lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)c1ccc(Br)cc1
InChIKey: PHKYCHVKCKWXPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.26, ALogP 3.87, HBA 4, HBD 0, PSA 47.36, QED 0.67
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
InChIKey: ACOMGCASAKQJIO-UHFFFAOYSA-N
Target: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.37, ALogP 3.65, HBA 6, HBD 1, PSA 82.82, QED 0.59
Compound (SMILES): N#Cc1cnc2c(N=Nc3ccccc3Cl)c(N)nn2c1-c1ccccc1
InChIKey: PUKXTUIWOODSOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.81, ALogP 4.92, HBA 7, HBD 1, PSA 104.72, QED 0.51
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIKey: OMVWVHMTFPMFFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.58, ALogP 3.92, HBA 7, HBD 2, PSA 102.12, QED 0.39
Compound (SMILES): CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
InChIKey: AUFNRYVLYBJQKM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 359.5, ALogP 3.52, HBA 5, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): CCCCN1C(=O)NC(NC(=O)c2ccco2)(C(F)(F)F)C1=O
InChIKey: WFQWNMDWYVPVFI-UHFFFAOYSA-N
Target: 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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.27, ALogP 1.62, HBA 4, HBD 2, PSA 91.65, QED 0.8
Compound (SMILES): Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1
InChIKey: WBWNVYGBLGETIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.39, ALogP 3.68, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2c(c1=O)SC(C)C2
InChIKey: IJMGEDNQQFHRSA-UHFFFAOYSA-N
Target: 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 430.6, ALogP 2.74, HBA 7, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(O)c(CNCC3CCCO3)cc12
InChIKey: ARMAKTDXVGGRQV-UHFFFAOYSA-N
Target: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 2.7, HBA 6, HBD 2, PSA 72.2, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(NC(C)(C)C)n2)n1
InChIKey: GXCSDPOIUDJMIL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.44, ALogP 3.09, HBA 7, HBD 2, PSA 80.55, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nc2ncccn12
InChIKey: CDIPVNSOOQOWCY-UHFFFAOYSA-N
Target: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 205.22, ALogP 1.21, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Cc1noc(C)c1CSCC(=O)OCc1nc2ccccc2c(=O)n1CC#N
InChIKey: WASAVKZVMDGIRK-UHFFFAOYSA-N
Target: 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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 398.44, ALogP 2.5, HBA 9, HBD 0, PSA 111.01, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: ZZBSMXVWYLFQOX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.58, ALogP 3.27, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NC2=NCCS2)cc1
InChIKey: VELLEKMMAOHDOT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 0.64, HBA 5, HBD 2, PSA 79.79, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)c2cc3ccccc3o2)sc1C
InChIKey: OUQPATPKASVHOW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 272.33, ALogP 3.76, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C
InChIKey: OZCHLLBJIJDZSV-UHFFFAOYSA-N
Target: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.42, ALogP 2.29, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): CCOC(=O)c1c(-c2ccc(Cl)cc2)cn2ccccc12
InChIKey: ZSUXMLKUZFNAQX-UHFFFAOYSA-N
Target: 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 299.76, ALogP 4.44, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CCSc1nnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: RLFSFSDUUBQYTB-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 408.51, ALogP 4.15, HBA 8, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(-c3ccccc3)[nH]n2)cc1
InChIKey: RJOUAEBGYXEXLO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.44, ALogP 4.5, HBA 3, HBD 3, PSA 62.3, QED 0.36
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2)ccc1F
InChIKey: IRCBCZWNDSWXMQ-UHFFFAOYSA-N
Target: 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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.9, ALogP 4.95, HBA 3, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): N#Cc1c(NC(=O)c2cccnc2)sc2c1CCC2
InChIKey: XAUVWKMXDUSPPU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 269.33, ALogP 2.76, HBA 4, HBD 1, PSA 65.78, QED 0.91
Compound (SMILES): C=CCOc1c(Br)cc(CNc2ccc(NC(=O)C(C)C)c(OC)c2)cc1OCC
InChIKey: KVPRYXZGVSKCSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 477.4, ALogP 5.63, HBA 5, HBD 2, PSA 68.82, QED 0.41
