lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1cncc(Br)c1
InChIKey: JBMAMZKKOFXEDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.11, ALogP 3.08, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): O=C(O)CCn1c2c(c3ccccc31)CCCC2
InChIKey: HOLWINOWZVORSA-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 243.31, ALogP 2.99, HBA 2, HBD 1, PSA 42.23, QED 0.9
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: PTQCPIMEQCMSKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.46, ALogP 4.58, HBA 6, HBD 1, PSA 51.03, QED 0.56
Compound (SMILES): COc1cc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: VTATXXICBYBQEB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.4, ALogP 3.63, HBA 8, HBD 2, PSA 90.14, QED 0.55
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2)C1=S
InChIKey: QIFXBPPGNZOYQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 3.08, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): Fc1ccccc1-c1nc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1
InChIKey: FWALMINRKUTFNF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.9, ALogP 5.42, HBA 4, HBD 0, PSA 32.26, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC
InChIKey: NSZXIDCHROKCHX-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 308.34, ALogP 3.5, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COCCCNC(=O)c1ccccc1Oc1ccccc1
InChIKey: QWJXVHSXTLVUCN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 3.25, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): COC(=O)CN1C(=O)Nc2ccc(Br)cc2C1c1ccccc1Cl
InChIKey: YPGLAFAIQBXUPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.67, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1
InChIKey: HKNHRVTVDQLMCW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 3.87, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): COc1cc(NC(=O)c2cnn3c(C)cc(C)nc23)c(OC)cc1Cl
InChIKey: HSRWYXUNISVPAA-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 360.8, ALogP 3.27, HBA 6, HBD 1, PSA 77.75, QED 0.77
Compound (SMILES): Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccccc2)c1C(N)=O
InChIKey: ZTVYLOYMGFEOFJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.45, ALogP 3.73, HBA 5, HBD 2, PSA 90.65, QED 0.69
Compound (SMILES): COc1cc2ncnc(NCc3ccc(Cl)cc3)c2cc1OC
InChIKey: GYKYYKXGQIWKCV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 329.79, ALogP 3.91, HBA 5, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)c(O)c1
InChIKey: TWINIYIHCJJQLU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 3.43, HBA 5, HBD 1, PSA 76.05, QED 0.75
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)c2ccccc21
InChIKey: SKLXDVAUBXCFFH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.45, ALogP 4.47, HBA 7, HBD 0, PSA 74.83, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: TUAANYZLRXGMBR-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 451.91, ALogP 4.25, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(C)N(C#N)c1nc(C)cc(C)n1
InChIKey: GBVUGEAFZRCMRF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.36, ALogP 1.64, HBA 5, HBD 0, PSA 73.12, QED 0.6
Compound (SMILES): CCC1=NN(C(=O)Cc2ccc(OC)c(OC)c2)C(O)(C(F)(F)F)C1
InChIKey: MXMJTRXMVBBKIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.33, ALogP 2.5, HBA 5, HBD 1, PSA 71.36, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(Oc3ccccc3)cc2)[n+]([O-])c2ccccc2n1OCc1ccccn1
InChIKey: BPWQSUBRPMEAAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.46, ALogP 4.12, HBA 6, HBD 0, PSA 80.29, QED 0.29
Compound (SMILES): Cc1c(C(=O)N(Cc2ccco2)Cc2ccccc2Cl)oc2ccc(F)cc12
InChIKey: YAHTZDOGRDHXAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.83, ALogP 5.97, HBA 3, HBD 0, PSA 46.59, QED 0.42
Compound (SMILES): COc1cccc(-n2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)c1
InChIKey: CSJPKRLBZNAWAB-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 465.47, ALogP 1.85, HBA 9, HBD 2, PSA 129.47, QED 0.43
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)NCc3ccccc3OC)c(C)c2c1
InChIKey: CRYCPJOEPBZGDD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 6653 nM (pChEMBL 5.179999828338623)
Descriptors: MW 383.4, ALogP 3.23, HBA 6, HBD 1, PSA 87, QED 0.63
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1cccc(Br)c1
