lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)c2c(O)cc(-c3ccc(OC)cc3)oc2=O)cc1
InChIKey: FAKUNIMZCUJRSW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.34, ALogP 3.26, HBA 6, HBD 1, PSA 85.97, QED 0.71
Compound (SMILES): Cc1csc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
InChIKey: LUAHTXCRZXZRAL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1970, 1795, 1969, 1379, 1770 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 321.41, ALogP 4.87, HBA 5, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)c1ccncc1
InChIKey: WYZOSXUVQCGNHO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 252.32, ALogP 2.98, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): CCc1ccc(CNC(=O)c2sc3nc[nH]c(=O)c3c2C)cc1
InChIKey: RLQVSWYBNOMHRN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 2.79, HBA 4, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccn2)ccc1C
InChIKey: GFDIHVUILJTFLA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.44, ALogP 2.67, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)o1
InChIKey: UPSDLOXUVBWLJL-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 302.36, ALogP 2.96, HBA 6, HBD 0, PSA 65.22, QED 0.64
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccco3)nc2C)cs1
InChIKey: ZVDYTMSIBHJYLK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.52, ALogP 5.56, HBA 8, HBD 2, PSA 89.28, QED 0.4
Compound (SMILES): O=C(Oc1c(Cl)cc(Cl)c2ccccc12)N1CCCC1
InChIKey: MKAHTXIJUOTMMK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.18, ALogP 4.74, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CC(=O)N(Cc1cccnc1)Cc1cc2ccc(C)cc2nc1O
InChIKey: PVQHEHCPGUTIPM-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 321.38, ALogP 3.19, HBA 4, HBD 1, PSA 66.32, QED 0.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: DVNWALIELXITSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 481.55, ALogP 3, HBA 5, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(O)cc2)on1
InChIKey: CHVMLZJRWUGZTQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 2, PSA 75.36, QED 0.75
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CCc1ccccc1
InChIKey: WJDQWKPCOFPVIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.43, ALogP 4.45, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCS(=O)(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: ICPUTKMFUYCSFP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.39, ALogP 2.32, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): O=C(NNc1cc(Cl)cc(Cl)c1)c1cccs1
InChIKey: YBWAODOCZHFPFL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.17, ALogP 3.81, HBA 3, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): ClCc1nnc(-c2ccccc2)o1
InChIKey: AGLNTFQAHIRTFA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 194.62, ALogP 2.48, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CCOC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(C)=O
InChIKey: RWEZKARWHNFJDZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 405.29, ALogP 3.65, HBA 4, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3cc4ccc(C)cc4nc3s2)c1
InChIKey: DGQIEHGFGKICLR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.45, ALogP 5.03, HBA 5, HBD 1, PSA 60.45, QED 0.54
Compound (SMILES): O=C(OCC1CC(c2ccccn2)=NO1)c1ccc(Br)cc1
InChIKey: PFMFMPNTPFQDIG-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 361.19, ALogP 3.19, HBA 5, HBD 0, PSA 60.78, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)nc1
InChIKey: RQPFYHQIEVITPC-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 207.23, ALogP 1.98, HBA 4, HBD 0, PSA 59.27, QED 0.55
Compound (SMILES): COc1ccc(CCC(=O)NC(C)c2ccccc2)cc1OC
InChIKey: ISQGFCBAQDFMFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 3.51, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1
InChIKey: VFNXSJUKOKSDGL-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 341.37, ALogP 1.22, HBA 7, HBD 1, PSA 85.15, QED 0.76
Compound (SMILES): Oc1c2nc3ccc(F)cc3c-2ncn1CCN1CCN(Cc2ccccc2)CC1
InChIKey: VKTCDNGJVRPADW-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 405.48, ALogP 3.2, HBA 6, HBD 1, PSA 57.42, QED 0.55
Compound (SMILES): O=C(COc1ccccc1O)Nc1ccc(Cl)cc1
