lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: UKVJXZSKMZXSLF-SSZFMOIBSA-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 309.37, ALogP 3.41, HBA 4, HBD 1, PSA 57.84, QED 0.68
Compound (SMILES): CC(C)N(CCCNC(=O)Cn1c(=O)c2cccn2c2ccc(F)cc21)Cc1ccccc1
InChIKey: VJKAICNGDWNSNU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 448.54, ALogP 3.81, HBA 5, HBD 1, PSA 58.75, QED 0.4
Compound (SMILES): CCn1c(=N)n(CC(O)COc2ccc(C)cc2)c2ccccc21.Cl
InChIKey: WJKFGUYQYPQDNP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.41, ALogP 2.69, HBA 5, HBD 2, PSA 63.17, QED 0.73
Compound (SMILES): COc1cccc(CNc2ccc(C(=O)O)cc2)c1OCc1ccccc1
InChIKey: YNLGVNVAALQADP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.41, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.61
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: BMEZXYVVZHAQJM-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 372.42, ALogP 4.72, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F
InChIKey: BNRFXWSJKVJVOF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.27, ALogP 3.92, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CC(=O)c1ccc2c(ccc3ccccc32)c1
InChIKey: CWILMKDSVMROHT-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 220.27, ALogP 4.2, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=NCc2ccco2)cc1
InChIKey: NOQFQDXWZBFMBW-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 311.39, ALogP 1.82, HBA 4, HBD 3, PSA 97.69, QED 0.46
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C(C)C)c1
InChIKey: NSAJSIBOZIQZFR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.47, ALogP 3.19, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): CCC(C)NC(=O)CC1Oc2ccc(C)cc2NC1=O
InChIKey: HTCCYMQGHGBMBD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.34, ALogP 2, HBA 3, HBD 2, PSA 67.43, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(Cl)c1
InChIKey: BQVXYHYXISZSEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 246.7, ALogP 3.98, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccccc1
InChIKey: GBPLLRCHQOCRHT-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.87, ALogP 3.74, HBA 6, HBD 1, PSA 72.7, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1cccnc1
InChIKey: MAMOXQWWQNHBGJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.46, ALogP 2.18, HBA 7, HBD 1, PSA 91.04, QED 0.63
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C3COc4ccccc4C3)CC2)cc1
InChIKey: DUHNRTYFGFKJOF-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 409.53, ALogP 2.57, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CCOC(=O)c1c(N)sc(C(N)=O)c1C
InChIKey: KZNNKLUXBNFFLZ-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 228.27, ALogP 0.91, HBA 5, HBD 2, PSA 95.41, QED 0.75
Compound (SMILES): O=C(NNC(=O)c1sc2cccc(Cl)c2c1Cl)Nc1ccccc1
InChIKey: BCMGBXQJCYJNDD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.26, ALogP 4.67, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc(C)s1
InChIKey: HERHMTCBTODTJA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.54, ALogP 4.38, HBA 9, HBD 1, PSA 94.32, QED 0.44
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3)on2)c1
InChIKey: TUQHYPWNPZBPFM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 294.31, ALogP 3.61, HBA 4, HBD 2, PSA 75.36, QED 0.72
Compound (SMILES): COc1cnn(-c2ccc(Br)cc2)c(=O)c1SCc1ccccc1
InChIKey: HIUVQFVFONRWRC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.3, ALogP 4.3, HBA 5, HBD 0, PSA 44.12, QED 0.6
Compound (SMILES): CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIKey: JEZAXUPIQQBEKL-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 500.06, ALogP 4.58, HBA 4, HBD 1, PSA 78.84, QED 0.63
Compound (SMILES): Cc1ccc(Cn2c(SCc3ccc(C(=O)NC4CCCC4)cc3)nc3ccncc32)cc1
InChIKey: UQDYRKDCMQZFCG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.62, ALogP 5.75, HBA 5, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1c[nH]cn1
InChIKey: SJTJFSDZWKOLLB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.34, ALogP 1.93, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): Clc1ccc(-c2nnc(CNC3CC3)o2)cc1
InChIKey: VOLNNXCXRJEBDK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 249.7, ALogP 2.64, HBA 4, HBD 1, PSA 50.95, QED 0.91
Compound (SMILES): COc1cccc(-c2cn3nc4c(nc3n2)CCCC4)c1
InChIKey: ZOJSZSDGBQWSAP-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 280.33, ALogP 2.68, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): CCc1ccc(-c2cc3c(N4CCN(c5ccccc5)CC4)nccn3n2)cc1
InChIKey: QYTDKPBFXJTQNO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 383.5, ALogP 4.29, HBA 5, HBD 0, PSA 36.67, QED 0.53
Compound (SMILES): O=C(NC1CCCC1)c1[nH]nc2ccccc12
InChIKey: FNZMVFKUZBGPEN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 229.28, ALogP 2.24, HBA 2, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): COc1ccc(C=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: YRHPTEBYNCHWPW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.29, ALogP 2.3, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C
InChIKey: CHPYZGVLAUFUSK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.47, ALogP 2.28, HBA 6, HBD 2, PSA 88.91, QED 0.61
Compound (SMILES): CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1
InChIKey: DTTDVOXGZPVSPR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.42, ALogP 3.94, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: CJJHMSWSJNGSFN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.53, ALogP 2.47, HBA 6, HBD 0, PSA 88.4, QED 0.64
