lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1
InChIKey: NLXZYSODFOAMSB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.32, ALogP 3.74, HBA 6, HBD 1, PSA 90.39, QED 0.61
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C
InChIKey: GAWFIFAVYXSISC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 315.42, ALogP 3.23, HBA 4, HBD 1, PSA 56.15, QED 0.85
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: VTBZFOHHWKFOOG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 527.62, ALogP 6.21, HBA 7, HBD 0, PSA 70.37, QED 0.25
Compound (SMILES): COCCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: GZMNHHGTFSSBIU-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 368.46, ALogP 3.41, HBA 6, HBD 0, PSA 61.19, QED 0.26
Compound (SMILES): CCOc1ccc2nc(NN=C3C(=O)NC(=O)NC3=O)sc2c1
InChIKey: REURWMFXRJELBS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.33, ALogP 0.83, HBA 8, HBD 3, PSA 121.78, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(O)cc2)cc1
InChIKey: ZDNKLGLNKXAZKT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.4, ALogP 3.35, HBA 5, HBD 2, PSA 95.52, QED 0.68
Compound (SMILES): CN(C)c1c(-c2ccccc2)cc(-c2ccccc2)nc1O
InChIKey: ASVMZPXNVUVRKG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.37, ALogP 4.19, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): COc1ccc(COCC(O)CN2CCOCC2)cc1OC.Cl
InChIKey: DKCQQXUVSHIZAD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 0.91, HBA 6, HBD 1, PSA 60.39, QED 0.77
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCn1c(=O)oc2ccccc21
InChIKey: YCLHOOVCNFENHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.35, ALogP 2.64, HBA 4, HBD 0, PSA 55.45, QED 0.73
Compound (SMILES): O=C(O)Cc1csc(NC(=O)c2ccco2)n1
InChIKey: ZTHFOWBWUKAYJQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.25, ALogP 1.62, HBA 5, HBD 2, PSA 92.43, QED 0.86
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: AKFKIPMXHJOUBH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.9, ALogP 3.54, HBA 2, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): COc1cccc(NC(=O)c2ocnc2C)c1
InChIKey: QTGKCBIDMGMDID-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.24, ALogP 2.24, HBA 4, HBD 1, PSA 64.36, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3C)CC2)cc1
InChIKey: JQUDHZUCEUDTAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.54, ALogP 2.74, HBA 4, HBD 0, PSA 66.92, QED 0.65
Compound (SMILES): Cc1cc(Oc2ccc(Cl)cc2)nc(SCC(=O)c2ccccc2)n1
InChIKey: KFZWWEXVDZOWCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.86, ALogP 5.21, HBA 5, HBD 0, PSA 52.08, QED 0.34
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)NCCCN3CCCC3=O)ccc12
InChIKey: FSYXZHUGEWQNIA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 386.45, ALogP 2.17, HBA 5, HBD 1, PSA 88.85, QED 0.55
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CC=C(c2ccccc2)CC1
InChIKey: QWCOZHJJPXMKTQ-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 468.6, ALogP 3.41, HBA 6, HBD 0, PSA 83.47, QED 0.59
Compound (SMILES): CN1C2CCC1/C(=C\c1ccccc1Cl)C(=O)/C2=C\c1ccccc1Cl
InChIKey: BPSIHESMRAEMQU-RFTYBOQRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.31, ALogP 5.51, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccc(Oc2cc(C)nc(Cl)n2)nn1
InChIKey: CCHBVOMZVOGDAS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.66, ALogP 2.03, HBA 6, HBD 0, PSA 70.02, QED 0.78
Compound (SMILES): COCCCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: BCIZETJKTTVNSM-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 374.46, ALogP 2.82, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: CWKITVJPJWEDMZ-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 406.42, ALogP 1.45, HBA 8, HBD 1, PSA 123.86, QED 0.79
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1
InChIKey: IZOBYAFWYHXWLU-NTEUORMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.4, ALogP 4.22, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CC1CN(C)C(C)(C)CC1(O)c1ccccc1.Cl
InChIKey: OLHLDVQCGJIQTI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.35, ALogP 2.62, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1
InChIKey: OBJZMXWOWNKCCO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 339.42, ALogP 3.09, HBA 5, HBD 1, PSA 68.01, QED 0.67
Compound (SMILES): CC(C)(O)C1Cc2cc(/C=C/C(=O)O)c(O)cc2O1
InChIKey: JHVOYMJGCHKJNF-ONEGZZNKSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 264.28, ALogP 1.56, HBA 4, HBD 3, PSA 86.99, QED 0.72
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CSc1ccccc1
