lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)cc2)cc1Cl
InChIKey: JEHQUWPLJXNPDG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.85, ALogP 4.17, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Cc1ccc2nc(Cn3cc(C(F)(F)F)ccc3=O)cc(=O)n2c1
InChIKey: PMAOZYFJPCJJKL-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 335.29, ALogP 2.23, HBA 5, HBD 0, PSA 56.37, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: PKHCOKPNSGKIDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.68, ALogP 4.03, HBA 3, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): O=C(O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: XYSRHOKREWGGFE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.66, ALogP 2.85, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N2CN(CCc3ccccc3)CN=C2S)cc1
InChIKey: BIHPEXBRJDRAAX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 775.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.49, ALogP 3.43, HBA 5, HBD 1, PSA 45.14, QED 0.63
Compound (SMILES): COc1cc(CN2CC(=O)N(c3ccc(C)c(C)c3)C2=S)cc(OC)c1OC
InChIKey: FFLKIKGZELNLRZ-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 400.5, ALogP 3.46, HBA 5, HBD 0, PSA 51.24, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)c1
InChIKey: JDJUTZIBAZUBRK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  28238 nM (pChEMBL 4.548999786376953)
Descriptors: MW 357.44, ALogP 2.87, HBA 8, HBD 2, PSA 96.95, QED 0.68
Compound (SMILES): CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C(N)=O)cc2)C1
InChIKey: WWFOTYGKDHOKDL-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 421.54, ALogP 2.77, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cnccn1
InChIKey: MDFUPRAKDIDHQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 232.22, ALogP 2.26, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1Br
InChIKey: XUAVUXJGNMIINA-SFQUDFHCSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.28, ALogP 2.47, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CSC[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(C)c13)CCC(C)(C)O2)C(=O)O
InChIKey: VBSMQFULBREILW-ZDUSSCGKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.5, ALogP 2.52, HBA 7, HBD 2, PSA 115.07, QED 0.64
Compound (SMILES): S=C(Nc1cccc2ccccc12)NC1CCCCC1
InChIKey: YQNAYSUOOGCTIN-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 284.43, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)cc1
InChIKey: DRGLRSGHDXOWKO-QFULKBQASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP 3.89, HBA 4, HBD 1, PSA 53.39, QED 0.87
Compound (SMILES): CCC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: ODCHTCODQLEAGG-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 272.37, ALogP 3.36, HBA 4, HBD 2, PSA 46.01, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)c1
InChIKey: CFHXXCRMMPDTPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.43, ALogP 5.16, HBA 3, HBD 1, PSA 52.89, QED 0.72
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1
InChIKey: CCMDFPCOGRQZKP-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.88, ALogP 4.34, HBA 4, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): Cc1ccc2sc(NC(=O)CSc3nc(C)cc(C)c3C#N)nc2c1
InChIKey: UWWVDKDYFBDCFJ-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 368.49, ALogP 4.22, HBA 6, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CCn1c(O)c(N=NC(=O)Cc2csc(N3CCOCC3)n2)c2ccccc21
InChIKey: IBRQLKVVCTVDTB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.48, ALogP 3.51, HBA 8, HBD 1, PSA 92.31, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WUQLFRLKEHWMMG-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 301.36, ALogP 4.87, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)Nn1c(-c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIKey: DJDJQDNPNCFEDE-BUHFOSPRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.41, ALogP 3.76, HBA 6, HBD 1, PSA 107.13, QED 0.31
Compound (SMILES): O=C(CSc1nc2ccccc2o1)N1CCCC1
InChIKey: ZSIHMSYLHXFDCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.33, ALogP 2.54, HBA 4, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): Cc1c(Cl)ccc2c(C(=O)NCCN3CCCCC3)cc(-c3ccccn3)nc12
InChIKey: UYRGDWPZKLPRRE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.93, ALogP 4.47, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): COc1cc(CCC(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC
