, ALogP 2.43, HBA 6, HBD 0, PSA 68.61, QED 0.58
Compound (SMILES): COCCNC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: SQBYOKKXELTDOM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 2.48, HBA 5, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc(-n2cnnn2)cc1)N(C1CCCCC1)C1CCCCC1
InChIKey: VTCZJOHVRWWNFR-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 389.53, ALogP 3.32, HBA 6, HBD 0, PSA 80.98, QED 0.78
Compound (SMILES): O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCC(O)CC1
InChIKey: VYDSLVLGPHNVMS-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 361.4, ALogP 0.73, HBA 5, HBD 2, PSA 91.34, QED 0.81
Compound (SMILES): COC(=O)C(C)Sc1nc(O)c2cnn(-c3ccccc3)c2n1
InChIKey: GCRDXZGIDBZRML-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 330.37, ALogP 2.17, HBA 8, HBD 1, PSA 90.13, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(c1cccc2ccccc12)N1CCN(CC2CC=CCC2)CC1
InChIKey: YFQURQQBSYRGKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.46, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2
InChIKey: CRPYTJCGDCPECW-FQEVSTJZSA-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 472.45, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.42
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)Cc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: FIPNHCNUEUSLNP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.51, ALogP 3.14, HBA 7, HBD 3, PSA 109.06, QED 0.53
Compound (SMILES): CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3Cl)nc2s1
InChIKey: DYTQEVYFGPWUAO-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.83, ALogP 3.28, HBA 7, HBD 0, PSA 73.56, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C(/C#N)C(=O)N2CCCC2)c2ccccc21
InChIKey: ZFJAMAVOYIQGBY-ICFOKQHNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.4, ALogP 2.73, HBA 3, HBD 0, PSA 64.41, QED 0.63
Compound (SMILES): Cn1nccc1C(=O)Nc1cccnc1
InChIKey: LSEUGEFZKAZGSI-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 202.22, ALogP 1.07, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1ccc2cc(C#N)c(SCC(=O)N3CCCc4ccccc43)nc2c1
InChIKey: WWJLPDAMTPCWSZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.48, ALogP 4.49, HBA 4, HBD 0, PSA 56.99, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIKey: FKCVTDVCCAOPGT-INIZCTEOSA-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 376.45, ALogP 2.45, HBA 4, HBD 2, PSA 95.94, QED 0.82
Compound (SMILES): Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCc4ccc(C#N)cc4)n3n2)n1
InChIKey: LMAZKIJQYNMTJH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 439.55, ALogP 4.5, HBA 8, HBD 0, PSA 84.69, QED 0.29