InChIKey: MFNQRHAVIDJQTN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.83, ALogP 4.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1cccc(=O)c2c(C)n(Cc3ccccc3)c(C)c12
InChIKey: ZAKGUTRIBHLYLU-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 307.39, ALogP 4.07, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=C(c1ccccc1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: MIAQHCIVHCUFLF-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 388.85, ALogP 4.15, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): Cl.Fc1ccc(C(c2nnnn2C2CCCCC2)N2CCCC2)cc1
InChIKey: HFIJLLJUTWHSLH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 329.42, ALogP 3.5, HBA 5, HBD 0, PSA 46.84, QED 0.86
Compound (SMILES): CC(NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: NHJYQKGRAJXZSA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.35, ALogP 2.69, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccc(OCCNS(C)(=O)=O)cc1
InChIKey: DTCYCBYHMBYXDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP 1.86, HBA 5, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3cccc4ccccc34)cc2)CC1
InChIKey: RQGQUHRIPCCYSP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1357 nM (pChEMBL 5.869999885559082)
Descriptors: MW 359.47, ALogP 4.12, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1ccc2cc(C3NC(=O)c4ccccc4N3)c(Cl)nc2c1
InChIKey: AGRFNGDRUODCAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.78, ALogP 3.75, HBA 4, HBD 2, PSA 63.25, QED 0.7
Compound (SMILES): CN1CCN(c2nc(Cl)ncc2F)CC1
InChIKey: ZJNIGBKSMFMPMN-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 230.67, ALogP 1.02, HBA 4, HBD 0, PSA 32.26, QED 0.67
Compound (SMILES): Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2
InChIKey: PAPFJDBPMCTZRF-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 286.4, ALogP 2.79, HBA 3, HBD 2, PSA 55.12, QED 0.91
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NCc3cc(C(C)C)no3)no2)cc(C)c1Cl
InChIKey: HSQNKCTXNXJGKS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.87, ALogP 4.57, HBA 6, HBD 1, PSA 90.39, QED 0.62
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(OC)cc2)c(OCC)cc1N=C(S)NC
InChIKey: FJDVCTOVNLDDGV-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 403.5, ALogP 3.88, HBA 5, HBD 3, PSA 81.18, QED 0.35
Compound (SMILES): Nc1nnc(CC(=O)Nc2ccccc2)s1
InChIKey: PGRVVBJDGAQJBU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.28, ALogP 1.3, HBA 5, HBD 2, PSA 80.9, QED 0.84
Compound (SMILES): CCCn1c2ccccc2c2nnc(SCc3[nH]c(O)nc3C(=O)CCCCC(=O)OCC)nc21
InChIKey: BRMZSYVDBJDZBU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 496.59, ALogP 4.42, HBA 10, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: DZNRQXRJJFIJPC-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 505.55, ALogP 0.29, HBA 8, HBD 2, PSA 132.5, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)CC1CC2CCC1C2
InChIKey: BOYZVVONRGESGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.83, ALogP 3.96, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)CSc4nccc(O)n4)cc3)sc2c1
InChIKey: PLPBTNKDMPMZSQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.51, ALogP 4.5, HBA 7, HBD 2, PSA 88, QED 0.37
Compound (SMILES): CCCCc1nc(C#N)c(C#N)[nH]1
InChIKey: OUWKJJQNRUVCPN-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 174.21, ALogP 1.5, HBA 3, HBD 1, PSA 76.26, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)cc1
InChIKey: XHGBZSUBVIBCQZ-INIZCTEOSA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.51, ALogP 3.16, HBA 6, HBD 3, PSA 122.41, QED 0.55
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2C)n1
InChIKey: FFNPQBSHLDRVKG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.5, ALogP 2.23, HBA 9, HBD 1, PSA 99, QED 0.55
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(CC(=O)NCc3ccccc3Cl)cnc21
InChIKey: SEDLXLQNUWUZNN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.84, ALogP 2.32, HBA 6, HBD 1, PSA 81.81, QED 0.76
Compound (SMILES): Cc1ccc2oc(=O)c(/C=C(\O)c3sc(C)nc3C)nc2c1
InChIKey: UIBLFRHVYFRGFW-QPEQYQDCSA-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 314.37, ALogP 3.63, HBA 6, HBD 1, PSA 76.22, QED 0.73
Compound (SMILES): CCC(C)NC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O
InChIKey: WUGOIJCZAFDAFF-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 379.48, ALogP 1.8, HBA 5, HBD 1, PSA 88.48, QED 0.83
Compound (SMILES): COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2cccs2)cc1