InChIKey: XSEGLNIMXXCCEY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.71, ALogP 3.06, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: VXIMLLVXINFCQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.48, ALogP 4.67, HBA 7, HBD 1, PSA 99.29, QED 0.26
Compound (SMILES): N=C(NCCc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: NHGOTAUSRQQSPH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 1.73, HBA 3, HBD 3, PSA 82.05, QED 0.58
Compound (SMILES): CCOC(=O)CSc1n[nH]c(NC(=O)c2ccc(F)cc2)n1
InChIKey: XSOYOULBWYMABG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  4359.1 nM (pChEMBL 5.361000061035156)
Descriptors: MW 324.34, ALogP 1.85, HBA 6, HBD 2, PSA 96.97, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)no1
InChIKey: JGFHGPJNFQSULA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.32, ALogP 2.57, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): CC(C)C1COc2cc3oc(=O)ccc3cc2O1
InChIKey: IZXSTWMUJGTAMI-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 246.26, ALogP 2.59, HBA 4, HBD 0, PSA 48.67, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: ZEMBNQZPLZFWSA-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 261.71, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(c1cccn2c(=O)c3cc4ccccc4cc3nc12)N1CCN(c2ccccc2)CC1
InChIKey: TYBHWICPGMNIQM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.5, ALogP 3.96, HBA 5, HBD 0, PSA 57.92, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCC2CCCO2)s1
InChIKey: RYFJKLYMWZUTDQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.51, ALogP 2.19, HBA 8, HBD 2, PSA 102.44, QED 0.51
Compound (SMILES): COC(=O)C1=CN(CCCN2CCCC2=O)C=C(C(=O)OC)C1c1cccs1
InChIKey: AVBKNJVCVKDZGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.49, ALogP 2.27, HBA 7, HBD 0, PSA 76.15, QED 0.65
Compound (SMILES): O=C(CN1CCCCC1)Nc1nc(-c2ccccc2)cs1
InChIKey: PDVKKPPJQYQTPP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.42, ALogP 3.23, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccon2)cc1
InChIKey: YZONZISUBDEPQY-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 217.23, ALogP 2.63, HBA 3, HBD 2, PSA 67.16, QED 0.81
Compound (SMILES): CCOc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: VEZUSVWVGQVDLE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.81, ALogP 3.53, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CCCCNCC(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIKey: RVZICNTXFSPAHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.44, ALogP 2.87, HBA 5, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CC1
InChIKey: WHIXWPFMBRCMCI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.11, ALogP 3.58, HBA 9, HBD 1, PSA 113.84, QED 0.35
Compound (SMILES): CCC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(=O)CC)cc3)n2)cc1
InChIKey: PVYJTBJSXOHOSW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.5, ALogP 4.88, HBA 8, HBD 4, PSA 151.18, QED 0.26
Compound (SMILES): Cl.NCc1ccc2[nH]c(O)nc2c1
InChIKey: NQLRPHFCKRGDGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 163.18, ALogP 0.73, HBA 3, HBD 3, PSA 74.93, QED 0.58
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccccc3)n2)cc1
InChIKey: WJUBJZHMRWXSHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.28, ALogP 3.59, HBA 5, HBD 2, PSA 86.52, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(c3cc(OC)ccc3OC)c3nnnn3CC3CCCO3)CC2)cc1.Cl
InChIKey: NPVRQCLOISIMCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.6, ALogP 2.79, HBA 10, HBD 0, PSA 87, QED 0.45
Compound (SMILES): CSc1nc(NCc2ccco2)c2ccccc2n1
InChIKey: CIGMTZDJSAFWMN-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 271.35, ALogP 3.56, HBA 5, HBD 1, PSA 50.95, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1-c1ccccc1
InChIKey: RQEUPQIKUCZLRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.55, ALogP 5.05, HBA 6, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCCCC(=O)Nc1nc2ccc3nc(C)sc3c2s1
InChIKey: SXXNXMRAFXOIPO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.43, ALogP 4.34, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccnc1
InChIKey: LDTUCIOTTPQKIW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.3, ALogP 1.71, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CC(C)NC(=O)CSc1c2c(nc3ccccc13)CCCC2
InChIKey: XIYGDCMVWJXYKK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.45, ALogP 3.73, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc([N+](=O)[O-])o1
