lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1nnc(COC)s1
InChIKey: INZWACKWUAOMMV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.44, ALogP 2.68, HBA 7, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): Oc1nc2cc3c(cc2cc1CN(CCc1ccccc1)Cc1nnnn1C1CCCC1)OCCO3
InChIKey: PRFDYCSFHJVDQQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.58, ALogP 4.06, HBA 9, HBD 1, PSA 98.42, QED 0.4
Compound (SMILES): Cl.Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1
InChIKey: OPRKTJNXKRWAMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.33, ALogP 4.84, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)C(C)N2c3cccc4cccc(c34)S2(=O)=O)cc1
InChIKey: YYTRBOOSEDQKQM-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 382.44, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)c2nnn(-c3ccccc3)c2C)cc1
InChIKey: KMQSQEDTDIVFRX-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 382.45, ALogP 2.63, HBA 6, HBD 3, PSA 93.43, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2oc2ccc(Br)cc23)CC1
InChIKey: RIIARVSTWFQHPJ-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 404.26, ALogP 3.92, HBA 6, HBD 0, PSA 68.46, QED 0.62
Compound (SMILES): COC(=O)C(O)(c1ccc(NC(=O)c2ccco2)c(OC)c1)C(F)(F)F
InChIKey: SUEIAXLSIGEWDH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 373.28, ALogP 2.46, HBA 6, HBD 2, PSA 98, QED 0.78
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1
InChIKey: UMRPWSIANLRIQU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.46, ALogP 4.31, HBA 7, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1
InChIKey: NVWRHHBACWQVRI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 423.55, ALogP 2.49, HBA 9, HBD 2, PSA 104.29, QED 0.62
Compound (SMILES): CSc1ccccc1-n1nnnc1SCC(=O)NCc1cccs1
InChIKey: KPWNGUAFUWNDIH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.52, ALogP 2.85, HBA 8, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)cc1
InChIKey: WOCJLAHKZCYXRF-ACCUITESSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.35, ALogP 5.15, HBA 2, HBD 0, PSA 30.21, QED 0.49
Compound (SMILES): CC(=O)N(C)c1ccc(N=NC2C(=O)N(C(N)=S)N=C2C)cc1
InChIKey: QZKUTISYFKZPGN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.39, ALogP 1.58, HBA 6, HBD 1, PSA 103.72, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: QMLRNTPTRWMCOP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): Cc1nnc(O)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: QCZOKVGKYYGFHY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 281.31, ALogP 2.86, HBA 5, HBD 1, PSA 60.17, QED 0.8
Compound (SMILES): COC(=O)c1ccc(/C=C2/SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: BTEDODWSZRAROT-DTQAZKPQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.53, ALogP 3.49, HBA 7, HBD 1, PSA 88.6, QED 0.4
Compound (SMILES): COC(=O)c1ccc(COC(=O)c2ccc(SC)cc2OC)cc1
InChIKey: XMIGDKKCYGEWRT-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 346.4, ALogP 3.56, HBA 6, HBD 0, PSA 61.83, QED 0.59
Compound (SMILES): Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIKey: JKFXMNRWGIUBNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 332.77, ALogP 3.68, HBA 7, HBD 0, PSA 65.45, QED 0.57
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1
InChIKey: LAYNIDVNMKRZNL-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 302.33, ALogP 3.7, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: YMWITJHFEKSYND-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 324.41, ALogP 4.06, HBA 4, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIKey: AFWZIJWCDZWCIS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.38, ALogP 4.36, HBA 4, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)cc1
InChIKey: JXOFSHHKGWLZJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.35, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.37
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)c1ccc(F)cc1
InChIKey: UBMIPPPWQVXLKZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.37, ALogP 2.84, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): COc1cccc(C2=NO[C@@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]23)c1OC
InChIKey: SHOCKRJNZFYLNQ-APWZRJJASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.38, ALogP 1.77, HBA 8, HBD 0, PSA 95.89, QED 0.71
