lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)c1.Cl
InChIKey: VGDONDIPQDVHHO-AAGWESIMSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 363.51, ALogP 3.65, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: ZICQKNIWGUYGEG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.65, ALogP 3.97, HBA 6, HBD 2, PSA 101.05, QED 0.55
Compound (SMILES): CCCOc1[nH]cnc2c3cc(OC)ccc3nc1-2
InChIKey: ILNSVFIBSASUGJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 257.29, ALogP 2.86, HBA 4, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): CC(C)(C)c1nnc(N=C(S)Nc2ccccc2)s1
InChIKey: DAIZSDINGBOXEC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.43, ALogP 3.87, HBA 4, HBD 2, PSA 50.17, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc(Cl)c1
InChIKey: QPPOTWCKNUADRF-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 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1
InChIKey: UWFXHUAWLKBYJL-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 317.35, ALogP 3.75, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)cc1
InChIKey: USSFJBLITXZJNJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8699 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CC1
InChIKey: JISPYCVOTAXLGG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 278.33, ALogP 1.56, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccc(C)cc1)O2
InChIKey: WJKQIJKAMZWJDI-SXGWCWSVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 3.4, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c3ccccc23)cc1
InChIKey: KLNHIIYKFBCQQB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2c(C(=O)O)[nH]c3ccccc23)ccc1F
InChIKey: FXLCPIXYGZTZFN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.36, ALogP 3.11, HBA 3, HBD 3, PSA 99.26, QED 0.67
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCCC(CNS(=O)(=O)c3cccs3)C2)o1
InChIKey: VPXLYCDQZHKCFN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.56, ALogP 2.29, HBA 6, HBD 2, PSA 99.85, QED 0.7
Compound (SMILES): O=C(NC1CC1)c1cccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)c1
InChIKey: WMRSBWNPYOETMB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.43, ALogP 3.55, HBA 6, HBD 2, PSA 85.37, QED 0.7
Compound (SMILES): O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NCC1CCCO1
InChIKey: AELNLBKKXUXFIK-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 368.48, ALogP 3.7, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc[nH]cc-3n2)c(OC)c1
InChIKey: UKPLCFDXRFALEE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.4, ALogP 2.66, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): CN(C)c1ccnc(Oc2ccc(Cl)cc2)c1C#N
InChIKey: DIKNWBKZSAJDIQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.72, ALogP 3.46, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1cccc(C(F)(F)F)c1)C2
InChIKey: GLXPMUFQXRHRCJ-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 312.33, ALogP 3.06, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COc1cccc2cc(-c3nnc(SCC(=O)NCCc4ccccc4)n3C)oc12
InChIKey: DQNOJLQWZADNAC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.51, ALogP 3.69, HBA 7, HBD 1, PSA 82.18, QED 0.44
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: OHQAIXCTAYTORP-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 465.58, ALogP 3.45, HBA 7, HBD 1, PSA 90.29, QED 0.28
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(F)cc1)Cc1nc(O)c2ccccc2n1
InChIKey: GGTFLDPTFNBCMW-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 353.4, ALogP 3.66, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): CCc1ccc(S(=O)(=O)NCCc2csc(-c3cccnc3)n2)s1
InChIKey: PLLGEZOJAVPRJN-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 379.53, ALogP 3.35, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12
InChIKey: UJBRRGUQDYTTLV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.44, ALogP 1.69, HBA 7, HBD 0, PSA 93.06, QED 0.49
Compound (SMILES): CCc1nc(SCC(=O)NCc2ccc(F)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: CGIHGKTXADUZON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.47, ALogP 1.14, HBA 8, HBD 1, PSA 98.88, QED 0.48
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIKey: YWLVCZANHNKSDY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.31, ALogP 4.89, HBA 5, HBD 0, PSA 52.08, QED 0.33
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)C2COc3ccccc3O2)c1
InChIKey: VFDMVJDIOBKLBW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.38, ALogP 3.26, HBA 5, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1cc(Cl)ccc1Cl
InChIKey: XVCRJNXQICMDCG-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 304.16, ALogP 2.58, HBA 4, HBD 1, PSA 71.95, QED 0.95
Compound (SMILES): O=C(c1cccc(F)c1)N(Cc1nc(O)c2ccccc2n1)C1CCCC1
InChIKey: QWXUZAPBRFVNMG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.41, ALogP 4.06, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1
InChIKey: DPWHNEPAIMFQQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.42, ALogP 2.52, HBA 6, HBD 1, PSA 86.69, QED 0.72
Compound (SMILES): Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1
InChIKey: TYQWIGAIJAUOMY-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 266.3, ALogP 3.62, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): Cl.ClCCNc1nc2cc(Cl)ccc2[nH]1
InChIKey: NGTFHHQKWIKBAH-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 230.1, ALogP 2.87, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): C=C1c2cc3c(cc2N=C(S)N1Cc1ccccc1)OCO3