InChIKey: DBSXHMSKBNARHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.64, ALogP 3.09, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIKey: VCRFPPOEODAFOW-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 411.44, ALogP 4.56, HBA 6, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): Cc1cccc(N=C(S)N(C)Cc2cn(C)c3ccccc23)c1
InChIKey: FAZQXBWAGRFSFP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.47, ALogP 4.54, HBA 2, HBD 1, PSA 20.53, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1
InChIKey: YIUISIOBTIMXEL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.69, ALogP 3.48, HBA 4, HBD 1, PSA 68.26, QED 0.8
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)CC1
InChIKey: LZZFTATUJJQOIF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): COc1ccc(C2CC(c3ccc(F)cc3)=NN2c2ccccc2)cc1OC
InChIKey: GEMARUXNGYWZLQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.43, ALogP 5.2, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CC1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O
InChIKey: UBQCIXIHGHGDPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.57, ALogP 4.83, HBA 4, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1C1CCCCC1)Nc1ccccc1
InChIKey: LXZXEBNDEQGEPY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.52, ALogP 4.58, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1O
InChIKey: LCMASBMIPGOXBS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.27, ALogP 2.37, HBA 5, HBD 2, PSA 71.03, QED 0.79
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccccc1C#N
InChIKey: RWALYQUGFMKEEP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.33, ALogP 2.37, HBA 4, HBD 1, PSA 79.19, QED 0.94
Compound (SMILES): CCN(C(S)=Nc1cccc(C)c1)c1ccccc1
InChIKey: UPYDDLPEYIETGF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.4, ALogP 4.44, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: CGJKOWLPAZYPHW-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 = 10046.9 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.18, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1
InChIKey: HQNWKVIKSIAXIJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.37, ALogP 3.32, HBA 6, HBD 2, PSA 102.69, QED 0.72
Compound (SMILES): CN(C)CCNCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: DWYYTQVKHJVDEB-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 298.43, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)NN=C(S)Nc2ccccc2)c(C)c1
InChIKey: YBYGSEYJJXBVHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.48, ALogP 3.45, HBA 3, HBD 4, PSA 82.59, QED 0.27
Compound (SMILES): COc1cccc(OCCNc2cc(N3CCOCC3)ccc2[N+](=O)[O-])c1
InChIKey: RSMIAYBJEBVZMI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.41, ALogP 2.93, HBA 7, HBD 1, PSA 86.1, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: FKUMGPNVEMFJTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.47, ALogP 3.79, HBA 7, HBD 1, PSA 95.86, QED 0.42
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: JFTQXSVFUSVMTD-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.39, ALogP 4.27, HBA 3, HBD 2, PSA 46.51, QED 0.43
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1
InChIKey: ZNJPXMPDCCKPAW-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 394.43, ALogP 5.91, HBA 4, HBD 1, PSA 64.36, QED 0.41
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.O=CO
InChIKey: DOTHBEIKIACBPD-CCMKKZJMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.56, ALogP 0.83, HBA 6, HBD 3, PSA 116.84, QED 0.5
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1
InChIKey: UVZDOOKBSIJTAO-OQKWZONESA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 546.59, ALogP 4.45, HBA 9, HBD 1, PSA 123.42, QED 0.25
Compound (SMILES): CCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIKey: JOOPLGZJTPGQQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.99, ALogP 6.35, HBA 6, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): COC(=O)c1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1O
InChIKey: JMFLNNAYTMRAFM-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 374.46, ALogP 3.27, HBA 6, HBD 2, PSA 88.52, QED 0.62
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)nc1n2CCOC1)c1ccccc1