InChIKey: IZJNWWKRBVRCCP-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 378.18, ALogP 3.03, HBA 5, HBD 1, PSA 107.82, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CSCCc2ccncc2)no1
InChIKey: WURNGZBUUBUMKH-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 277.35, ALogP 2.29, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): C=CCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2
InChIKey: HFDFUVBUGZGGLG-XYOKQWHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.29, ALogP 1.67, HBA 4, HBD 1, PSA 71.35, QED 0.51
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: UMLSDBMFYOPPOU-LICLKQGHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.52, ALogP 6.25, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CCOc2ccccc2)c1
InChIKey: ZTRPHRRRLMHIKG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 255.32, ALogP 3.4, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=S1(=O)C=C(Sc2nc3cc(Cl)ccc3o2)c2ccccc21
InChIKey: AFYRYLBMABOAHJ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 349.82, ALogP 4.36, HBA 5, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1C
InChIKey: PVFTXYAAOYNZQD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.6, ALogP 3.01, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)NCC(c1cccs1)S(=O)(=O)c1cccs1
InChIKey: LKLREMHJNIIZPM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.55, ALogP 2.9, HBA 6, HBD 2, PSA 92.34, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: BELONIFYWSJTAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.51, ALogP 3.94, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(C)c1
InChIKey: MHSPQXRYQPHNPM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.45, ALogP 4.38, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)s3)CC2=O)c1
InChIKey: UJDNBEPCOHOWSJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 540.63, ALogP 3.23, HBA 9, HBD 3, PSA 142.62, QED 0.28
Compound (SMILES): CCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: JRTQMQCYBXEMHE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.41, ALogP 2.81, HBA 9, HBD 0, PSA 92.91, QED 0.49
Compound (SMILES): COC(=O)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIKey: SBMBDOMQBVOUEZ-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 367.12, ALogP 2.88, HBA 4, HBD 1, PSA 62.13, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(C)c3C)C2=O)c1
InChIKey: KSXHWZVJXIECAR-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 2.48, HBA 4, HBD 2, PSA 83.44, QED 0.64
Compound (SMILES): CCC1=NN(C(=O)CCc2ccc3c(c2)OCO3)C(O)(C(F)(F)F)C1
InChIKey: MOMQEOJTYQKCKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.32, ALogP 2.6, HBA 5, HBD 1, PSA 71.36, QED 0.9
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)Nc1cccc2cccnc12
InChIKey: PIDWWCQRILDJPQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.33, ALogP 2.47, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NNC(=O)c1cccs1
InChIKey: GWJCTZLMKGXUSV-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 341.85, ALogP 3.26, HBA 4, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)Cn1cnc([N+](=O)[O-])n1
InChIKey: DAIIDCNKYSGGLP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 227.22, ALogP 0.1, HBA 6, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1cccs1
InChIKey: XYTPIKBHIHFQGW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.31, ALogP 1.1, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: IFNZQRRLTADPGF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.47, ALogP 1.86, HBA 4, HBD 3, PSA 79.79, QED 0.42
Compound (SMILES): NNc1ccc2nncn2n1
InChIKey: KHYHMEVBVZNXLZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 150.15, ALogP -0.59, HBA 6, HBD 2, PSA 81.13, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n(C)c2n(C)c1=O
InChIKey: FWIYQVQFZRIMSG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.3, ALogP 2.01, HBA 8, HBD 1, PSA 90.92, QED 0.64
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)Cc2ccccc2)c1
InChIKey: BYOULEODPGLFKX-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 307.37, ALogP 2.65, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C=O
InChIKey: PWPXSQUXDZUGJW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.22, ALogP 1.62, HBA 3, HBD 1, PSA 59.16, QED 0.59
