lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@@]1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5[C@@]4(C)C3CC[C@]21C
InChIKey: UWFYSQMTEOIJJG-LSEBXRPHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.95, ALogP 4.61, HBA 4, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)NC3CCCC3)c(-c3ccc(F)cc3)[nH]2)cc1OC
InChIKey: LBTPETDRBVULHV-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 455.56, ALogP 5.05, HBA 5, HBD 2, PSA 76.24, QED 0.46
Compound (SMILES): Clc1ccc(-n2nnc(-c3cc4ccccc4nc3Cl)n2)cc1Cl
InChIKey: KXCFRPDXUQYKGH-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.63, ALogP 4.84, HBA 5, HBD 0, PSA 56.49, QED 0.47
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ZLPQNEBQRNLUPQ-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 332.4, ALogP 3.81, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4
InChIKey: NVBGEYPWPGKWNJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.54, ALogP 3.9, HBA 8, HBD 2, PSA 108.97, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br
InChIKey: CTXXXHCJUJZTKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.25, ALogP 4.83, HBA 5, HBD 1, PSA 72.43, QED 0.61
Compound (SMILES): CCCc1oc2c(c(=O)c1CC)C(=O)CC(C)(C)C2
InChIKey: CBKHXRZAUJRXER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 262.35, ALogP 3.31, HBA 3, HBD 0, PSA 47.28, QED 0.84
Compound (SMILES): CCSc1nc(-c2ccc(OC)cc2)ccc1C#N
InChIKey: FTVQHABQGQPSRO-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 270.36, ALogP 3.74, HBA 4, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): COc1ccccc1CN1COc2ccc3c(oc(=O)c4ccccc43)c2C1
InChIKey: FZYHQWVOHLDLDW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.41, ALogP 4.31, HBA 5, HBD 0, PSA 51.91, QED 0.4
Compound (SMILES): O=C(NCCSc1ccccn1)c1ccc(Cl)cc1
InChIKey: LSXXXQULCMQHAP-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 292.79, ALogP 3.26, HBA 3, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: MALOHMIENOTYNC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.76, ALogP 3.57, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIKey: QDXGUEAORKHSFK-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.94, ALogP 3.44, HBA 7, HBD 0, PSA 113.72, QED 0.4
Compound (SMILES): COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3nc2O)C2CCCC2)cc1
InChIKey: CLESYUIRTDJQBD-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 458.57, ALogP 4.24, HBA 8, HBD 1, PSA 89.19, QED 0.42
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1
InChIKey: DEULBSNKBKEZTA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.59, ALogP 4.99, HBA 8, HBD 1, PSA 96.5, QED 0.33
Compound (SMILES): CC(C)c1ccc(Nc2c([N+](=O)[O-])nn(-c3ccc4c(c3)OCCO4)[n+]2[O-])cc1
InChIKey: BXURUAFJPWTSCU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.39, ALogP 3.05, HBA 8, HBD 1, PSA 118.39, QED 0.3
Compound (SMILES): CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)c1ccc(Br)cc1
InChIKey: PHKYCHVKCKWXPV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.26, ALogP 3.87, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: ACOMGCASAKQJIO-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 376.37, ALogP 3.65, HBA 6, HBD 1, PSA 82.82, QED 0.59
Compound (SMILES): COCCCNC(=O)c1cnc2sc(N3CCCCCC3)nn2c1=O
InChIKey: MNOSPUBRGVIMPH-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 365.46, ALogP 1.3, HBA 8, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): N#Cc1cnc2c(N=Nc3ccccc3Cl)c(N)nn2c1-c1ccccc1
InChIKey: PUKXTUIWOODSOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.81, ALogP 4.92, HBA 7, HBD 1, PSA 104.72, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: VRHYDDKFSKYVFI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.79, ALogP 4.75, HBA 3, HBD 2, PSA 71.34, QED 0.71
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIKey: OMVWVHMTFPMFFD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 495.58, ALogP 3.92, HBA 7, HBD 2, PSA 102.12, QED 0.39
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIKey: AUFNRYVLYBJQKM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.5, ALogP 3.52, HBA 5, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): CCCCN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O
InChIKey: WFQWNMDWYVPVFI-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 333.27, ALogP 1.62, HBA 4, HBD 2, PSA 91.65, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
InChIKey: WBWNVYGBLGETIH-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 343.39, ALogP 3.68, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2
InChIKey: IJMGEDNQQFHRSA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.6, ALogP 2.74, HBA 7, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCC3CCCO3)cc12
InChIKey: ARMAKTDXVGGRQV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.41, ALogP 2.7, HBA 6, HBD 2, PSA 72.2, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)c2ccc(F)cc2)cc1C
InChIKey: ATHCHAZVWVEPPU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.52, ALogP 3.72, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1
InChIKey: GXCSDPOIUDJMIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.44, ALogP 3.09, HBA 7, HBD 2, PSA 80.55, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nc2ncccn12