InChIKey: TYWJRVSGRQNHTN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.82, HBA 4, HBD 1, PSA 34.06, QED 0.86
Compound (SMILES): CC(NC(=O)NC1CCCCC1)C(c1cccs1)N1CCOCC1
InChIKey: JXQDXOUUPUBPEF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.52, ALogP 3.14, HBA 4, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): O=C(O)/C=C/C(=O)NCCC1=CCCCC1
InChIKey: DUMIYBZROAZLRP-VOTSOKGWSA-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 agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 223.27, ALogP 1.63, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): O=C(c1cccs1)N(Cc1ccco1)c1nc(-c2ccc(F)cc2)cs1
InChIKey: HHBDBYBKEQQHTC-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 384.46, ALogP 5.45, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): Cn1cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: SOXIRJNQWGKXTK-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 354.43, ALogP 3.32, HBA 5, HBD 1, PSA 52.49, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(OC)cc3OC)c(=O)c3c(C)c(C)sc32)cc1
InChIKey: YXGLXOBRKHSRGS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.56, ALogP 3.5, HBA 9, HBD 1, PSA 100.79, QED 0.42
Compound (SMILES): Cc1cc2c(NCCc3ccccc3)ncnc2s1.Cl
InChIKey: DMSUFDHUTCTWCM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.37, ALogP 3.65, HBA 4, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cl.O=C(CCN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2
InChIKey: GMNLYMNZAZXKBT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 323.39, ALogP 3.09, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)s1
InChIKey: UAGCIHQTIFQPPO-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 465.56, ALogP 3.17, HBA 7, HBD 3, PSA 113.08, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCC1
InChIKey: IGAFVKINHLXYDC-MDZDMXLPSA-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 282.34, ALogP 3.53, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1c(C)noc1C
InChIKey: YYSINBRUXGNGFI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459.52, ALogP 3.53, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): Cc1ccc(OCCN2CCN(C(=O)CCC(=O)Nc3nnc(CC(C)C)s3)CC2)cc1
InChIKey: KFLFICIWAFVLSI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.62, ALogP 2.99, HBA 7, HBD 1, PSA 87.66, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)OC(C)CNC(=O)Oc2cccc(C)c2)cc1
InChIKey: KPPROVOBVMYODX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.4, ALogP 4.03, HBA 4, HBD 2, PSA 76.66, QED 0.86
Compound (SMILES): O=C(Nc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)c1ccco1
InChIKey: CGJDYGOEQBTHDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.49, ALogP 4.39, HBA 4, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): COc1cc(C2=NOC(C(=O)Nc3ccc(C)cc3)C2)cc(OC)c1OC
InChIKey: MHCAWPKVZGNVOS-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 370.41, ALogP 3.15, HBA 6, HBD 1, PSA 78.38, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
InChIKey: OVDITOBSSBFBGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.45, ALogP 4.4, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: RPDQWSPFUXFSKS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.39, ALogP 2.87, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CCN=C(S)NNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12
InChIKey: MJRMHIGKPHYMAU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.47, ALogP 3.45, HBA 4, HBD 3, PSA 75.61, QED 0.28
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1
InChIKey: KJDJULNZKOWFNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.98, ALogP 4.4, HBA 8, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Cc1cc(C)n2c(SCCC(C)C)nnc2n1
InChIKey: JGSCDJWILLJBCG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.37, ALogP 2.88, HBA 5, HBD 0, PSA 43.08, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C(C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: GQWZTKXVILGAJN-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 513.38, ALogP 4.44, HBA 5, HBD 0, PSA 83.99, QED 0.32
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: FSWUAQZEVKOTLN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 440.55, ALogP 2.72, HBA 6, HBD 1, PSA 93.51, QED 0.66
Compound (SMILES): Cc1cc(C)n2ncc(S(=O)(=O)c3ccccc3)c2n1
InChIKey: DERQCQDVQZMDRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 287.34, ALogP 2.18, HBA 5, HBD 0, PSA 64.33, QED 0.72
Compound (SMILES): OC1=C2Sc3ccccc3N=C2CCC1
InChIKey: XJXYLZFUETZNSH-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 217.29, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccccc1OCC(=O)N1CCOCC1
InChIKey: MRLJBASOVPJJIA-JXAWBTAJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 1.39, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(C)(=O)=O)cc1
InChIKey: WYWATJNJJOMPKD-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 378.45, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2Cc2ccccc2)cc1
InChIKey: IYEWEFIQEMRHQO-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 423.47, ALogP 3.97, HBA 6, HBD 0, PSA 66.12, QED 0.41
Compound (SMILES): Cc1ccc(C(c2nnnn2CS(=O)(=O)c2ccc(C)cc2)N2CCC(C(N)=O)CC2)cc1
InChIKey: NGTDHSLPFZRYBX-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 468.58, ALogP 2.01, HBA 8, HBD 1, PSA 124.07, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CC(c2ccccc2)c2ccco2)cc1