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: MJPGGWHWILPONZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.41, ALogP 3.22, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: DYCJFJRCWPVDHY-ZCTGUTNYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.42, ALogP 0.64, HBA 11, HBD 3, PSA 156.66, QED 0.22
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1N
InChIKey: VRRXFBYQWMLHGE-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 270.36, ALogP 3.77, HBA 4, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)NCCCN1CCCC1=O
InChIKey: MJANRQPGRNPFDV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.37, ALogP 1.11, HBA 5, HBD 1, PSA 84.55, QED 0.77
Compound (SMILES): Cc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
InChIKey: PJGAOXAXGQLIEK-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 267.33, ALogP 3.05, HBA 6, HBD 0, PSA 68.92, QED 0.48
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: SCCVURRCCNMBPA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.47, ALogP 3.12, HBA 7, HBD 2, PSA 119.76, QED 0.56
Compound (SMILES): Cc1ccc(N=Nc2c(O)nc3ccccc3c2O)c(S(=O)(=O)N(C)C)c1
InChIKey: OUECECSFOVBXOS-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 386.43, ALogP 3.62, HBA 7, HBD 2, PSA 115.45, QED 0.66
Compound (SMILES): CCCCCn1c(SCc2cccc(C)c2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ODTYOZMPWDMGOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 3.21, HBA 6, HBD 1, PSA 72.68, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C1=NN(/C(C)=C/C(C)=O)C(c3ccc(F)cc3)C1CC2
InChIKey: LXNDLNJERAGOBV-WYMLVPIESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.45, ALogP 4.65, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SSARCEAGPWJDBG-UHFFFAOYSA-N
Target: Sodium-dependent proline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q99884
Assay: Inhibition of human high-affinity L-proline transporter expressed in COS1 cells by [3H]proline uptake assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.43, ALogP 4.46, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): Cc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccccc3)c2C#N)c1
InChIKey: VWEHKNIDNCDZOI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.55, ALogP 6.33, HBA 4, HBD 1, PSA 65.78, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1ccc(N(C)C)cc1
InChIKey: JNKSBFDGNRLVLV-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 404.3, ALogP 5.53, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): CC(=O)C(C(C)=O)=C(N)N1CCN(Cc2ccccc2)CC1
InChIKey: MJZJZJPOYZGFHF-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 301.39, ALogP 1.15, HBA 5, HBD 1, PSA 66.64, QED 0.5
Compound (SMILES): Cc1ccc(C)c(OCc2cc(C(=O)N3CCN(c4ccccc4)CC3)no2)c1
InChIKey: BRDRGCQCIABXPX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.47, ALogP 3.83, HBA 5, HBD 0, PSA 58.81, QED 0.66
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cncnc32)cc1
InChIKey: QMXYCGQIZONSRA-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 383.41, ALogP 3.34, HBA 7, HBD 0, PSA 74.83, QED 0.48
Compound (SMILES): COc1cc(C(=O)NCCOc2cccc3cccnc23)cc(OC)c1OC
InChIKey: KBSUHQMNOPYFDU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 382.42, ALogP 3.07, HBA 6, HBD 1, PSA 78.91, QED 0.6
Compound (SMILES): CCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: UADWTOILLFGYNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.52, ALogP 3.3, HBA 6, HBD 2, PSA 92.25, QED 0.64
Compound (SMILES): CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LJOQGZACKSYWCH-NSMLZSOPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): Cn1c(NCCO)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C
InChIKey: MTBBYWVGFFVCDD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.81, ALogP 0.54, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): O=c1[nH]c(SCc2ccccc2)nc2c1CCCC2
InChIKey: VKHAFAIGEGWNPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.37, ALogP 2.94, HBA 3, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1C1CCCCC1)NC1CCCCC1
InChIKey: VRLKSKNVLGQGBB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.56, ALogP 4.39, HBA 6, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): CC(C)(C)c1nnc(SCC(=O)Nc2ccc(N3CCCCC3)cc2)n1N
InChIKey: JWTQWZIAKIMWCC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 388.54, ALogP 3.01, HBA 7, HBD 2, PSA 89.07, QED 0.6
Compound (SMILES): CCn1c(O)cc(=O)nc1SCC(=O)Nc1ccc(C)cc1