InChIKey: CDIPVNSOOQOWCY-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 205.22, ALogP 1.21, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIKey: WASAVKZVMDGIRK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.44, ALogP 2.5, HBA 9, HBD 0, PSA 111.01, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: ZZBSMXVWYLFQOX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.58, ALogP 3.27, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC2=NCCS2)cc1
InChIKey: VELLEKMMAOHDOT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 0.64, HBA 5, HBD 2, PSA 79.79, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)c2cc3ccccc3o2)sc1C
InChIKey: OUQPATPKASVHOW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.33, ALogP 3.76, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C
InChIKey: OZCHLLBJIJDZSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.42, ALogP 2.29, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)cn2ccccc12
InChIKey: ZSUXMLKUZFNAQX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.76, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)NC2(CCc3ccccc32)C1=O
InChIKey: HMFNAAYSERMSLD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.25, ALogP 0.46, HBA 3, HBD 2, PSA 86.71, QED 0.76
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: RLFSFSDUUBQYTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.51, ALogP 4.15, HBA 8, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: RJOUAEBGYXEXLO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.44, ALogP 4.5, HBA 3, HBD 3, PSA 62.3, QED 0.36
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1F
InChIKey: IRCBCZWNDSWXMQ-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 432.9, ALogP 4.95, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2F)[nH]n1
InChIKey: RSBQNCZUYMHNEP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 238.19, ALogP 2.14, HBA 3, HBD 1, PSA 54.98, QED 0.82
Compound (SMILES): CCOC(=O)NC(=O)CSc1ccccn1
InChIKey: XBHKFFJWWYBUEQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.28, ALogP 1.45, HBA 5, HBD 1, PSA 68.29, QED 0.81
Compound (SMILES): N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2
InChIKey: XAUVWKMXDUSPPU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.33, ALogP 2.76, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OCC
InChIKey: KVPRYXZGVSKCSR-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 477.4, ALogP 5.63, HBA 5, HBD 2, PSA 68.82, QED 0.41
Compound (SMILES): COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O
InChIKey: ZFDDXHGJLNJCCW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.54, ALogP 1.96, HBA 7, HBD 2, PSA 111.43, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)/C=C/C(N)=O
InChIKey: NIYSMGBUVLHAMN-BQYQJAHWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 234.25, ALogP 1.07, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1[nH]nc2ccccc12
InChIKey: POGXZPJWXLBSNI-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 265.32, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: MTAMSINFJAZOOC-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35843 nM (pChEMBL 4.446000099182129)
Descriptors: MW 332.41, ALogP 2.6, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)NCc3cccc(OC)c3OC)c2=O)CC1
InChIKey: DYBHTKXSOWUQEN-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 584.74, ALogP 3.67, HBA 9, HBD 2, PSA 120.66, QED 0.3
Compound (SMILES): CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N
InChIKey: VDOHHHMFBNIKOC-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 316.41, ALogP 2.63, HBA 7, HBD 1, PSA 92.66, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(Cl)cc1
InChIKey: KSBFCHRRUZAEGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.8, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1
InChIKey: HZGVUFMPDSTKOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 443.3, ALogP 3.53, HBA 5, HBD 0, PSA 62.99, QED 0.58
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3
InChIKey: JBMUVGHSRMUUHD-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  15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.58, ALogP 2.98, HBA 10, HBD 0, PSA 91.9, QED 0.33
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(C)oc1C
InChIKey: BIFXUURICXIAGQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 446.5, ALogP 3.33, HBA 8, HBD 1, PSA 99.47, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: YGNVMOMFWHRDDZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.25, ALogP 4.14, HBA 4, HBD 2, PSA 93.5, QED 0.65
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1cccs1
InChIKey: IVFOUEQBHWYBEA-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 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CCOc1cccc(OCCn2cnc3ccccc3c2=O)c1
InChIKey: KOWUDAMWHRZYBA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.35, ALogP 2.87, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)NNc1c2ccccc2nc2ccccc12
InChIKey: WRJPMVVJSQUTDJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.37, ALogP 4.24, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): CCn1c(CCC(=O)Nc2cc(F)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: VAYLJKGEHFDMLI-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 432.52, ALogP 3.33, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): COc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIKey: JVWJNOYQMUMDDU-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 3.26, HBA 6, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCCCC1