InChIKey: SZAKCHJXHTZENT-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 374.44, ALogP 3.19, HBA 6, HBD 0, PSA 76.57, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1
InChIKey: IYAKTUUZTVEQHM-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 378.86, ALogP 5.08, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)no1
InChIKey: SAKMTGFBMBBSBS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  5809.4 nM (pChEMBL 5.236000061035156)
Descriptors: MW 426.28, ALogP 4.34, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1
InChIKey: MVDHNWMWXDFMQI-FOWTUZBSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.5, ALogP 3.91, HBA 6, HBD 1, PSA 71.78, QED 0.56
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)c1cc(C)oc1C
InChIKey: COCGMXVPVISZST-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 267.35, ALogP 1.99, HBA 3, HBD 3, PSA 66.63, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: WFKNMVRYFIMBGJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.54, ALogP 3.85, HBA 5, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): Cc1nn(C)c(C(=O)Sc2cccc(Cl)c2)c1[N+](=O)[O-]
InChIKey: OIFKGPYPZUGORI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.75, ALogP 3.22, HBA 6, HBD 0, PSA 78.03, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: IFKWKETYQDCYLH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.27, ALogP 3.44, HBA 4, HBD 1, PSA 48.72, QED 0.89
Compound (SMILES): CCSc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: DEIOIHCTCNZRJW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 335.86, ALogP 3.75, HBA 5, HBD 0, PSA 38.25, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCn2nc(-c3ccc(Cl)cc3)ccc2=O)CC1
InChIKey: IPOLLSZYNGSEBD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.88, ALogP 2.25, HBA 6, HBD 0, PSA 84.74, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C\c2cccc(OC)c2)N=C1C
InChIKey: BYIAIDQKQDTPIY-UKTHLTGXSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.32, ALogP 2.89, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): Cc1ccc(SCc2cc(=O)n3ccsc3n2)c(C)c1
InChIKey: VFKHOOWBKZOPHS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.42, ALogP 3.67, HBA 5, HBD 0, PSA 34.37, QED 0.69
Compound (SMILES): COC(=O)CCP(=O)(O)Cc1ccccc1CP(=O)(O)CCC(=O)OC
InChIKey: VDWFKHDJGCUXGW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.31, ALogP 2.35, HBA 6, HBD 2, PSA 127.2, QED 0.45
Compound (SMILES): O=C(CSC1CCCCC1)Nc1ccccc1Br
InChIKey: KEMCGDXFGTUWPU-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 328.28, ALogP 4.45, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(OCC(=O)N1CCOCC1)c1ccccc1SCC(=O)N1CCCC1
InChIKey: FSGXHHIBCUZJSZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.48, ALogP 1.42, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cc2ccccc2o1
InChIKey: RLTAZWZSHTZBND-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 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 393.51, ALogP 4.55, HBA 4, HBD 2, PSA 57.51, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1c[nH]cc1-c1ccccc1
InChIKey: BGUXLYQCKMLUIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 3.91, HBA 1, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCC(F)(F)F
InChIKey: MSCQRFKUHYXFCC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.84, ALogP 2.32, HBA 7, HBD 2, PSA 127.64, QED 0.3
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc([N+](=O)[O-])cc1
InChIKey: URPSDNDKRGVAPU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 318.25, ALogP 1.58, HBA 8, HBD 1, PSA 129.62, QED 0.66
Compound (SMILES): Cc1sc(N)c(C(=O)c2ccccc2Cl)c1C
InChIKey: LERBRJLVKFXYFJ-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 265.76, ALogP 3.83, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): Cc1cc(C)n2nc3nc4c(cc3c2n1)CCCC4
InChIKey: YECJAGMZPXEPPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.32, ALogP 2.77, HBA 4, HBD 0, PSA 43.08, QED 0.62
Compound (SMILES): CC(C)C(=O)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1
InChIKey: YMVPXFBMZDBAER-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 297.35, ALogP 2.13, HBA 3, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): Oc1cc2ccccc2nc1-c1ccccc1Cl
InChIKey: DGORGRSHXPMCSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.7, ALogP 4.26, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N
InChIKey: GLCIGKOSFNHOCQ-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 398.42, ALogP 2.83, HBA 8, HBD 1, PSA 129.86, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(C(=O)OCn3nnc4ccccc4c3=O)c3ccccc3n2)cc1