InChIKey: IPHYRYJHNOKJPA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 319.39, ALogP 2.01, HBA 6, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): COc1cc2oc(=O)cc(-c3ccc(-c4ccc(O)cc4)cc3)c2c(OC)c1OC
InChIKey: VBAXIHRHUCYIND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.42, ALogP 4.86, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): CCCCC(O)(CCCC)C(=O)NN(C(=O)OC)c1ccccc1
InChIKey: ZTTHCWMHGCGJEJ-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 336.43, ALogP 3.4, HBA 4, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3cccs3)C2)cc1
InChIKey: ZIKGPGYZXIMZAD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 429.52, ALogP 4.09, HBA 6, HBD 1, PSA 91.98, QED 0.64
Compound (SMILES): O=S(=O)(c1cccs1)n1cnc2ccccc21
InChIKey: HHWYOVINOLEVIJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.33, ALogP 2.33, HBA 5, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3n(n2)C(C(F)(F)F)CC(c2ccco2)N3)CC1
InChIKey: HIBQPYNGDLRURH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.47, ALogP 4.11, HBA 7, HBD 1, PSA 75.77, QED 0.61
Compound (SMILES): O=C(Cn1cnc2scc(-c3cccc([N+](=O)[O-])c3)c2c1=O)NCc1ccco1
InChIKey: FOMMLMNXJBZPPG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.41, ALogP 2.94, HBA 8, HBD 1, PSA 120.27, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NCCN)n2)cc1
InChIKey: NJBRCEYVYCSGRP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.41, ALogP 1.26, HBA 6, HBD 3, PSA 110, QED 0.74
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1ccc(F)cc1
InChIKey: SKVWFMKLQAHDBO-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 = 4223 nM (pChEMBL 5.369999885559082)
Descriptors: MW 279.34, ALogP 2.35, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CC12CCC(C(=O)N(c3ccccc3Cl)C1=O)C2(C)C
InChIKey: SLBDFQYIOWJYMF-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 291.78, ALogP 3.66, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3c[nH]cn3)CC2)cc1
InChIKey: TWGLFBUQDNEOKR-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 405.48, ALogP 0.58, HBA 6, HBD 1, PSA 106.68, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)NCc4ccco4)cc3)CC2)cc1
InChIKey: UDLNLTNQIHGGRP-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 455.54, ALogP 2.73, HBA 6, HBD 1, PSA 92.09, QED 0.59
Compound (SMILES): COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
InChIKey: BLGXFZZNTVWLAY-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 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1
InChIKey: CEXMHJVAIBMFAK-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 413.33, ALogP 4.18, HBA 4, HBD 3, PSA 87.46, QED 0.7
Compound (SMILES): CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DKMFBWQBDIGMHM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 334.5 nM (pChEMBL 6.480000019073486)
Descriptors: MW 263.36, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1cccs1
InChIKey: BOXSLRBGWLCOMK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.48, ALogP 2, HBA 5, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N=C(N)S2)cc1
InChIKey: JKHUIUCSFUUXSF-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 293.35, ALogP 1.37, HBA 5, HBD 2, PSA 93.78, QED 0.87
Compound (SMILES): COc1cccc(C(=S)N2CCCC2)c1OC
InChIKey: WHKMWQRRXMPGCN-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 251.35, ALogP 2.48, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): Cc1ccccc1CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21
InChIKey: ZHVBCRJAEBLOOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.42, ALogP 3.4, HBA 4, HBD 1, PSA 70.5, QED 0.7
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCCOC)sc2c2ccccc21
InChIKey: BWSFHSFVPICZTN-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.44, ALogP 3, HBA 5, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: VHEYJVVYTBIHEG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.6, HBA 4, HBD 2, PSA 103.78, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)CC3Oc4ccc(C)cc4NC3=O)CC2)cc1
InChIKey: UCPDQVHZUMDRPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.56, ALogP 2.42, HBA 6, HBD 2, PSA 83.14, QED 0.6
Compound (SMILES): CCc1nnc(SCc2ccc(F)cc2Cl)c2cc3sccc3n12
InChIKey: NBMMHGULHKLFTD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.9, ALogP 5.59, HBA 5, HBD 0, PSA 30.19, QED 0.43