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1ccccn1
InChIKey: AEINRCKWDKCKJY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 437.55, ALogP 4, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2coc3cc4c(cc23)CCC4)c1
InChIKey: ZJIBFPJTRDEEOX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.39, ALogP 4.31, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: LPIPINHRRHQQMY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.24, ALogP 2.21, HBA 6, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)c1C
InChIKey: KDFWWGZBFWTJCG-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 494.48, ALogP 5.43, HBA 7, HBD 1, PSA 90.25, QED 0.35
Compound (SMILES): COc1ccc(-c2nc(SCc3ccccc3)n(S(C)(=O)=O)n2)cc1
InChIKey: SJLWIDANHBOKPL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.48, ALogP 3.05, HBA 7, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(CS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: BHOBHEHYQRSRNT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.38, ALogP 3.32, HBA 5, HBD 0, PSA 69.4, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NC(C)CCc2ccccc2)c(=O)c2cc3cc(F)ccc3n12
InChIKey: RELFSTXOVGJXCE-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 45260 nM (pChEMBL 4.340000152587891)
Descriptors: MW 420.49, ALogP 3.49, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12
InChIKey: RDQWGNDMRXGESG-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 290.32, ALogP 2.91, HBA 4, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1
InChIKey: QDOWIAMDIQTEBJ-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 310.35, ALogP 3.93, HBA 5, HBD 1, PSA 64.36, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(OC)c3ccccc3n2)cc1
InChIKey: YTWHBYPYZLSPLQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1
InChIKey: ZNURNSSOMKOWIM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 255.25, ALogP 4.43, HBA 3, HBD 2, PSA 60.74, QED 0.65
Compound (SMILES): CSc1cccc(-n2cc(-c3ccc4c(c3)OCO4)nc2O)c1
InChIKey: WUIJWPSJFCCFLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 3.7, HBA 6, HBD 1, PSA 56.51, QED 0.74
Compound (SMILES): c1ccc(CSc2ncnc3ccccc23)cc1
InChIKey: QJZTVGMLKDNEMO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.34, ALogP 3.92, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccnc1)oc1ccccc12
InChIKey: IUBZSFCXLOOQCL-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 318.33, ALogP 4.24, HBA 4, HBD 1, PSA 64.36, QED 0.61
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(O)c1Cc1ccccc1
InChIKey: UPOCVBGJUWKZNY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.73, ALogP 3.89, HBA 3, HBD 2, PSA 53.35, QED 0.75
Compound (SMILES): N#Cc1c(NC(=O)CN2CCOCC2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: CTKWJAQUTWYBLS-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 387.44, ALogP 3.76, HBA 5, HBD 1, PSA 78.5, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCC(c2ccccc2)N(C)C)c1
InChIKey: LAHWQRXEXXAMKI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  188 nM (pChEMBL 6.72599983215332)
Descriptors: MW 327.5, ALogP 4.3, HBA 2, HBD 2, PSA 27.63, QED 0.49
Compound (SMILES): CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIKey: QMDSUZOAQMNIKS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.65, ALogP 2.93, HBA 5, HBD 0, PSA 95.07, QED 0.58
Compound (SMILES): CC(C)(C)C1=Nn2c(nnc2-c2ccccn2)SC1
InChIKey: YJNNYDQUGRYYCY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 273.36, ALogP 2.7, HBA 6, HBD 0, PSA 55.96, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccn1
InChIKey: RYCYWWQWQRBVKU-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 380.88, ALogP 5.13, HBA 3, HBD 0, PSA 42.43, QED 0.6
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Br)cc1C(=O)O
InChIKey: AXVRXYUADTYZQP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.15, ALogP 3.55, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCc2ccccc21
InChIKey: RCXSZIQSSSGPNS-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 316.4, ALogP 3.86, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1cc(C(=O)NC(=S)NNC(=O)c2cnccn2)cc(OC)c1OC