InChIKey: KQUOINNJQNXTSS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.42, ALogP 3.9, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1N1CCOCC1
InChIKey: YZVYTZACPOUJKH-QGOAFFKASA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 2.49, HBA 6, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(C)nn1-c1nc2ccccc2s1
InChIKey: AIVOSIFHEZWYMA-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 272.33, ALogP 2.75, HBA 5, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C1OCCC1Sc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: ZBUGBGRRBCZMGE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.42, ALogP 2.85, HBA 6, HBD 0, PSA 61.19, QED 0.53
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1F
InChIKey: SYYZIXQKTAXVBP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 394.47, ALogP 2.56, HBA 5, HBD 3, PSA 90.54, QED 0.64
Compound (SMILES): COc1ccc(Cn2cnc3c(N)c(C)c(C)cc32)cc1
InChIKey: ABQAUJHEEJDWTA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 3.29, HBA 4, HBD 1, PSA 53.07, QED 0.75
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)N4CCCC4)cc3N(C)C2=O)cc1OC
InChIKey: TXJOZQRCJBHFOL-BKUYFWCQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.52, ALogP 4.05, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(-c2ccccc2)nc1O
InChIKey: JSIHCFJCICVJHJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 2.03, HBA 5, HBD 1, PSA 72.31, QED 0.84
Compound (SMILES): Cc1ccccc1N1CCN(C2CCCN(C(=O)c3csc(C(C)C)n3)C2)CC1
InChIKey: XMUYRXKCIBQDTA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 412.6, ALogP 4, HBA 5, HBD 0, PSA 39.68, QED 0.76
Compound (SMILES): CC(C)Cn1c(C(C)C)nc([N+](=O)[O-])c1S(=O)(=O)c1ccc(F)cc1
InChIKey: QRLCLCSHNIFDFF-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 369.42, ALogP 3.54, HBA 6, HBD 0, PSA 95.1, QED 0.44
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)C(C)C)c1
InChIKey: NEZVXQGPXYPDSG-QHCPKHFHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.54, ALogP 3.76, HBA 6, HBD 2, PSA 102.96, QED 0.53
Compound (SMILES): CCc1ccc(NC2=NC(=O)/C(=C/c3ccc(OCC(=O)O)cc3)S2)cc1
InChIKey: DHKDSAZMDDILMH-BOPFTXTBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 382.44, ALogP 3.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): C=CCNC(=O)c1cc(-c2ccccc2O)on1
InChIKey: RJJAQPFJFWCURV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.25, ALogP 1.96, HBA 4, HBD 2, PSA 75.36, QED 0.81
Compound (SMILES): Nc1nonc1-c1noc(CCCCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: YVJQRFCHXFATAO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2743.3 nM (pChEMBL 5.559999942779541)
Descriptors: MW 368.35, ALogP 1.71, HBA 9, HBD 1, PSA 141.24, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2ccc(Br)cc2C)c1
InChIKey: JASDKOAAVUYRIJ-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 349.3, ALogP 5.4, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): CCC(C)NC(=O)C1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1
InChIKey: QJFGSSPBFHZJSS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 448.32, ALogP 3.57, HBA 4, HBD 3, PSA 90.9, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: SYFYIPXTUIFNIB-JXMROGBWSA-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 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): CCOc1cccc(=NC2CCCCC2)c2c(C)[nH]c(C)c12.[O-][Cl+3]([O-])([O-])O
InChIKey: ZWHZVZVKZMLTOA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.43, ALogP 4.42, HBA 2, HBD 1, PSA 37.38, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC(C)(C)NC(C)(C)C3)CC2)cc1C
InChIKey: ACPWHPKKZWBMSS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.63, ALogP 3.13, HBA 4, HBD 2, PSA 78.51, QED 0.76
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc2ccc(F)cc2)cc1
InChIKey: ZUALYNGMSMNWJW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 414.5, ALogP 3.38, HBA 4, HBD 2, PSA 81.42, QED 0.53
Compound (SMILES): CCCn1c(CCC(=O)O)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIKey: WDHODBQJCGHURZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.46, ALogP 2.25, HBA 5, HBD 1, PSA 92.5, QED 0.81
Compound (SMILES): Cl.c1cnc(N2CCNCC2)nc1
