lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIKey: MADHSJGAYLGOTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.55, ALogP 3.11, HBA 9, HBD 1, PSA 125.26, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-n3nncc3C(C)(C)C)cc2)c1
InChIKey: SBRCGIPFWNUALP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 3.83, HBA 5, HBD 1, PSA 69.04, QED 0.78
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1
InChIKey: ZKLPAGVDBAQZPP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.41, ALogP 1.72, HBA 8, HBD 2, PSA 126.7, QED 0.28
Compound (SMILES): Oc1cccc(Nc2nc(O)c(/C=C3\C=Nc4ccccc43)s2)c1
InChIKey: FMDYEWBELLHVMC-DHZHZOJOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.39, ALogP 4.55, HBA 6, HBD 3, PSA 77.74, QED 0.66
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1[N+](=O)[O-]
InChIKey: NZKKJNVOUBMOID-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 312.37, ALogP 4.45, HBA 3, HBD 1, PSA 72.24, QED 0.67
Compound (SMILES): CC(SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: USPSROJVDBQVPJ-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 315.39, ALogP 3.68, HBA 4, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): Cc1nn(C)c(C(=O)Sc2ccccc2)c1[N+](=O)[O-]
InChIKey: XIHFCVOUUZHIMP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.31, ALogP 2.57, HBA 6, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccc(OC)cc4)CC3)c2oc1=O
InChIKey: DHKDBAMRIWJWBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 1, PSA 66.15, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1ccccc1OC(F)F
InChIKey: ACPTVUKXNJNNBR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 490.48, ALogP 3.56, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccc(Cl)cc4)c4c(n3)-c3ccccc3OC4)cc2N1
InChIKey: RXEKKFCFABAOKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 440.89, ALogP 5.96, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): CCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: AUKPPWQMRAQPGL-KIYNQFGBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 302.44, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1Cn1nnc2ccccc21
InChIKey: OXKOYCCOKLIASY-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 479.52, ALogP 5.4, HBA 6, HBD 1, PSA 72.28, QED 0.37
Compound (SMILES): Nc1c(Cl)cc(-c2csc(N3CCCC3c3nc4cc(Cl)c(Cl)cc4n3CCOCCO)n2)cc1Cl
InChIKey: CZDZMGRIOHVSEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 587.36, ALogP 6.71, HBA 8, HBD 2, PSA 89.43, QED 0.18
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccc(O)cc1
InChIKey: XNXMXBBJJJNVPV-DFBITEFZSA-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 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): O=C1/C(=C/c2ccccc2)N=C(N2CCOCC2)N1c1cccc(Cl)c1
InChIKey: RIDGOFWDAHRVCW-AQTBWJFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.84, ALogP 3.42, HBA 4, HBD 0, PSA 45.14, QED 0.76
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1C
InChIKey: YZQBMFSGFFOZLQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.43, ALogP 4.85, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): Cc1ccc2cc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)c(O)nc2c1
InChIKey: REZPCSJVDUMNGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.47, ALogP 3.83, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: RZLIEQIFJGXIGI-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 406.83, ALogP 4.71, HBA 6, HBD 1, PSA 90.14, QED 0.52
Compound (SMILES): Cc1nc(C(=O)Nc2ccccc2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: ACWFBXSXABCZMT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.47, ALogP 4.65, HBA 7, HBD 1, PSA 106.72, QED 0.48
Compound (SMILES): CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)OC
InChIKey: RFILEDRLFXFGHE-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 358.42, ALogP 2.69, HBA 8, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): O=C(NCC(=O)N(c1cccnc1)C(C(=O)NC1CCCC1)c1ccco1)c1cccs1
InChIKey: RTWIGDSKZRVAPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.54, ALogP 3.3, HBA 6, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: LJUKYXGVHFVNGC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.25, ALogP 4.63, HBA 4, HBD 1, PSA 72.47, QED 0.57
Compound (SMILES): CNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2