InChIKey: YKNJJKREQZTLPY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.41, ALogP 0.45, HBA 8, HBD 3, PSA 123.7, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RXNRGZURASBQFP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.56, ALogP 4.69, HBA 6, HBD 0, PSA 92.99, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: HONVAMQBMVCSBT-CMDGGOBGSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.27, ALogP 2.97, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): COc1ccc(OC)c(CNc2ncc(-c3ccc(F)cc3)n2C)c1.O=C(O)C(=O)O
InChIKey: RPWDORCFRZBHQT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.39, ALogP 3.86, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): CCc1cc2ccc(C)cc2nc1S
InChIKey: GHZRCWLZLWOGSD-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 203.31, ALogP 3.39, HBA 2, HBD 1, PSA 12.89, QED 0.7
Compound (SMILES): CCn1c(S)nnc1CCNC(=O)c1ccccc1Cl
InChIKey: CMGJNJASNFIWIF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.81, ALogP 2.21, HBA 5, HBD 2, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCCCCC3)nc12
InChIKey: GEOGCSVWNQFJRI-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 24771 nM (pChEMBL 4.610000133514404)
Descriptors: MW 285.35, ALogP 2.2, HBA 5, HBD 0, PSA 54.68, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(CN3CCCC3)nc3sc(C)c(C)c13)CC2
InChIKey: VCERLNGTLWEWPR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.6, ALogP 4.48, HBA 7, HBD 0, PSA 50.72, QED 0.59
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)c1
InChIKey: DZKJQGVLLCPVCL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 244.38 nM (pChEMBL 6.610000133514404)
Descriptors: MW 409.51, ALogP 3.64, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1=CCCCC1
InChIKey: MCWCQTQSPRJJMM-VAWYXSNFSA-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 255.36, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1.O=C(O)C(=O)O
InChIKey: AXRAAPMDIWRGDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.39, ALogP 1.19, HBA 6, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(OCc2nc(-c3cccs3)no2)cc1
InChIKey: XKFZVJYFMAELNH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 330.37, ALogP 3.55, HBA 7, HBD 0, PSA 74.45, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(OC)c1
InChIKey: UQIANRVYKCWYRL-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 501.56, ALogP 1.93, HBA 8, HBD 1, PSA 116.17, QED 0.5
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: VIQAAUANLKEQLL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 403.5, ALogP 4.58, HBA 5, HBD 2, PSA 84.86, QED 0.74
Compound (SMILES): c1ccc(Cn2ncc3c(NCc4ccco4)ncnc32)cc1
InChIKey: JMAQRWJDTVOWEA-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.34, ALogP 3.08, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: KLKKFPVJANJVKH-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.45, ALogP 4.44, HBA 8, HBD 1, PSA 116.36, QED 0.24
Compound (SMILES): Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C(=O)O)c1C
InChIKey: XAESQUJABIWECC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 380.23, ALogP 3.86, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1sccc1-c1nc2ccccc2s1
InChIKey: RUVRTBVETDHJQY-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 369.45, ALogP 5.81, HBA 4, HBD 2, PSA 54.02, QED 0.48
Compound (SMILES): COc1ccc(N2C(=O)NC3CC2(C)Oc2ccccc23)cc1OC
InChIKey: MOTNRSAGXANVSI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 3.47, HBA 4, HBD 1, PSA 60.03, QED 0.93
Compound (SMILES): Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccccc3)cc2c1C
InChIKey: ISVWLWDCCGLSAL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.42, ALogP 4.32, HBA 4, HBD 2, PSA 46.5, QED 0.54
Compound (SMILES): COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1
InChIKey: PZSFVUHKNFAVQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.32, ALogP 0.71, HBA 9, HBD 0, PSA 96.2, QED 0.59
Compound (SMILES): Cc1ccc(Cl)c2c(N=Nc3ccccc3)c(O)[nH]c12
InChIKey: IBLQIPCGFAQYMJ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.73, ALogP 5.25, HBA 3, HBD 2, PSA 60.74, QED 0.62
Compound (SMILES): CCCCN=C(S)Nc1cccc2cnccc12
InChIKey: HICAHGBDBXACIR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.38, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.38