InChIKey: NWJLHLTVRVTJGR-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 164.21, ALogP -0.11, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: JNAVDEVLXWZSMI-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 178.17, ALogP 1.92, HBA 2, HBD 2, PSA 48.91, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(-c3ccccc3O)o2)cc1
InChIKey: NOZPDMPDJUURTF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.27, ALogP 3.12, HBA 5, HBD 1, PSA 68.38, QED 0.79
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N2CCCCCC2)c1
InChIKey: SPAOGPLTVAAKAP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 261.36, ALogP 3.08, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: AAOCSIJBSWKPFU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 445.52, ALogP 3.97, HBA 8, HBD 1, PSA 107.48, QED 0.32
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)NC(=O)CC2c1ccc(F)cc1
InChIKey: OWWUNWWEYSRQAA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.34, ALogP 2.08, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: BVAYZCMTEPATOK-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 371.42, ALogP 2.5, HBA 8, HBD 2, PSA 108.05, QED 0.52
Compound (SMILES): CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1
InChIKey: HKIKAXXIWJHWLY-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 394.38, ALogP -0.55, HBA 9, HBD 5, PSA 157.66, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(CNC(=O)CCl)on2)cc1
InChIKey: CXYDOYZMLPXBCL-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 280.71, ALogP 2.21, HBA 4, HBD 1, PSA 64.36, QED 0.85
Compound (SMILES): CC1CCCC(C)N1C(=O)COC(=O)Cc1ccc(F)cc1
InChIKey: QNJPBDZPXRWQPV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.36, ALogP 2.7, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IVBZUCDOPVXTDK-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 329.38, ALogP 2.63, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): Cc1cccc2sc(N)nc12
InChIKey: GRIATXVEXOFBGO-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 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): Cc1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4C3=O)sc2c1
InChIKey: ZYPWAJFUYSYFAI-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 365.41, ALogP 3.23, HBA 5, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): FC(F)(F)c1cc(CCN2C(S)=NC[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SLSRGZUSUKVQAR-MRXNPFEDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.41, ALogP 5.61, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(F)cc1
InChIKey: BDTZMOHFSHVYRE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.39, ALogP 3.3, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)C3ON(C4SC(=S)N(C)C4(C)C)C(c4ccc(Cl)cc4)C3C2=O)cc1
InChIKey: ZGHUKNYVZUHBHV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 518.06, ALogP 4.26, HBA 7, HBD 0, PSA 62.32, QED 0.44
Compound (SMILES): CCCNC(=O)N1CCN(Cc2ccco2)CC1
InChIKey: LSTGFHLYSZTONH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.33, ALogP 1.52, HBA 3, HBD 1, PSA 48.72, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(C)cc2)o1
InChIKey: IFRFZVQHYYMIDZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.43, ALogP 3.56, HBA 7, HBD 1, PSA 94.32, QED 0.51
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccco2)cc1
InChIKey: NLYHHMXJYZOMFU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.48, ALogP 3.93, HBA 7, HBD 1, PSA 97.8, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: NHBLKQLBMIYRFR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.43, ALogP 3.57, HBA 5, HBD 2, PSA 80.03, QED 0.53
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CSc2ccccc2)o1
InChIKey: ZRWBLUCDUSOAFY-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.41, ALogP 4.28, HBA 5, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1
InChIKey: CFQQCVLLPDYURE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.45, ALogP 3.44, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: INCRWERAVAHWNB-NTCAYCPXSA-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 425.53, ALogP 4.41, HBA 3, HBD 3, PSA 70.23, QED 0.49
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: ONMBAANJHIDTNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 439.32, ALogP 3.57, HBA 7, HBD 2, PSA 78.27, QED 0.55
Compound (SMILES): Cc1ccccc1C(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: OBFAALRUGGJRGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.52, ALogP 4.68, HBA 4, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1OC