InChIKey: QWDHSZHIKROHJO-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 410.5, ALogP 3.96, HBA 5, HBD 2, PSA 88.41, QED 0.68
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1
InChIKey: BYJKSFBUNCJUOY-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 253.31, ALogP 3.32, HBA 4, HBD 1, PSA 57.94, QED 0.91
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)N(C)Cc3ccccc3)C(=O)C2C)cc1
InChIKey: RSADMQPEUDNFEB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 2.81, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3CC[C@]21C
InChIKey: PSGAAPLEWMOORI-NWHMGGBLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.53, ALogP 4.66, HBA 4, HBD 0, PSA 60.44, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCc3ccc(C)cc3)c(C)o2)cc1OC
InChIKey: AOVYVGGYXYNAJH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 440.57, ALogP 4.57, HBA 6, HBD 1, PSA 73.59, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(-c4noc(C)n4)c3)CC2)cc1
InChIKey: YMMMPJPDCXDZPX-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 444.51, ALogP 2.57, HBA 8, HBD 0, PSA 98, QED 0.57
Compound (SMILES): O=c1oc2c3c(nn2c2ccccc12)CCCC3
InChIKey: PPOQXUHEEJOLMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 2.32, HBA 4, HBD 0, PSA 47.51, QED 0.61
Compound (SMILES): COc1cccc(/C=C(\C#N)c2ccc(C(C)=O)s2)c1
InChIKey: FNINFSCCAFFLKK-MDWZMJQESA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.35, ALogP 4.02, HBA 4, HBD 0, PSA 50.09, QED 0.63
Compound (SMILES): CCc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1.Cl
InChIKey: YUOFHAPSDTZJGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.46, ALogP 4.23, HBA 4, HBD 2, PSA 67.69, QED 0.54
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C
InChIKey: OUGFYYUXORERIX-SNAWJCMRSA-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 308.29, ALogP 1.97, HBA 6, HBD 1, PSA 107.77, QED 0.37
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)ccc1Cl
InChIKey: BZFHCCUOODLDPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.84, ALogP 4.16, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3n2)cc1
InChIKey: GDWYKYYJFQOMCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.46, ALogP 3.53, HBA 7, HBD 0, PSA 93.18, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)c1OC
InChIKey: MYUODMUMGXNTMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.53, ALogP 5.16, HBA 6, HBD 1, PSA 64.86, QED 0.39
Compound (SMILES): O=C(O)C/C=C(/NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: FFYOMVVNBDCIQS-GZTJUZNOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.37, ALogP 3.01, HBA 5, HBD 2, PSA 101.93, QED 0.55
Compound (SMILES): Oc1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIKey: QQUQOCDTRITFQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.3, ALogP 3.59, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CSc1nnc(-c2ccc(NC(N)=S)cc2)o1
InChIKey: RVFZGBZWYBSRDP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.35, ALogP 2.11, HBA 5, HBD 2, PSA 76.97, QED 0.65
Compound (SMILES): CCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIKey: OXKNILREWJGRSY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 318.33, ALogP 2.68, HBA 5, HBD 1, PSA 100.75, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc([C@H]3[C@@H]4C=CCC[C@@]4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC
InChIKey: GDCXIJQNNPOANR-QGUTYXHZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.57, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): CN(C)CCN(c1ccccn1)c1ccccn1
InChIKey: AEVXEHJXDBSFHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 242.33, ALogP 2.18, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): CCCc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: ZQXQZDLRATYPLE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.32, ALogP 2.65, HBA 6, HBD 1, PSA 98.02, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC(=O)c3nsc4ccccc34)cc2)CC1
InChIKey: ZMNKFFPHXCSFJH-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 491.02, ALogP 5.47, HBA 5, HBD 1, PSA 65.54, QED 0.41
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PTIAZSFGTYZTCC-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 314.3, ALogP 3.16, HBA 5, HBD 1, PSA 98.54, QED 0.4
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccn4)o3)cc2)CC1
InChIKey: HWWASTCPVFESFO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.49, ALogP 2.8, HBA 7, HBD 1, PSA 118.29, QED 0.66