Compound (SMILES): O=C(Nc1cccnc1Cl)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: OGUUKABKEJRXBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.23, ALogP 4.68, HBA 3, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 24926 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): Cc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: BXDJGNOSYSCKOH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.47, ALogP 5.36, HBA 3, HBD 1, PSA 41.1, QED 0.39
Compound (SMILES): COCCN=C(S)N(Cc1cccs1)Cc1cc2cccc(C)c2nc1O
InChIKey: LNXARVBHNZSENW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.56, ALogP 4.24, HBA 5, HBD 2, PSA 57.95, QED 0.27
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)cc1
InChIKey: YLSOOXYUYNXLHY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.9, ALogP 5.15, HBA 6, HBD 0, PSA 67.39, QED 0.43
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c1
InChIKey: YZWBSZSEHJWMLL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.49, ALogP 4.78, HBA 6, HBD 1, PSA 68.52, QED 0.33
Compound (SMILES): Cc1cccc2c1NC1(CCCC1)CC2C.Cl
InChIKey: ZEKDRIRSSFZBGE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 215.34, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1
InChIKey: LBTLSQODCZROMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.5, ALogP 3.67, HBA 8, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(Cl)cc1OCC(=O)O
InChIKey: WSHVWEFJROOJBT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.31, ALogP 5.24, HBA 5, HBD 2, PSA 88.1, QED 0.51
Compound (SMILES): Cl.O=C(CN1CCN(C2CCCCC2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: YRQVEUIYULFGLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.53, ALogP 4.24, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C1NCC2=C1C(c1ccc(Br)cc1)Nc1ccccc1N2
InChIKey: XTCBCPULZXYFEY-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 356.22, ALogP 3.41, HBA 3, HBD 3, PSA 53.16, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2ccccc2OCc2ccccc2F)cc1
InChIKey: CJNRJNMFHHUHLP-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.45, ALogP 3.66, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): CCOC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12
InChIKey: ARZPOSGSZYWULA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 4.64, HBA 5, HBD 1, PSA 76.18, QED 0.71
Compound (SMILES): CCCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1
InChIKey: VDKXNOUYGDWBJN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.5, ALogP 3.21, HBA 5, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccncc2)c1
InChIKey: HWIVMSALCWVYRG-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 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1Cl
InChIKey: MPEKVVQKODQYJT-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 327.71, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): N#Cc1ccc2ccn(CC(=O)NCc3ccccc3)c2c1
InChIKey: WUOFHEMNQXYJIG-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 289.34, ALogP 2.83, HBA 3, HBD 1, PSA 57.82, QED 0.8
Compound (SMILES): O=[N+]([O-])/C(=C\Nc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: QYRGUXBFECNJSG-GXDHUFHOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.77, ALogP 3.3, HBA 5, HBD 1, PSA 89.31, QED 0.67
Compound (SMILES): Cc1ccc(CNc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc1
InChIKey: MHUHKDJQYTYZAC-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. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.92, ALogP 4.74, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)c1
InChIKey: OQGIAHZWLGZLDM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 369.44, ALogP 3.87, HBA 2, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): Cc1ccc2nc(NCCO)nc(-c3ccccc3)c2c1
InChIKey: NNZSBOUIZQFZHD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.34, ALogP 3.01, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CC(C)(NC(=O)c1cc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BGAXRZWTGLDGQJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 14103 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.73, ALogP 2.79, HBA 3, HBD 3, PSA 86.63, QED 0.81
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccccc3)c2CS1
InChIKey: IPKOCZSDVPANMQ-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 296.39, ALogP 3.89, HBA 4, HBD 1, PSA 56.91, QED 0.87