InChIKey: CNDVDZUCAVLEIW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.44, ALogP 4.13, HBA 7, HBD 0, PSA 86.97, QED 0.4
Compound (SMILES): O=Cc1ccc(N2Cc3ccccc3C2)cc1
InChIKey: GSAVXYHVHQTGEA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 223.28, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc2c(c1)OCC(c1csc3ncnc(N4CCOCC4)c13)O2
InChIKey: BCXSGRZAYWGGCS-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 16570 nM (pChEMBL 4.78000020980835)
Descriptors: MW 355.42, ALogP 3.04, HBA 7, HBD 0, PSA 56.71, QED 0.7
Compound (SMILES): Cc1ccc(C)c(Nc2nc(-c3cccnc3)cs2)c1
InChIKey: OEKJPBBWZWSQCJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.38, ALogP 4.57, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): Cc1ccc(-c2cnc(NC(=O)CCC(=O)N(C)Cc3ccccc3)n2C)cc1
InChIKey: JSKMAUMKMVZHBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.49, ALogP 3.77, HBA 4, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(N=Nc3ccccc3)c(N)nn2c1N
InChIKey: PDIAEKUQDRSQIV-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 325.33, ALogP 2.49, HBA 9, HBD 2, PSA 133.25, QED 0.56
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
InChIKey: AWMQHPXXIHCPRB-SYQKMTEESA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 536.59, ALogP 3.7, HBA 6, HBD 2, PSA 131.16, QED 0.35
Compound (SMILES): CCCCCCC(C)n1[nH]c(=O)cc1N
InChIKey: PNQUBAGJEIBGHU-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 211.31, ALogP 2.29, HBA 3, HBD 2, PSA 63.81, QED 0.71
Compound (SMILES): CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: TUQIXKOXPUYACG-UYRXBGFRSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.41, ALogP 3.55, HBA 3, HBD 0, PSA 35.91, QED 0.81
Compound (SMILES): COc1cc([N+](=O)[O-])cc2sc(NC(=O)C(C)(C)C)nc12
InChIKey: DFBSMXHLDCZZDJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 309.35, ALogP 3.2, HBA 6, HBD 1, PSA 94.36, QED 0.69
Compound (SMILES): O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1F
InChIKey: PJNVHBRQMJWCHD-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 412.42, ALogP 3.37, HBA 6, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): Cc1ccc(OCC(=O)NC(C)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])n1
InChIKey: RQRZUBQJGKYXJH-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 384.22, ALogP 3.86, HBA 5, HBD 1, PSA 94.36, QED 0.6
Compound (SMILES): C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCC(OC)OC)cc21
InChIKey: IMUZZSDPOSESPD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.48, ALogP 3.33, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1Cl
InChIKey: YOXIJFQFIWMLSV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 323.23, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): Cc1nnc(NC(=O)c2ccccc2F)s1
InChIKey: VOCGBNQZWSARTO-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 237.26, ALogP 2.24, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(CSCc1cccc(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: OCRAUQYIYLWOFX-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 418.95, ALogP 3.65, HBA 5, HBD 0, PSA 42.01, QED 0.72
Compound (SMILES): NN=C(S)NCc1ccco1
InChIKey: SUKUNUQYDORCFO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 171.23, ALogP 0.53, HBA 3, HBD 3, PSA 63.55, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)C1CCCN(C(=O)Nc2ccccc2F)C1
InChIKey: SGJAQHVAJJZJBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.4, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): CC(C)CCNC(=O)CN(C(=O)Cn1nnc(-c2ccccc2F)n1)c1cccc2c1CCCC2
InChIKey: FSBGJVDQCVGUAA-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 478.57, ALogP 3.55, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): CCOc1ccc2ccccc2c1CNc1nnnn1C
InChIKey: LOXILTPKDFGYBB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.34, ALogP 2.37, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): O=C(COC(=O)c1ccc(F)cc1F)Nc1ccc2[nH]c(O)nc2c1
InChIKey: CPRMOGZBOGKZOC-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 347.28, ALogP 2.34, HBA 5, HBD 3, PSA 104.31, QED 0.63
Compound (SMILES): CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1
InChIKey: FKLKPVOEICBCEC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.57, ALogP 3.05, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): CC(C)OC(=O)/C(=C/c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: SDLQWKGKPVLOJF-JWGURIENSA-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 412.49, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.37