InChIKey: WEYUGPVUZZLZDM-RIYZIHGNSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: PUBCHEM_BIOASSAY: High Throughput Imaging Assay for Beta-Casein. High Throughput Imaging Assay for Beta-Casein. The assay involves exposing HeLa cells to test compounds, which are then immunostained and imaged for endogenous beta-casein. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1685]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.33, ALogP 2.47, HBA 6, HBD 2, PSA 128, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1N1CCOCC1)c1ccccc1
InChIKey: QRZHKOYUQMNEFD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.33, ALogP 2.74, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)ccc2N2CCCCC2)cc1
InChIKey: ZDUMTDFUMAIKIT-OVCLIPMQSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 581.69, ALogP 5.16, HBA 8, HBD 2, PSA 115.43, QED 0.3
Compound (SMILES): Cc1cc(CNCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)nn1C
InChIKey: SZDFEFLRXJFUNS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.5, ALogP 2.94, HBA 6, HBD 1, PSA 67.46, QED 0.52
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: VECAPVHKCPMZCF-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 399.52, ALogP 2.47, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)Nc1ccccn1
InChIKey: RWPFHTRNUIWMEW-QBFSEMIESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.53, ALogP 3.76, HBA 6, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): N#CCSc1nc2c(cc1C#N)CCCC2
InChIKey: FGOVHIMKKYYZDE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 229.31, ALogP 2.45, HBA 4, HBD 0, PSA 60.47, QED 0.73
Compound (SMILES): C=CCn1cnc2c(nnn2-c2ccc(Cl)cc2)c1=O
InChIKey: IWJWSUIBHHCNET-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 287.71, ALogP 1.82, HBA 6, HBD 0, PSA 65.6, QED 0.69
Compound (SMILES): CCCc1ccc2oc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(C)c2c1
InChIKey: QLKLREPLZQBOIH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 404.53, ALogP 2.64, HBA 5, HBD 0, PSA 70.83, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1
InChIKey: MIOWRHLJKGSEKY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.53, ALogP 2.44, HBA 5, HBD 1, PSA 89.33, QED 0.71
Compound (SMILES): COc1ccc(/C=C/C(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: ZOKRPMPFGBMSDA-FMIVXFBMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.39, ALogP 3.72, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1
InChIKey: GPMISXICRSYSMV-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.82, ALogP 3.29, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): Cc1ccc[n+](CC(=O)c2ccccc2)c1.[Br-]
InChIKey: FYQZEXKCSQRJAV-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.27, ALogP 2.17, HBA 1, HBD 0, PSA 20.95, QED 0.56
Compound (SMILES): CC1(C(=O)Nc2nncs2)CC1(Br)Br
InChIKey: YOXYIMLJZLXHTE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 341.03, ALogP 2.37, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCN4CCOCC4)c(O)c3c2)c1
InChIKey: BXLRDCYSNMMGSD-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.55, ALogP 1.81, HBA 8, HBD 3, PSA 130.09, QED 0.44
Compound (SMILES): Cc1nn(C(C)C(=O)O)c(C)c1[N+](=O)[O-]
InChIKey: CANKNXFHGALOMF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 213.19, ALogP 1.05, HBA 5, HBD 1, PSA 98.26, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)c(C)c1
InChIKey: BYHSOAOMGLXSKS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.4, ALogP 3.44, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): Fc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: OTMSGGRGWSIHPW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 16343.3 nM (pChEMBL 4.789999961853027)
Descriptors: MW 251.26, ALogP 3.11, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: UHDPVCZPLYERKS-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 383.5, ALogP 0.95, HBA 4, HBD 0, PSA 78, QED 0.79
Compound (SMILES): CCN=C(S)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: MMQMARHQNOCHNN-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 310.85, ALogP 3.54, HBA 2, HBD 1, PSA 32.67, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)OCn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: FLFFUOCCWRXKSU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.14, ALogP 2.67, HBA 5, HBD 0, PSA 61.19, QED 0.82