lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNC(=O)Cn1nc(C(F)(F)F)cc1C
InChIKey: BWVQUXBPGPGFOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.24, ALogP 0.97, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): Cn1ccc2c([N+](=O)[O-])cccc2c1=O
InChIKey: ZJFKSSNHLIRRHQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.19, ALogP 1.45, HBA 4, HBD 0, PSA 65.14, QED 0.52
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: YCRYGXDGCVKKNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.43, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
InChIKey: PMODJMYAKREISB-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 430.48, ALogP 2.51, HBA 7, HBD 1, PSA 107.61, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1
InChIKey: CHCBLPOWQIZKFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.58, ALogP 5.24, HBA 5, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2ccncc2)cc1
InChIKey: KRYDNUGQCOQTPL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.32, ALogP 3.32, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): CC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1
InChIKey: UYWIRUMRINNODQ-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 359.45, ALogP 2.7, HBA 5, HBD 1, PSA 78.84, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: AUTUDPBMJAOGQU-HKUYNNGSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.42, ALogP 4.85, HBA 2, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: SAGWJOHJTFYXJF-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 358.43, ALogP 3.83, HBA 6, HBD 1, PSA 86.07, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIKey: YBUYLNJZNUDBCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.72, ALogP 4.01, HBA 4, HBD 2, PSA 92.05, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: KDUMZIGQMYGKEF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 514.56, ALogP 2.05, HBA 8, HBD 2, PSA 154.9, QED 0.51
Compound (SMILES): COC(=O)C(Cc1ccccc1)NC(=O)CCCC(=O)NCc1cccc(OC)c1
InChIKey: VMNNSTLWPDPQOW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.38, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1cc(-c2nc(Cc3c(F)cccc3Cl)no2)cc(OC)c1OC
InChIKey: OPUFBTAQUJYJJP-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 378.79, ALogP 4.15, HBA 6, HBD 0, PSA 66.61, QED 0.64
Compound (SMILES): CCCCN(CC)C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: DMSOQEPSDXSENU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 438.62, ALogP 3.42, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2cccnc2)cc1
InChIKey: HAQCXCTWMIRXBW-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 377.47, ALogP 1.85, HBA 5, HBD 2, PSA 97.39, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCC1
InChIKey: VIOOTFTYGDMEGE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.33, ALogP 3.29, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: MPTKPCRRQZIYSZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.38, ALogP 3.25, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): O=C(N/C(=C/c1cccs1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: IROAFOTXKWTDFL-DTQAZKPQSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 342.42, ALogP 2.38, HBA 4, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COCCn1c(SCC(=O)NNC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: XGOLCEOMPSLVMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 1.6, HBA 7, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(Cl)c2)CCCCC3)cc1
InChIKey: UBQABKXIGGRIBG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.01, ALogP 6.11, HBA 4, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): CCc1ccc(CN2CC(C(=O)O)CC2=O)cc1
InChIKey: YLEUWWPOJSSBGF-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 247.29, ALogP 1.68, HBA 2, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/c2ccc(OCC)cc2)sc2c1CCC2
InChIKey: JXJFPMRVCDNHGK-JLHYYAGUSA-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 385.49, ALogP 4.46, HBA 5, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CC(=O)C1=NN(c2ccccc2)C(c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1.CC(C)O
InChIKey: YARRXEHLWANGIZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.53, ALogP 4.18, HBA 8, HBD 0, PSA 66.84, QED 0.55
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc4c(c3)CCN4C(=O)c3ccc(F)cc3)[nH]c2c1
InChIKey: DZCWGGYTZSQRRL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 443.48, ALogP 4.45, HBA 3, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: QBLBLNUUNUHPDS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.45, ALogP 2.38, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2ccccc2)s1)NCc1ccco1
