lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cn3cc(C)ccc3n2)cc1Br
InChIKey: ZNFUABFFPMZGHF-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 317.19, ALogP 4.08, HBA 3, HBD 0, PSA 26.53, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCn2ccnc2)cc1[N+](=O)[O-]
InChIKey: GVZYMFAHTPLKOQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human recombinant aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate by fluorimetric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 1.92, HBA 5, HBD 1, PSA 90.06, QED 0.5
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)o1
InChIKey: PXSZMMUKDQJRQY-UKTHLTGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.69, HBA 3, HBD 1, PSA 62.55, QED 0.67
Compound (SMILES): Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIKey: FTBLWZCIGUUPFA-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 419.5, ALogP 2.68, HBA 6, HBD 0, PSA 86.05, QED 0.74
Compound (SMILES): O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: VEBLVGTTXCIRFH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.4, ALogP 2.1, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2C)c1
InChIKey: UXSGERDZQITDMP-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 268.32, ALogP 3.16, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CCOCCCNC(=O)C1CCCN1C(=O)NC1CCCCC1
InChIKey: UPYXCWXFJPZZFY-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 325.45, ALogP 2.04, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Oc1cc(-c2ccccc2)nc2cc(-c3ccco3)nn12
InChIKey: NQYMDNZHTXEFML-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 277.28, ALogP 3.36, HBA 5, HBD 1, PSA 63.56, QED 0.61
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1ccccc1
InChIKey: FPVJOTGFDBZTCB-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  704 nM (pChEMBL 6.1519999504089355)
Descriptors: MW 407.5, ALogP 3.33, HBA 7, HBD 1, PSA 85.32, QED 0.47
Compound (SMILES): CCOc1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIKey: JAYULHAUSGCINB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.45, ALogP 4.58, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CCSc2ccccc2)ccc1Br
InChIKey: XAUJNQXMCXCIEB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.28, ALogP 4.88, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(S)=NC(C)c3ccccc3)CC2)cc1
InChIKey: KKDKQBGYJWJBAA-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 355.51, ALogP 3.86, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)C1c1ccc(Br)cc1
InChIKey: VUZMQDYNFPBTFX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.11, ALogP 4.7, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccnc1
InChIKey: RXHLVGGITZONEK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 316.34, ALogP 2.43, HBA 5, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CCl)n2)cc1
InChIKey: WNMJRAUNFFYVKN-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 265.7, ALogP 1.94, HBA 6, HBD 2, PSA 85.95, QED 0.82
Compound (SMILES): Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21
InChIKey: YWTRGAAMRFWJOR-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 308.41, ALogP 3.75, HBA 5, HBD 0, PSA 35.64, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1cccs1
InChIKey: GDPNFDAGTJPVRG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.42, ALogP 3.53, HBA 6, HBD 1, PSA 85.34, QED 0.85
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3ccco3)cc2)cc1OC
InChIKey: KOCIDWRLBKEZHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.4, ALogP 3.8, HBA 7, HBD 1, PSA 91.41, QED 0.54
Compound (SMILES): Cc1ccc(C(c2cccc(Br)c2)c2c(C)[nH]c3ccccc23)s1
InChIKey: SHXUEMZQYBNTBF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.35, ALogP 6.79, HBA 1, HBD 1, PSA 15.79, QED 0.39
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)NCc3ccco3)cn(C3CCCCC3)c(=O)c21
InChIKey: ZXDAJGAUBPUVCD-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 403.48, ALogP 4.52, HBA 5, HBD 1, PSA 69.17, QED 0.54
Compound (SMILES): Cc1ccc(-c2nnc(Oc3cccc(C)c3)c3ccccc23)cc1
InChIKey: PJHTVPXMJKSJMV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 5.71, HBA 3, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): O=S(=O)(NC1CCCCC1N1CCOCC1)c1ccc(Cl)cc1
InChIKey: AYQCZQKMGKDZPS-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify agonists of the Transient Receptor Potential Channels 3 and 2 (TRPML3 and TRPML2). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1448, AID1525, AID1526, AID1562, AID1682, AID1809] Panel member name: TRPML3 Dose Response