Compound (SMILES): O=C(O)C1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIKey: BNSZEIKEMYRUBM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 4.34, HBA 5, HBD 1, PSA 79.46, QED 0.58
Compound (SMILES): O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: ASQNXHPXQLGCKW-PXNMLYILSA-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 344.2, ALogP 4.47, HBA 4, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(C)C)cc3)c(=O)c1n2C
InChIKey: LFMUGBACJPNUBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.48, ALogP 4.43, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1Cc1ccc(F)cc1
InChIKey: JPGPPCUJYPXASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.4, ALogP 2.69, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIKey: AOKUAEKEKQLBJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.45, ALogP 4.14, HBA 7, HBD 0, PSA 61.54, QED 0.51
Compound (SMILES): CCCCC[C@H]1CN(Cc2ccccc2)C(=O)[C@@H]1CC(=O)NCc1ccc(OC)cc1
InChIKey: SKTAXLGZKZBCRV-LADGPHEKSA-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 422.57, ALogP 4.56, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)CSc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1
InChIKey: NDJJHIQTJPVCDV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.56, ALogP 4.9, HBA 8, HBD 1, PSA 111.64, QED 0.33
Compound (SMILES): CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1
InChIKey: WMEOCNKSJMNJBG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 3.44, HBA 7, HBD 1, PSA 83.28, QED 0.52
Compound (SMILES): NP(=O)(OCCCc1ccccc1)Oc1ccccc1
InChIKey: YKOGPAMCFYAQDG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.29, ALogP 3.78, HBA 3, HBD 1, PSA 61.55, QED 0.62
Compound (SMILES): Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccco3)co2)n1
InChIKey: GGUFJGZUPKRGKI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.38, ALogP 3.15, HBA 8, HBD 0, PSA 95.43, QED 0.39
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)cc1
InChIKey: QKIAEONPMQTXPT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): O=C(CSc1nc2ccccc2n1Cc1c(F)cccc1Cl)N1CCN(c2ccc(F)cc2)CC1
InChIKey: AAOSWJWAEAOLOW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.01, ALogP 5.46, HBA 5, HBD 0, PSA 41.37, QED 0.32
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCOCC3)c(O)nc2c1
InChIKey: ZJAZJENZXBKVMH-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 426.48, ALogP 1.54, HBA 10, HBD 1, PSA 107.65, QED 0.63
Compound (SMILES): CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: BVNQSNUCXHAFDK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 373.54, ALogP 2.79, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)O
InChIKey: ROLPOLNDPIEXSR-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 356.35, ALogP 3.08, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): CN1CCN(C(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1
InChIKey: WMUBIAVNUMMJIK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.6, ALogP 1.88, HBA 6, HBD 0, PSA 82.93, QED 0.7
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nc3c(Cl)cccc3s2)CC1
InChIKey: KQGVRGDHAKMXDY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.83, ALogP 3.51, HBA 5, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C(=O)N1C1CCCCC1
InChIKey: JXVZWARNVBYNPV-UJCZQSIQSA-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 664.96, ALogP 6.68, HBA 4, HBD 0, PSA 78, QED 0.23
Compound (SMILES): O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c1cnccn1
InChIKey: MRLKXHSOWPMBFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 1.45, HBA 4, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(C)o3)sc2c1.O=C(O)C(=O)O
InChIKey: QUAOYUCADAJOBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.45, ALogP 4.88, HBA 7, HBD 1, PSA 96.78, QED 0.47
Compound (SMILES): Cc1cccn2cc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12
InChIKey: TZBFICCTJUXJDS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.46, ALogP 3.48, HBA 4, HBD 0, PSA 54.68, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: OIPKGCISCIBPRZ-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 431.52, ALogP 3.52, HBA 4, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(c2ccccc2)N2Cc3ccccc3C2=O)c1
InChIKey: LKXXXMKKIHSXTF-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.45, ALogP 4.64, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1
InChIKey: JFRYFCGYCYUWPO-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 398.94, ALogP 3.51, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC1(c2nnc(-c3ccccc3)o2)CC(c2ccc(Cl)cc2)=NO1
InChIKey: KKXDPHSOZDQZLQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.78, ALogP 4.43, HBA 5, HBD 0, PSA 60.51, QED 0.71
Compound (SMILES): O=C(Cc1cccs1)Nn1c(Cc2cccs2)nc2ccccc2c1=O
InChIKey: KUFXCLSOPLSLRB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.48, ALogP 3.42, HBA 6, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)c(F)c3)c(O)n2)cc1
InChIKey: RPEKTCNECTULGM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.48, ALogP 3.59, HBA 7, HBD 4, PSA 130.23, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(C)c1
InChIKey: FCPDSXZCECMHNK-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 392.45, ALogP 2.72, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Cc1cc2n(n1)SC(Nc1cccc3ccccc13)N2
InChIKey: XEKHPLXJQNLFTE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 282.37, ALogP 3.66, HBA 5, HBD 2, PSA 41.88, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)sc1C1(C)CC(c2ccccc2F)=NO1
InChIKey: SAPBFRGRNCMEIV-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 395.46, ALogP 4.88, HBA 5, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): O=C(O)c1cccc(N2C(=O)CSC2c2c(F)cccc2Cl)c1