Compound (SMILES): COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O
InChIKey: ZFDDXHGJLNJCCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.54, ALogP 1.96, HBA 7, HBD 2, PSA 111.43, QED 0.44
Compound (SMILES): CCOc1ccccc1NC(=O)/C=C/C(N)=O
InChIKey: NIYSMGBUVLHAMN-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 234.25, ALogP 1.07, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1[nH]nc2ccccc12
InChIKey: POGXZPJWXLBSNI-UHFFFAOYSA-N
Target: 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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 2.54, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: MTAMSINFJAZOOC-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35843 nM (pChEMBL 4.446000099182129)
Descriptors: MW 332.41, ALogP 2.6, HBA 6, HBD 2, PSA 97.97, QED 0.77
Compound (SMILES): CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N
InChIKey: VDOHHHMFBNIKOC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 316.41, ALogP 2.63, HBA 7, HBD 1, PSA 92.66, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)COc1ccc(Cl)cc1
InChIKey: KSBFCHRRUZAEGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.8, ALogP 4.08, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCC3
InChIKey: JBMUVGHSRMUUHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.58, ALogP 2.98, HBA 10, HBD 0, PSA 91.9, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: YGNVMOMFWHRDDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1468 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.25, ALogP 4.14, HBA 4, HBD 2, PSA 93.5, QED 0.65
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1cccs1
InChIKey: IVFOUEQBHWYBEA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.33, ALogP 3.01, HBA 5, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NNc1c2ccccc2nc2ccccc12
InChIKey: WRJPMVVJSQUTDJ-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 309.37, ALogP 4.24, HBA 4, HBD 2, PSA 63.25, QED 0.55
Compound (SMILES): COc1ccc(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)N=3)cc1
InChIKey: JVWJNOYQMUMDDU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 3.26, HBA 6, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCCCC1
InChIKey: KODQHCBJULSTOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.51, ALogP 5.03, HBA 5, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CSc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1
InChIKey: ZRSNXHIQTYMUPX-UHFFFAOYSA-N
Target: 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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.4, ALogP 4.31, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)c2sc(S)nc2N)cc1
InChIKey: WNLBOCUCNJBKEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 2.27, HBA 6, HBD 3, PSA 77.24, QED 0.75
Compound (SMILES): CSc1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: GJDJRNVJAUXPCN-UHFFFAOYSA-N
Target: 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 337.45, ALogP 3.21, HBA 6, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c(=O)oc3ccccc3c12
InChIKey: WSVCWCFPGVDIGZ-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 239.23, ALogP 2.05, HBA 3, HBD 1, PSA 73.3, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c2sc(C(=O)O)cc12
InChIKey: KIBNFCSPPOYXPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 258.3, ALogP 3.09, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CDAYLDNAWVABDZ-UHFFFAOYSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 288.37, ALogP 2.48, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCn1c(C)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)c1C
InChIKey: AZUWXJHAVQDVOK-ODLFYWEKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.53, ALogP 4.42, HBA 5, HBD 1, PSA 71.41, QED 0.74
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ncccc2c1
InChIKey: IKJNIILAEOEKNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.43, ALogP 4.2, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F
InChIKey: YQYYIJSXCBGEJU-DHDCSXOGSA-N
Target: 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 438.85, ALogP 4.92, HBA 6, HBD 1, PSA 97.13, QED 0.33
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cccs3)s2)CC1
InChIKey: JRFKERTZTQWVKH-UHFFFAOYSA-N
Target: 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 292.43, ALogP 2.86, HBA 4, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): c1cncc(CNc2ccc3c(c2)OCO3)c1
InChIKey: OMPJSXOWKKYUGP-UHFFFAOYSA-N