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 358.89, ALogP 2.26, HBA 4, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1c(N=Nc2ccc(O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: DCCUAOUTZOLKIT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  19830 nM (pChEMBL 4.703000068664551)
Descriptors: MW 308.34, ALogP 3.61, HBA 6, HBD 1, PSA 71.88, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)ncc3ccc(F)cc23)cc1
InChIKey: MARAMZAUIOXFDZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 1834 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.35, ALogP 5.62, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2C#N)s1
InChIKey: UNGJZOCYGUVQOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 487.61, ALogP 5.44, HBA 8, HBD 1, PSA 100.79, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1
InChIKey: LZDXZPOBLINBEO-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 308.37, ALogP 3.91, HBA 5, HBD 1, PSA 67.6, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)cc1
InChIKey: HXLYPVMHUONASP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.44, ALogP 1.5, HBA 8, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3ccccc3nc2N2CCC(C)CC2)cc1
InChIKey: ZFJFHRNBWVLHDQ-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 422.55, ALogP 4.61, HBA 6, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccoc2C)c1
InChIKey: OUDCDZONTZOKPH-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 448.5, ALogP 4.6, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(OC)c2)c2nc(CC)c(C#N)c(=O)n12
InChIKey: PXLFFMUIDMSQQS-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 367.37, ALogP 1.5, HBA 9, HBD 0, PSA 111.51, QED 0.63
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DOJUWAWLBGUOGH-IQGXZWDMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 606.7, ALogP 4.87, HBA 6, HBD 0, PSA 84.74, QED 0.28
Compound (SMILES): CC(=O)Nc1nc2ccc(C(=O)NCCOC(=O)C3CCCCC3)cc2s1
InChIKey: UVDNNHHBUQKGKL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 389.48, ALogP 3.11, HBA 6, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(O)n[nH]2)c1
InChIKey: RLSSLPUZGLOKKF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 205.17, ALogP 1.69, HBA 4, HBD 2, PSA 92.05, QED 0.58
Compound (SMILES): COC(=O)C1(C)Nc2ccccc2C(=O)N1c1ccccc1C
InChIKey: FRZAADRGBQOEKU-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 310.35, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): O=S(=O)(NCC(c1cccs1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1
InChIKey: LOQOQAWLLIGHNF-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 425.53, ALogP 3.38, HBA 5, HBD 1, PSA 80.31, QED 0.63
Compound (SMILES): Cc1nn(C(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: DFLBDKXABCIISX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.85, ALogP 4.99, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1
InChIKey: SSOAYCXKDARGSX-JLHYYAGUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 335.34, ALogP 4.22, HBA 5, HBD 1, PSA 64.11, QED 0.54
Compound (SMILES): CCCOCC1CC(CCc2n[nH]c(S)n2)C(=O)O1
InChIKey: DLOKVDZZFTXQGI-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 1.38, HBA 6, HBD 2, PSA 77.1, QED 0.45
Compound (SMILES): CCCCc1c(O)nc(SCC(=O)NCC2CCCO2)nc1O
InChIKey: JGAQJTHBEHSTRO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.43, ALogP 1.62, HBA 7, HBD 3, PSA 104.57, QED 0.49
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3C(C)(C)C)N(Cc3ccco3)CC3CCCO3)c(O)nc12
InChIKey: QVZRUPJSPOMTTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.58, ALogP 4.35, HBA 9, HBD 1, PSA 102.33, QED 0.42
Compound (SMILES): COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1
InChIKey: MPYWRQURLVGNED-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 427.46, ALogP 3.75, HBA 7, HBD 2, PSA 108.2, QED 0.43
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: XIGKSTOGNSHTNH-NTCAYCPXSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4693 nM (pChEMBL 5.329999923706055)
Descriptors: MW 465.56, ALogP 4.3, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CC(C)(C)OC4)cc1
InChIKey: LORRFEOYRBXOOC-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 341.44, ALogP 3, HBA 6, HBD 1, PSA 70.14, QED 0.69
Compound (SMILES): N#Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21
InChIKey: PFISXEUJKKCMPA-MDZDMXLPSA-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 303.32, ALogP 3.81, HBA 4, HBD 0, PSA 71.86, QED 0.54
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)C1C(c1ccccc1)C(C#N)C#N
InChIKey: ZIGSJELRQGYINN-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.4, ALogP 3.47, HBA 4, HBD 0, PSA 80.25, QED 0.83