InChIKey: SHQUFGBVFJLWPW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.38, ALogP 4.45, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): O=C(NCc1cccs1)c1cc2ccccc2o1
InChIKey: MAUAEOZNWWVTLW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 257.31, ALogP 3.42, HBA 3, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)n3c(nc4ccccc43)N2)cc1
InChIKey: FKHABTCSCRGVTR-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 320.35, ALogP 2.81, HBA 5, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Cc2ccccc2F)c([N+](=O)[O-])c1)N1CCCCCC1
InChIKey: VPJFNSYGVXXQIB-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 420.46, ALogP 3.72, HBA 5, HBD 0, PSA 97.59, QED 0.54
Compound (SMILES): Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCCC2)c1C
InChIKey: BPHUVPJEWMUIOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.47, ALogP 4.74, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1
InChIKey: BWFOEVJBINVQOD-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 441.51, ALogP 2.62, HBA 7, HBD 0, PSA 92.95, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1
InChIKey: DNNBIHASUBCTSS-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 344.39, ALogP 3.35, HBA 6, HBD 1, PSA 73.59, QED 0.74
Compound (SMILES): O=C(c1ccco1)N1CCN=C1SCc1ccccc1Cl
InChIKey: VKADVNQPILSEDF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 320.8, ALogP 3.68, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)s1
InChIKey: GGCCLTQQEYHOSR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.97, ALogP 1.53, HBA 9, HBD 2, PSA 127.51, QED 0.64
Compound (SMILES): Clc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1
InChIKey: YOLSZCDGNJWZDU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 267.72, ALogP 3.63, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1
InChIKey: SUJMTUICLIKJNI-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 456.39, ALogP 4.74, HBA 3, HBD 2, PSA 75.27, QED 0.33
Compound (SMILES): COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1
InChIKey: QQSVIXZIBFAJFQ-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 432.48, ALogP 4.36, HBA 10, HBD 1, PSA 108.64, QED 0.33
Compound (SMILES): CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RHCSRIZWNIZTNG-UKTHLTGXSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.61, QED 0.88
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(CCNC(=O)OC(C)(C)C)o2)c1
InChIKey: VFCKFONCDNMMDG-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 406.51, ALogP 3.48, HBA 7, HBD 2, PSA 106.35, QED 0.68
Compound (SMILES): NNC(=O)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: GZEPGQARAYQUPR-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 293.33, ALogP 2.42, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)C(C)(C)C)cc1
InChIKey: ATZAIINDMGRDPW-ZHACJKMWSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.35, ALogP 3.4, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): OC(CNCc1ccccc1F)(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MEZDYAUFXCCUST-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.38, ALogP 4.13, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: XXHYXCQVZAHSFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 519.65, ALogP 5.21, HBA 6, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): CCCCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: XETFHGWKLVTXRA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.49, ALogP 4.51, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): COC(=O)CNC(c1ccccc1)c1cc(Br)ccc1NC(=O)CCN1CCOCC1
InChIKey: BGDYWGHYOLNDJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.4, ALogP 2.96, HBA 6, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(OC)c(OC)c2)n1
InChIKey: YMJKWKQWOMYDND-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 322.36, ALogP 3.84, HBA 5, HBD 0, PSA 53.47, QED 0.71
Compound (SMILES): c1ccc(Nc2nc3ccccc3[nH]2)nc1
InChIKey: REINGBIPBAXWTB-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 210.24, ALogP 2.7, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: ULMTUVLFOSIDBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.48, ALogP 2.23, HBA 7, HBD 1, PSA 103.4, QED 0.77
Compound (SMILES): S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZGZISVFFENLHNY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.23, ALogP 3.46, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1
InChIKey: MWFHOPOOFHCROR-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 447.47, ALogP 1.21, HBA 9, HBD 2, PSA 143.24, QED 0.37
Compound (SMILES): COc1cccc(OC)c1C1=NCC(=O)Nc2c1oc1ccc(Br)cc21
InChIKey: JXRJQDLLAXFTQZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 415.24, ALogP 4, HBA 5, HBD 1, PSA 73.06, QED 0.7
Compound (SMILES): CCCc1c(C)nc2nc3ccccc3n2c1O
InChIKey: RRGJPTFGPMMATJ-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 241.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: SMWKEUKJWUQZTR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.38, ALogP 4.74, HBA 4, HBD 1, PSA 50.7, QED 0.59
Compound (SMILES): C=CCSc1nnc(Cc2cc(O)nc(O)n2)n1-c1cc(C)ccc1C
InChIKey: RTSRRSYBTPIYRS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.45, ALogP 2.95, HBA 8, HBD 2, PSA 96.95, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nnc(SCC(=O)NC3CCCc4ccccc43)s2)cc1
InChIKey: GMTVFJPHGZFZFG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.57, ALogP 4.88, HBA 6, HBD 2, PSA 66.91, QED 0.57