Target: 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 228.25, ALogP 2.42, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1sc2nc(-c3ccncc3)nc(O)c2c1C
InChIKey: IJRNDDBZHWMKIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 3.25, HBA 6, HBD 1, PSA 79.21, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: FNODBQIBVRFVEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 404.49, ALogP 2.44, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CCOn1c(=O)c(-c2cc3ccccc3o2)[n+]([O-])c2ccccc21
InChIKey: GUIOSJXUEOMOBS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.32, ALogP 2.5, HBA 5, HBD 0, PSA 71.31, QED 0.43
Compound (SMILES): CC1CC(N(C(=O)c2ccco2)c2ccccc2)c2ccccc2N1C(=O)c1ccco1
InChIKey: MYKQEFFQJACTID-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 5523.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.47, ALogP 5.7, HBA 4, HBD 0, PSA 66.9, QED 0.42
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)no1
InChIKey: QJMJYCFYKDUAQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.47, ALogP 3.05, HBA 6, HBD 3, PSA 113.33, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(O)nc(SCC(=O)N3CCOCC3)nc2n1
InChIKey: UIEHFGSXGIHTCE-UHFFFAOYSA-N
Target: 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 334.4, ALogP 1.3, HBA 7, HBD 1, PSA 88.44, QED 0.67
Compound (SMILES): CN1C(=O)SC(Nc2ccccc2C(=O)O)C1=O
InChIKey: XVBCBEUDXRDOLG-UHFFFAOYSA-N
Target: 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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.28, ALogP 1.45, HBA 5, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): O=C(CSCc1nc2ccccc2[nH]1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FXLZIWSUWYRMTB-UHFFFAOYSA-N
Target: 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 400.94, ALogP 3.8, HBA 4, HBD 1, PSA 52.23, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: YVLFFUSZFGCFFW-UHFFFAOYSA-N
Target: 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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 280.32, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1
InChIKey: IIIKCEKPMUWIPM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.37, ALogP 3.75, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: KHYVLKRRPFKTLD-UHFFFAOYSA-N
Target: 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 476.58, ALogP 2.78, HBA 9, HBD 1, PSA 123.22, QED 0.49
Compound (SMILES): CC(CNC(=O)c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIKey: JCHHLBASVILAJH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.32, ALogP 2.86, HBA 5, HBD 1, PSA 90.7, QED 0.67
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIKey: ZSRPEEYREFVUTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.42, ALogP 3.6, HBA 4, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): Br.C/C(Sc1nnc(Cc2ccccc2)o1)=C(/O)c1ccccc1
InChIKey: CMJOTYYPMHRNQT-VSORCOHTSA-N
Target: 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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.41, ALogP 4.7, HBA 5, HBD 1, PSA 59.15, QED 0.54
Compound (SMILES): O=C(CCCSc1nc(O)c2c3c(sc2n1)CCC3)NCCCO
InChIKey: KJHZCXRCOSUQKQ-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 367.5, ALogP 2.26, HBA 7, HBD 3, PSA 95.34, QED 0.38
Compound (SMILES): Clc1nc2ccccc2cc1-c1nnn(-c2ccccc2)n1
InChIKey: JUMNNKRFKRVRRN-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.74, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): O=C(CSc1ccc(-c2cccnc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIKey: NKWAKKCNJPAJEX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.38, ALogP 3.42, HBA 7, HBD 0, PSA 98.88, QED 0.29
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)o2)cc1
InChIKey: ZZZGHEBWCNNESQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 459.32, ALogP 2.87, HBA 6, HBD 1, PSA 105.92, QED 0.61
Compound (SMILES): Cc1cccc(C2CC3(CC(C)(C)N=C(S)N3)Oc3cc(O)ccc32)c1
InChIKey: XCPZJDYJAXIWTF-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 368.5, ALogP 4.37, HBA 4, HBD 3, PSA 53.85, QED 0.66
Compound (SMILES): c1csc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)c1
InChIKey: NBZCJRUGPOBOJX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 3.3, HBA 6, HBD 0, PSA 51.39, QED 0.74
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PICIHIQJPMRKKN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.36, ALogP 4.82, HBA 3, HBD 1, PSA 72.24, QED 0.55
Compound (SMILES): CC(=O)c1ccc2c(c1)c1ccccc1n2CC(C)C