InChIKey: KODQHCBJULSTOL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.51, ALogP 5.03, HBA 5, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CSc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIKey: ZRSNXHIQTYMUPX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.4, ALogP 4.31, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(C1CCCCC1)=N2
InChIKey: OECQEILZNDOVRO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.33, ALogP 2.62, HBA 6, HBD 1, PSA 68.39, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(NCc2ccc(F)cc2)nc1)N1CCCC1
InChIKey: SEXFOLJQXDYHIX-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 335.4, ALogP 2.62, HBA 4, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2sc(S)nc2N)cc1
InChIKey: WNLBOCUCNJBKEL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 2.27, HBA 6, HBD 3, PSA 77.24, QED 0.75
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: GJDJRNVJAUXPCN-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 337.45, ALogP 3.21, HBA 6, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): N=c1cc(N2CCCCC2)nc(N)n1O
InChIKey: IHGXBAMAHRLAOP-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 209.25, ALogP 0.17, HBA 6, HBD 3, PSA 91.16, QED 0.57
Compound (SMILES): NC(=O)c1cccc2c(=O)oc3ccccc3c12
InChIKey: WSVCWCFPGVDIGZ-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 239.23, ALogP 2.05, HBA 3, HBD 1, PSA 73.3, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12
InChIKey: KIBNFCSPPOYXPP-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.3, ALogP 3.09, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CDAYLDNAWVABDZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 288.37, ALogP 2.48, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1C
InChIKey: AZUWXJHAVQDVOK-ODLFYWEKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.42, HBA 5, HBD 1, PSA 71.41, QED 0.74
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1
InChIKey: IKJNIILAEOEKNA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.43, ALogP 4.2, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: YQYYIJSXCBGEJU-DHDCSXOGSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.85, ALogP 4.92, HBA 6, HBD 1, PSA 97.13, QED 0.33
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cccs3)s2)CC1
InChIKey: JRFKERTZTQWVKH-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 292.43, ALogP 2.86, HBA 4, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): c1cncc(CNc2ccc3c(c2)OCO3)c1
InChIKey: OMPJSXOWKKYUGP-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 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3n(c(=O)c12)CCC(C)CC3
InChIKey: ZHXPEHYGYOHPNG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 450.49, ALogP 5.4, HBA 5, HBD 2, PSA 76.02, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccncc3)nc(O)c2c1C
InChIKey: IJRNDDBZHWMKIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: FNODBQIBVRFVEF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.49, ALogP 2.44, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: GUIOSJXUEOMOBS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.32, ALogP 2.5, HBA 5, HBD 0, PSA 71.31, QED 0.43
Compound (SMILES): CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: MYKQEFFQJACTID-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.47, ALogP 5.7, HBA 4, HBD 0, PSA 66.9, QED 0.42
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)no1
InChIKey: QJMJYCFYKDUAQV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 434.47, ALogP 3.05, HBA 6, HBD 3, PSA 113.33, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)N3CCOCC3)nc2n1
InChIKey: UIEHFGSXGIHTCE-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 334.4, ALogP 1.3, HBA 7, HBD 1, PSA 88.44, QED 0.67
Compound (SMILES): CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O
InChIKey: XVBCBEUDXRDOLG-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 266.28, ALogP 1.45, HBA 5, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FXLZIWSUWYRMTB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.94, ALogP 3.8, HBA 4, HBD 1, PSA 52.23, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: YVLFFUSZFGCFFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1
InChIKey: IIIKCEKPMUWIPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 3.75, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KHYVLKRRPFKTLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 476.58, ALogP 2.78, HBA 9, HBD 1, PSA 123.22, QED 0.49
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: JCHHLBASVILAJH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.32, ALogP 2.86, HBA 5, HBD 1, PSA 90.7, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: ZSRPEEYREFVUTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): Br.C/C(Sc1nnc(Cc2ccccc2)o1)=C(/O)c1ccccc1
InChIKey: CMJOTYYPMHRNQT-VSORCOHTSA-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 324.41, ALogP 4.7, HBA 5, HBD 1, PSA 59.15, QED 0.54