InChIKey: LVIYTRZQAQCMRJ-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 351.79, ALogP 3.96, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12
InChIKey: MEXJSVZTOMCCFY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.36, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): CCOCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: RIGBCWDWNBEXKU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 559.67, ALogP 4.28, HBA 7, HBD 3, PSA 113.93, QED 0.32
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: CDQMRBPPUQYZEL-FKHNWUCXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.51, ALogP 3.57, HBA 5, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccc(OC)cc2)ns1
InChIKey: IWVHKCRXQOTLCA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.4, ALogP 2.87, HBA 7, HBD 0, PSA 61.31, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)cc1Cl
InChIKey: DGKPYNKKWIDSHU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475, ALogP 5.25, HBA 6, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: XDHOZWGSDVCART-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  539 nM (pChEMBL 6.26800012588501)
Descriptors: MW 413.43, ALogP 2.25, HBA 7, HBD 0, PSA 102.22, QED 0.39
Compound (SMILES): CC(C)Oc1cccc(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: YWEUNJTVENKIMQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.53, ALogP 2.81, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: LTSXMFGJMKMIFI-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 396.85, ALogP 2.32, HBA 5, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): Cn1c(NC(=O)/C=C/c2ccco2)cc(=O)n(C)c1=O
InChIKey: YEKUZUVRBDCPAU-AATRIKPKSA-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 275.26, ALogP 0.33, HBA 6, HBD 1, PSA 86.24, QED 0.82
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: QTTBVMQSTPRJPG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.48, ALogP 2.8, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: XJNWFEIYIFYSMB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.4, ALogP 3.12, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: NTMWENILROVHEL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.43, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): COc1ccccc1CNC(=O)C(C)n1ccc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: LREBOEXACCZITI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 3.31, HBA 5, HBD 1, PSA 80.64, QED 0.61
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2)SCC3)c(C(=O)OCC)c1C
InChIKey: YYGWQKDTFUXYOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 559.69, ALogP 4.33, HBA 11, HBD 1, PSA 116.59, QED 0.23
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIKey: HNHQJGPQHLCTSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.48, ALogP 3.91, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COC(=O)[C@@]12CCCN1[C@H](c1ccc(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIKey: IVFAONJQKBJASZ-VFAVWJHWSA-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 442.58, ALogP 3.4, HBA 6, HBD 0, PSA 66.92, QED 0.53
Compound (SMILES): COc1cc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIKey: FXBTYEBZFJUNKT-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 422.89, ALogP 4.59, HBA 8, HBD 0, PSA 75.84, QED 0.37
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIKey: SCSWZSUDDGNMLZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 3.69, HBA 6, HBD 1, PSA 94.19, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(F)cc2)on1
InChIKey: CXPGIBUNOFAQOI-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 274.3, ALogP 3.15, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): CCCCOc1ccc(C(C)NC(=O)c2cccc(Nc3nc4ccccc4n4nnnc34)c2)cc1
InChIKey: SNEMKQVAXSINLI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.56, ALogP 5.09, HBA 8, HBD 2, PSA 106.33, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: OOQZZTUJCFTHBO-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 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(=O)OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: NPEXHROGVLWPCE-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 360.42, ALogP 4.29, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): CC(NC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)c1ccccc1
InChIKey: JWPLAJSNWQDTRN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 407.86, ALogP 4.36, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): O=Cc1cccn1-c1nccc(-c2ccco2)n1
InChIKey: IOSXYJXHRLBSBR-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 239.23, ALogP 2.34, HBA 5, HBD 0, PSA 60.92, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)no1
InChIKey: UUTFLOOIJMDNEY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.45, ALogP 2.98, HBA 9, HBD 1, PSA 98.21, QED 0.55
Compound (SMILES): O=C(CCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccccc1F
InChIKey: VDABICSRKNGAFR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.36, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CN(C)CCNc1oc(-c2ccccc2F)nc1C#N
InChIKey: BWVSSYJSDZPFRK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.3, ALogP 2.33, HBA 5, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1C
InChIKey: ANYZXIYQZZLANR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.35, ALogP 3.43, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)o1
InChIKey: XOMBGKSEBIATEF-XNTDXEJSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.33, ALogP 3.37, HBA 3, HBD 1, PSA 66.03, QED 0.69