InChIKey: PWULQERVRZMPEI-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 265.36, ALogP 4.65, HBA 2, HBD 0, PSA 22, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4cncc4C)nn23)c(C)c1
InChIKey: ASRCUBAMNTYYMI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 471.59, ALogP 4.37, HBA 8, HBD 1, PSA 90, QED 0.28
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: OZGNMJOYIURVJU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.5, ALogP 1.45, HBA 9, HBD 0, PSA 111.46, QED 0.56
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.O=C(O)C(=O)O
InChIKey: XMGXABFHIHXMAO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.56, ALogP 3.97, HBA 5, HBD 0, PSA 51.24, QED 0.61
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)N3CCC(C)CC3)nc2c1
InChIKey: HPTPHGUOVAJWNM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.49, ALogP 3.86, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): O=C(Nc1cnccn1)c1cccc(C(F)(F)F)c1
InChIKey: CBGLRDVMEYIPGP-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 267.21, ALogP 2.75, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1
InChIKey: ZYELQBWNTCMLJF-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 473.53, ALogP 1.71, HBA 7, HBD 0, PSA 105.69, QED 0.66
Compound (SMILES): COc1ccc(-c2nsc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: UOSCWKKZTYJCIV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.44, ALogP 3.24, HBA 8, HBD 1, PSA 90.14, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3CC2C)o1
InChIKey: SNTFDXGJGQWDSQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 241.29, ALogP 3.18, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1=S
InChIKey: NOYMGARZIVMHHD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.62, ALogP 5.06, HBA 6, HBD 0, PSA 41.37, QED 0.39
Compound (SMILES): Cc1nc2c([nH]1)C1(CCN(Cc3ccccc3)CC1)C(C#N)=C(N)O2.Cl
InChIKey: LAMBCUJVVJUQPW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.41, ALogP 2.34, HBA 5, HBD 2, PSA 90.96, QED 0.88
Compound (SMILES): COC(=O)c1cc(=O)nc2sc3cc(OC)ccc3n12
InChIKey: BCLDHXIXRZUJRX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.3, ALogP 1.7, HBA 7, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)c1ccccc1
InChIKey: NTIXAROVDYZUSJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.72, ALogP 2.95, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=C(Nc1cccnc1)Nc1ccc(F)c(Cl)c1
InChIKey: UWJPQLWOHYXMFB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.68, ALogP 3.52, HBA 2, HBD 2, PSA 54.02, QED 0.87
Compound (SMILES): O=C(CC1CCCC1)Nc1nc2ccccc2[nH]1
InChIKey: GEYFJRJQIXNMNW-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 243.31, ALogP 3.08, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(O)ccc3ccccc23)cc1
InChIKey: KRRRBZQMKSJUPG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8048 nM (pChEMBL 5.090000152587891)
Descriptors: MW 313.38, ALogP 3.65, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RRHACITXXDWILZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 460.56, ALogP 4.66, HBA 4, HBD 2, PSA 95.16, QED 0.45
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1ccncc1
InChIKey: GGUTYHISCDQWQH-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 317.35, ALogP 2.51, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2n(c1=O)CCS2
InChIKey: CPMZWDDDPRCVHU-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 341.31, ALogP 2.62, HBA 5, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)CC1
InChIKey: MYBQRHATNBQDBY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.45, ALogP 1.72, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl
InChIKey: CBNDUHFERAORQB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Clc1nccc2c1ccc1ccccc12
InChIKey: SHQLTRRYZVBEMR-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.67, ALogP 4.04, HBA 1, HBD 0, PSA 12.89, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3noc4c3COc3ccc(C)cc3-4)CC2C)c1
InChIKey: GVSWJYMLOVDBIR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.48, ALogP 4.2, HBA 5, HBD 0, PSA 58.81, QED 0.64
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)OCO3)cccc1-c1nc2ccccc2o1
InChIKey: ASKJIERTOZVHNN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.38, ALogP 4.78, HBA 5, HBD 1, PSA 73.59, QED 0.56
Compound (SMILES): CC(=O)C(Cl)C(=O)Nc1ccccc1
InChIKey: LBHYOONLWAWEAA-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 211.65, ALogP 1.82, HBA 2, HBD 1, PSA 46.17, QED 0.61