InChIKey: MQWFOGGPLACSNV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 374.45, ALogP 2.79, HBA 7, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CCCN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1
InChIKey: MITHIUBSAMMSKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.51, ALogP 1.89, HBA 8, HBD 1, PSA 117.38, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc2c(c1)OCO2
InChIKey: NLPNKJLUZRGCEB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3ccccc3)nc3cc(Cl)ccc23)CC1
InChIKey: RUKVVRUYECLGHI-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 71642.2 nM (pChEMBL 4.139999866485596)
Descriptors: MW 482.97, ALogP 4.6, HBA 5, HBD 0, PSA 66.4, QED 0.43
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)N2N=C(c3ccc(OC)cc3OC)CC2c2ccccc2O)n1
InChIKey: MATQYOWSMMPEIR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.47, ALogP 3.53, HBA 9, HBD 1, PSA 132.32, QED 0.42
Compound (SMILES): CN1CCc2c(c3c(n2C)CCN(C)C3c2ccc(F)cc2)C1c1ccc(F)cc1.Cl
InChIKey: UFZCIAGIQFOLAN-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 407.51, ALogP 4.46, HBA 3, HBD 0, PSA 11.41, QED 0.62
Compound (SMILES): COc1ccc2c(C)cc(SCc3c(C)noc3C)nc2c1
InChIKey: YEBZZBFCHJNCKE-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 314.41, ALogP 4.45, HBA 5, HBD 0, PSA 48.15, QED 0.67
Compound (SMILES): C=CCn1c(SCc2c(C)noc2C)nnc1C1COc2ccccc2O1
InChIKey: TYQNXYVZANKAGG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.46, ALogP 3.87, HBA 8, HBD 0, PSA 75.2, QED 0.47
Compound (SMILES): O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O
InChIKey: MCFLFEAFWPYCGR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.24, ALogP 2.45, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): Cc1cccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)c1
InChIKey: NIUJWQUPGYFGPH-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 487.63, ALogP 4.59, HBA 6, HBD 1, PSA 78.43, QED 0.44
Compound (SMILES): COc1ccc(C)cc1NC(=O)Cn1cnnn1
InChIKey: MRRXGLUWSLHNOO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 247.26, ALogP 0.63, HBA 6, HBD 1, PSA 81.93, QED 0.86
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccc(F)cc2)c2nc3ccccc3nc21
InChIKey: AUPYYZYJKUVTJF-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 426.5, ALogP 4, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: FWZGDTZLSYQNKA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 455.49, ALogP 3.82, HBA 6, HBD 1, PSA 118.85, QED 0.41
Compound (SMILES): CC(C)NC(=O)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: ZPVJAPWBWJJLDA-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 386.27, ALogP 3.15, HBA 4, HBD 1, PSA 76.38, QED 0.86
Compound (SMILES): Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCCOc1ccccc1
InChIKey: JZQRNSHYZQYHHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 374.46, ALogP 2.48, HBA 4, HBD 1, PSA 75.71, QED 0.76
Compound (SMILES): CC(=O)OC1OCCOC1N=C(S)NCc1ccco1
InChIKey: CXFZSCKXTJFRHO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.34, ALogP 0.92, HBA 6, HBD 2, PSA 82.29, QED 0.37
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4C)ncnc23)cc1
InChIKey: NZHSKYSJBFOSKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 4.14, HBA 6, HBD 0, PSA 51.14, QED 0.72
Compound (SMILES): CC(C)CN(CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)CC(C)C
InChIKey: XBFCGTMCTUITNF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.75, ALogP 2.27, HBA 7, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): C=CCCCCCC
InChIKey: KWKAKUADMBZCLK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 112.22, ALogP 3.14, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: NKIRSLHTUJTACL-ZHZULCJRSA-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 377.44, ALogP 2.92, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)CC1
InChIKey: IJLGFYBFRPKELA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.36, ALogP 2.55, HBA 4, HBD 1, PSA 86.79, QED 0.75
Compound (SMILES): Cc1ccccc1CSCCNS(C)(=O)=O
InChIKey: LXUUYWXMNTUPMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.4, ALogP 1.78, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCN(CC2CC=CCC2)CC1
InChIKey: DSFZFXXJVQLURU-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 371.52, ALogP 4.24, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)c1C
InChIKey: MGQVRNUSYVCYLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.48, ALogP 1.88, HBA 6, HBD 2, PSA 125.64, QED 0.52
Compound (SMILES): Oc1ccc2ccccc2c1CNc1cnc2ccccc2c1
InChIKey: LNVSFKTWZHFXGK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.36, ALogP 4.71, HBA 3, HBD 2, PSA 45.15, QED 0.58
Compound (SMILES): CCSc1nnc(-c2ccccc2N)c(O)n1