InChIKey: CYIQLKNBMFUIDO-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 335.41, ALogP 3.1, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1cccc(CN2C(=O)C3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1
InChIKey: ZWJXLRSMROYALF-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.56, ALogP 4.79, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: KCAXKKFYABLRDV-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.62, ALogP 3.88, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): C=CCn1c(SCC(=O)N2CCOCC2)nc(O)cc1=O
InChIKey: RRJRZNBMCNVTFL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 311.36, ALogP 0.09, HBA 7, HBD 1, PSA 84.66, QED 0.47
Compound (SMILES): N#C/C(=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1)C(=O)NCc1ccco1
InChIKey: LQVPRWRQEABLGC-YBFXNURJSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.41, ALogP 3.78, HBA 5, HBD 2, PSA 112.56, QED 0.44
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: TWROOZVIBXTAEX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.37, ALogP 3.01, HBA 4, HBD 1, PSA 79.62, QED 0.71
Compound (SMILES): Cc1cc2c(c(=O)n1C)C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HIRSGRKIBRGGJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.35, ALogP 2.11, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): CCOC(=O)Cc1csc(SCc2nc(O)c3c4c(sc3n2)CCC4)n1
InChIKey: DEVOXEAJVSWVED-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 407.54, ALogP 3.74, HBA 9, HBD 1, PSA 85.2, QED 0.49
Compound (SMILES): COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN4CCCCC4)c32)cc1.Cl
InChIKey: JEBJJTQGDRPFNX-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 395.46, ALogP 4.55, HBA 6, HBD 1, PSA 80.77, QED 0.51
Compound (SMILES): O=C(O)C(Cc1c[nH]nn1)=NO
InChIKey: PMFKQZGFOMVNMB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 170.13, ALogP -0.74, HBA 5, HBD 3, PSA 111.46, QED 0.31
Compound (SMILES): CC(=O)Nc1nnc(-c2c(-c3c(Cl)cccc3Cl)noc2C)o1
InChIKey: UYBXYWVIPZWHPK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.17, ALogP 3.97, HBA 6, HBD 1, PSA 94.05, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)CC1
InChIKey: KBHBWVUEBAMZFE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.47, ALogP 2.55, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)CC2
InChIKey: VUEXLOUGBAEPOY-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 364.45, ALogP 4, HBA 3, HBD 1, PSA 54.56, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(CC(=O)Nc3ccc(C(C)C)cc3)c2N)c1
InChIKey: GXTAJAGTTVCVCL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 438.49, ALogP 2.89, HBA 8, HBD 3, PSA 133.39, QED 0.49
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCn1ccnc1
InChIKey: MTYXGYZCWNNXTK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.57, ALogP 5.58, HBA 7, HBD 1, PSA 77.56, QED 0.31
Compound (SMILES): COC(=O)CCC(C)C1CCC2C3C(O)C[C@@H]4CC(O)CC[C@@]4(C)C3CC(O)[C@]12C
InChIKey: DLYVTEULDNMQAR-LCIUIRBFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.61, ALogP 3.54, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIKey: BNEHJINPKPICDH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 436.92, ALogP 2.5, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1
InChIKey: UIICAWPUTNYKGD-MDWZMJQESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.34, ALogP 2.56, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccc(C(=O)O)cc1)C2
InChIKey: HZGDHNXNNRQPSZ-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 325.32, ALogP 2.41, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccco3)nc2n(C)c1=O
InChIKey: WZXLTFXMRAZJEO-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 448.43, ALogP 3.6, HBA 8, HBD 0, PSA 82.92, QED 0.35
Compound (SMILES): COc1cccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)c1
InChIKey: BNTJQRSXUQISRJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.41, ALogP 4.54, HBA 7, HBD 0, PSA 70.27, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCOC)cc1C
InChIKey: OHBWMWGCKZAOEC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.35, ALogP 1.32, HBA 4, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c1C(c1cccnc1)C(C#N)=C(N)O2
InChIKey: KKZQRBZELQKYJB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6104 nM (pChEMBL 5.210000038146973)
Descriptors: MW 295.35, ALogP 1.99, HBA 6, HBD 1, PSA 89.75, QED 0.93