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1
InChIKey: OJBYRKFIZXNYGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.4, ALogP 1.44, HBA 6, HBD 2, PSA 88.91, QED 0.78
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc(-c2cnc(C3CC3)o2)cc1
InChIKey: DQHIQNGZZNCKCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.43, ALogP 3.7, HBA 4, HBD 1, PSA 72.2, QED 0.73
Compound (SMILES): CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: WKPUJZVCZXWKCK-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 246.26, ALogP 2.81, HBA 4, HBD 0, PSA 56.51, QED 0.47
Compound (SMILES): COc1ccc(-n2c(SC)nc3sc4c(c3c2=O)CCN(C(C)=O)C4)cc1
InChIKey: RWRUEIXXQYHAEZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 401.51, ALogP 3.08, HBA 7, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cn1ncc2c(Nc3ccc(Br)cc3)nc(Nc3ccc(Br)cc3)nc21
InChIKey: PWZSMHFUFVPPLU-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 474.16, ALogP 5.38, HBA 6, HBD 2, PSA 67.66, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)cc1
InChIKey: RMFSFVXUEOZZPL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.94, ALogP 5.44, HBA 5, HBD 1, PSA 76.36, QED 0.4
Compound (SMILES): Fc1ccccc1CSc1nc2ccc[nH]c-2n1
InChIKey: ORJUZLVUOWEXML-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.31, ALogP 3.34, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.O=CO
InChIKey: CVDWBSBADQZKGV-BDURURIASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 419.48, ALogP 0.38, HBA 7, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@@]1(C(=O)OCC)CCCC1=O
InChIKey: QEOJERXZCJLJIF-WIGNTFIHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.4, ALogP 3.29, HBA 5, HBD 1, PSA 81.7, QED 0.49
Compound (SMILES): Cl.O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)NCCN1CCOCC1
InChIKey: LUWMUQUHOKZFLN-HRNDJLQDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.53, ALogP 3.06, HBA 6, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): COCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIKey: XTCHGAWZFRJDQM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.4, ALogP 1.98, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccnc1)C(=O)Nc1cccc(Cl)c1
InChIKey: CXDFAGGCALQOEA-KPKJPENVSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.72, ALogP 3.28, HBA 3, HBD 1, PSA 65.78, QED 0.69
Compound (SMILES): c1csc(CNc2ncnc3sccc23)c1
InChIKey: FHVNZFNXRNPLKU-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 247.35, ALogP 3.36, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cccc(OCCOC(=O)c2c(-c3ccccc3)noc2C)c1
InChIKey: SAMHYHOPAYQFKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 4.19, HBA 5, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): CCCc1nc2ccccc2c(NC(=O)CN(CC)CC)c1CC.O=C(O)C(=O)O
InChIKey: LXOKGCAUYFADJG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 327.47, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): CSc1sc(C(=O)NC(=O)NCc2ccncc2)c(C)c1-c1ccon1
InChIKey: PHLDZLLOJSUGDZ-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 388.47, ALogP 3.47, HBA 7, HBD 2, PSA 97.12, QED 0.65
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1ccccc1C(=O)N1CCCCC1
InChIKey: SJYQGRHJRFYGHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.85, ALogP 3.98, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2ccccc2F)nc2ccccc2c1=O
InChIKey: VSQNBORYENFFKZ-CCEZHUSRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.4, ALogP 5, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1
InChIKey: VNLJKDIKAVYCCM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.49, ALogP 2.65, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): Cc1c(NC(=O)CN2C(=O)NC(CCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: GCNJCUUAOBHZNQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.5, ALogP 1.98, HBA 6, HBD 2, PSA 105.44, QED 0.54
Compound (SMILES): CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1
InChIKey: PNHJCROIIQEMEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.41, ALogP 1.82, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): COc1cc2c(cc1/C=C/C(=O)O)OC(C)C2
InChIKey: PHKOSLCCKOCYJP-ONEGZZNKSA-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 234.25, ALogP 2.12, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