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)c(C)c1
InChIKey: IOMHPWARNGMULS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 604.66, ALogP 4.43, HBA 8, HBD 2, PSA 120.66, QED 0.27
Compound (SMILES): O=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1
InChIKey: CVIFNYRJFKKFCG-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 403.44, ALogP 1.57, HBA 6, HBD 2, PSA 119.8, QED 0.22
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(C)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: ARWOJGWOXVZPKL-DQGPIALTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.58, ALogP 3.29, HBA 5, HBD 0, PSA 71.85, QED 0.52
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIKey: ZZSDOSQRNQXQJJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.25, ALogP 3.33, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cc(C)ccc3C)c(C)o2)c1
InChIKey: AYBYWWWQCRFLLC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.51, ALogP 3.83, HBA 6, HBD 1, PSA 98.5, QED 0.61
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-PWOFSUAHSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C1=COCCO1
InChIKey: UVYPUCXOLBJKDU-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 316.31, ALogP 2.09, HBA 5, HBD 2, PSA 89.65, QED 0.85
Compound (SMILES): CSc1ccc(CNc2ccccc2)cc1
InChIKey: NAHINYKYEWBCMA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 229.35, ALogP 4.02, HBA 2, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): COc1cc(N=C(S)NCCCO)c(OC)cc1Cl
InChIKey: XBHHKASWNNGHHY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.8, ALogP 2.25, HBA 4, HBD 3, PSA 63.08, QED 0.33
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1
InChIKey: PPAWWNLXCKGWES-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 333.82, ALogP 3.53, HBA 6, HBD 2, PSA 85.95, QED 0.89
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(c3ccccn3)CC2)s1
InChIKey: GHDGXMGPBVHXCH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.5, ALogP 2.12, HBA 7, HBD 1, PSA 91.32, QED 0.82
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)C[N+]2(C)CCCCC2)C1.[I-]
InChIKey: BHKGJQJSQKYDFF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.52, ALogP 3.46, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WICYGIZRSNWVJD-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PUBCHEM_BIOASSAY: SAR analysis of GM-Tri-DAP induced IL-8 secretion in MCF-7/NOD1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2245, AID2504]
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 307.76, ALogP 2.51, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): O=C(COc1ccc(CO)cc1Cl)Nc1ccc(F)cc1
InChIKey: GCKSUKDFZLOFMQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.72, ALogP 2.99, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1
InChIKey: BJHKYFFVKNFAFN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.5, ALogP 4.11, HBA 8, HBD 0, PSA 70.76, QED 0.61
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: QRIRSUKRGULSJG-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 370.41, ALogP 5.27, HBA 4, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): O=C(CNCC1CCCO1)Nc1ccccc1N1CCOCC1.O=C(O)C(=O)O
InChIKey: GWDSBIBDKXSNGW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 319.41, ALogP 1.23, HBA 5, HBD 2, PSA 62.83, QED 0.83
Compound (SMILES): Cc1cc(C)c2[nH]c(O)c(N=NC(S)=NCC3CCCO3)c2c1
InChIKey: VEYUZMYYQFYGQK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.43, ALogP 4.04, HBA 4, HBD 3, PSA 82.33, QED 0.34
Compound (SMILES): CNc1nc(OC)nc(N2CCOCC2)n1
InChIKey: QPAQBUPBMYEQDS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 225.25, ALogP -0.24, HBA 7, HBD 1, PSA 72.4, QED 0.76
Compound (SMILES): N#Cc1cccc(-c2nccc(NCc3cccnc3)n2)c1
InChIKey: MYLSXSXFQSHOJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
InChIKey: AIZFEOPQVZBNGH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 3.42, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C)oc2c(CN2CCCCC2)c1O
InChIKey: UUVRVBKHTIGLKP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 5.21, HBA 6, HBD 1, PSA 71.5, QED 0.46
Compound (SMILES): O=C(C1CC1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIKey: VSJSDYUONJBFKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.26, ALogP 2.04, HBA 3, HBD 1, PSA 52.9, QED 0.8
Compound (SMILES): Cc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccc(C)o4)ccc32)c1
InChIKey: KOYIGAWWNLOQKY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 5.45, HBA 3, HBD 1, PSA 47.17, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(C)=O)n2)cc1