InChIKey: VYKVZHXHVUVABA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIKey: TXMIDZVCRJIOFD-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 429.48, ALogP 3.63, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: HGILOFNKMNTKEU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 4.39, HBA 5, HBD 0, PSA 56.47, QED 0.42
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12
InChIKey: GPZLWDXHZOEMIF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): c1ccc(CN2CCC3(CC2)Nc2ccccc2S3)cc1
InChIKey: VNSVQTGIKLTTQJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.44, ALogP 4.2, HBA 3, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIKey: YERCAVAWDZGQPX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.39, ALogP 4.6, HBA 5, HBD 1, PSA 83.21, QED 0.69
Compound (SMILES): Cc1ccc(Cn2c(=O)sc3ccccc3c2=O)cc1
InChIKey: DYIXCNANUHNCAD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.35, ALogP 2.78, HBA 4, HBD 0, PSA 39.07, QED 0.73
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccs1
InChIKey: NPRCWFGQYHVWIU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 4.27, HBA 6, HBD 1, PSA 51.85, QED 0.47
Compound (SMILES): O=C(O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1
InChIKey: CHXANKCDVIKEIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.19, ALogP 2.15, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCc1ccccc1NC(=O)CCCN1C(=O)CCn2nc(-c3cn(C)c4ccccc34)cc21
InChIKey: DFJJPUPABKBNIM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.56, ALogP 4.76, HBA 5, HBD 1, PSA 72.16, QED 0.44
Compound (SMILES): OC(c1ccc(Cl)cc1)C(O)c1nc2ccccc2[nH]1
InChIKey: DOQAOBOUSKFMMD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.73, ALogP 2.98, HBA 3, HBD 3, PSA 69.14, QED 0.69
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C(=O)N2CCOCC2)CC1
InChIKey: RUYMXVCDLIYJHC-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 331.42, ALogP 1.57, HBA 3, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): CC1=CCC(C(=O)O)C(C(=O)NC2CCCCC2)C1
InChIKey: VQURAOWMDIMNCC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.35, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CCn1c(SCc2cccc(OC)c2)nnc1-c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey: GMBKQEKOVWKZMS-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 459.5, ALogP 5.47, HBA 7, HBD 0, PSA 57.76, QED 0.34
Compound (SMILES): CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2ccccc2Cl)C1
InChIKey: KDDOLAYWUDPEAL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 393.94, ALogP 3.06, HBA 4, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)Oc2ccccc2C2C[C@]3(C)CC(=O)NC3N2C(=O)c2cccc(C)c2)c1
InChIKey: XZKOEUALMWFWAJ-ROPCGAEQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.55, ALogP 4.96, HBA 4, HBD 1, PSA 75.71, QED 0.43
Compound (SMILES): CCCCNC(=O)CCCCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
InChIKey: PUHGRYOMQUIXLB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.45, ALogP 1.95, HBA 6, HBD 2, PSA 110.26, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CRCSLLUFICMUTL-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 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3n(n2)C(c2ccc(Cl)cc2)CC(=O)N3)cc1
InChIKey: CMRGKYASWFPKOB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 433.88, ALogP 2.67, HBA 7, HBD 2, PSA 115.21, QED 0.64
Compound (SMILES): O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)NCc1ccccc1
InChIKey: NLLGNEZDXKUOCK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.82, ALogP 1.95, HBA 7, HBD 1, PSA 94.7, QED 0.56
Compound (SMILES): C=C1C(=O)OC2C1CC/C(C)=C/CCC1(C)OC21
InChIKey: KTEXNACQROZXEV-WEVVVXLNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 248.32, ALogP 2.76, HBA 3, HBD 0, PSA 38.83, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CCCCC2)nc1
InChIKey: FAOARWDVAXOSHH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 4.17, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC(NC(C)=O)C(=O)NC2CCN(c3nc(C)cc(C)c3C#N)CC2)c1
InChIKey: FBATUWHIUNETKB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.58, ALogP 2.42, HBA 7, HBD 2, PSA 116.58, QED 0.6
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccccn2)CC1
InChIKey: ZIKBBCZGTZVYOB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.52, ALogP 2.31, HBA 8, HBD 1, PSA 92.69, QED 0.59