InChIKey: JJLAKTMPIXYTPI-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 37778 nM (pChEMBL 4.420000076293945)
Descriptors: MW 381.44, ALogP 3.18, HBA 8, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CCOC(=O)c1[nH]cc(-c2ccccc2)c1N1CCOCC1
InChIKey: DGXRPHUJCIQPAT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.36, ALogP 2.7, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(=O)OCC
InChIKey: YABPNDAGHIZIPX-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 317.73, ALogP 2.12, HBA 6, HBD 1, PSA 94.84, QED 0.64
Compound (SMILES): c1cncc(-c2nc(NCCCN3CCOCC3)c3c4c(sc3n2)CCC4)c1
InChIKey: ULZHKRNCZPNKDI-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 395.53, ALogP 3.38, HBA 7, HBD 1, PSA 63.17, QED 0.65
Compound (SMILES): Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
InChIKey: LVTFSVIRYMXRSR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.32, ALogP 4.48, HBA 3, HBD 0, PSA 27.96, QED 0.73
Compound (SMILES): O=C(O)c1cnc(S)n1-c1ccc(F)cc1
InChIKey: UKSLCIJKCIRDMD-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 238.24, ALogP 2, HBA 4, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1
InChIKey: HBWLLEVYKCLFRX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.59, ALogP 4.45, HBA 6, HBD 1, PSA 92.26, QED 0.57
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3nc4ccccc4nc3C)C2)cc1OC
InChIKey: SXIWPXVEWOYLHT-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 405.5, ALogP 4.05, HBA 6, HBD 0, PSA 64.55, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(N)c(C#N)c(-c3cccnc3)c2C)cc1
InChIKey: FKQVHBCDNBNNCV-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 316.36, ALogP 3.58, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)c2nc[nH]n2)c1
InChIKey: MYAFXPWGZXQJAN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.22, ALogP 1.07, HBA 4, HBD 2, PSA 79.9, QED 0.81
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ZJFBPJSXAFSLRX-XYOKQWHBSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7382 nM (pChEMBL 5.130000114440918)
Descriptors: MW 337.76, ALogP 2.7, HBA 5, HBD 1, PSA 105.26, QED 0.26
Compound (SMILES): CC(C)c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)no1
InChIKey: CEIKFHYVNNFDLI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.5, ALogP 4.35, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c2ccccn2c1C(=O)c1ccc2c(c1)OCO2
InChIKey: JRRIFPRZBKHWGU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.94, ALogP 5.93, HBA 7, HBD 1, PSA 78.85, QED 0.33
Compound (SMILES): CCCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21
InChIKey: RVSAUPLDSACASK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 3.72, HBA 6, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)C2=CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: MAKXURKKTRSVLP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.5, ALogP 2.64, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): c1ccc(N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1
InChIKey: HBHHOFOOVLKNGC-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 330.39, ALogP 3.7, HBA 5, HBD 0, PSA 45.4, QED 0.56
Compound (SMILES): CC(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
InChIKey: YKGBCXHAMZKLCI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 1.66, HBA 9, HBD 1, PSA 92.71, QED 0.69
Compound (SMILES): O=C(Nc1nncs1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: LXXXUNMQRTUNCZ-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 366.45, ALogP 2.65, HBA 7, HBD 2, PSA 101.05, QED 0.72
Compound (SMILES): CCC(=O)c1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIKey: YIGMVHQWYSYFGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 3.07, HBA 5, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(c1)S(=O)(=O)C(c1ccccc1)=C2N
InChIKey: FQSSLTJMEOYBMA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 317.37, ALogP 2.28, HBA 5, HBD 1, PSA 78.62, QED 0.94
Compound (SMILES): CCc1c(C)c2ccc(O)c(CN3CCN(c4ccccc4)CC3)c2oc1=O
InChIKey: ILRLPVNKGNGZFX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.47, ALogP 3.69, HBA 5, HBD 1, PSA 56.92, QED 0.7
Compound (SMILES): CCOC(=O)Cc1cc(O)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: QLKJMKYRRDKOML-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 2.52, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): CC(C)c1ccc(NC(S)=Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: FINONAGZTLGGST-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.43, ALogP 4.42, HBA 3, HBD 4, PSA 73.3, QED 0.33