InChIKey: OCIYLWBDDSEMNP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 1.94, HBA 6, HBD 2, PSA 84.92, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: JZJDNRSLJALEQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.49, ALogP 2.42, HBA 6, HBD 0, PSA 100.83, QED 0.53
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc4c(c3)CCN4C(=O)c3ccc(C)cc3)[nH]c2c1
InChIKey: JDLRJHVOTDPAGR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.62, HBA 3, HBD 2, PSA 74.43, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)C(=O)OC(C(=O)Nc1ccccc1C(=O)O)C2
InChIKey: ONEQFSVBGZRXER-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.32, ALogP 2.41, HBA 4, HBD 2, PSA 92.7, QED 0.85
Compound (SMILES): Cc1nc(-c2cccc(NS(=O)(=O)c3cccc4ccccc34)c2)cs1
InChIKey: JZTLAAXCFCRYMT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.49, ALogP 5.07, HBA 4, HBD 1, PSA 59.06, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3nc(CS(=O)(=O)c4ccccc4)c(C)o3)cc2)c1
InChIKey: OYRXLHRNBNLZNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.55, ALogP 4.56, HBA 6, HBD 1, PSA 98.5, QED 0.4
Compound (SMILES): COc1ccc(-c2csc3ncnc(O)c23)cc1OC
InChIKey: RWLQETKYSDXWBL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.33, ALogP 3.08, HBA 6, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CCC(=O)Nc1ccc2nc(C3CC3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: AALZMEJKDFVAIZ-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 347.42, ALogP 3.67, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1
InChIKey: BYHVZDRLSCCTND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.27, ALogP 2.16, HBA 5, HBD 0, PSA 57.9, QED 0.85
Compound (SMILES): CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1
InChIKey: CJPOEPRRYSQVIK-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 347.42, ALogP 4.31, HBA 5, HBD 1, PSA 83.6, QED 0.76
Compound (SMILES): CCOc1ccc(Oc2cc(N)cc([N+](=O)[O-])c2)cc1
InChIKey: RZFOGVXJSLVPBC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.28, ALogP 3.37, HBA 5, HBD 1, PSA 87.62, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIKey: UQIWGPCEIAKMJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.52, ALogP 3.8, HBA 5, HBD 0, PSA 59.08, QED 0.73
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC(C)C2)cc(Br)c1O
InChIKey: OWDKJMRPVXKRPH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 453.33, ALogP 3.91, HBA 5, HBD 3, PSA 96.89, QED 0.6
Compound (SMILES): CC1(C)CC(N=C(S)NC2CC2)CC(C)(C)N1
InChIKey: FEDRISSSMJJJHU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.43, ALogP 2.33, HBA 2, HBD 3, PSA 36.42, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Cl)nc2ccccc12
InChIKey: PMNCPGLOQSLIID-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N1CCc2ccccc21
InChIKey: YDLQOELKARWXLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.35, ALogP 3.85, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): O=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1ccccc1Cl)C3
InChIKey: KSFUOJXTLZHCLI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.83, ALogP 4.95, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)c1cccnc1
InChIKey: GSUZIMIJGDPDAB-GQCTYLIASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.14, ALogP 4.28, HBA 2, HBD 0, PSA 29.96, QED 0.62
Compound (SMILES): CCN1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1
InChIKey: UYROIEVTOSBRIR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 462.62, ALogP 2.02, HBA 7, HBD 1, PSA 95.75, QED 0.54
Compound (SMILES): Cc1c(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c1oc(=O)c1ccccc12
InChIKey: GZBNEMKYMDNINL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 23242 nM (pChEMBL 4.630000114440918)
Descriptors: MW 422.53, ALogP 4.06, HBA 5, HBD 2, PSA 80.57, QED 0.49
Compound (SMILES): Cn1cc(Cl)c(C(=O)OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n1
InChIKey: ANSVKZLMMGXSOG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.72, ALogP 3.76, HBA 7, HBD 1, PSA 86.11, QED 0.59
Compound (SMILES): O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccco1
InChIKey: IAYFTVLDDWMEDT-XYOKQWHBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.31, ALogP 2.25, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): O=C1N=C(NCc2ccccc2)S/C1=C\c1ccccc1
InChIKey: LVKAALLVKHHHGN-PTNGSMBKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.38, ALogP 3.45, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): CCCCNC(=O)CSc1nc(O)cc(=O)n1C1CCCC1
InChIKey: XWZIYNMPZMNEPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 2.07, HBA 6, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Nc1ccc(O)cc1
InChIKey: MTKYJDFQIRZBSQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.22, ALogP 1.78, HBA 6, HBD 2, PSA 93.22, QED 0.48
Compound (SMILES): O=C(c1ccccc1Br)N1CCN(c2ccccc2)CC1
InChIKey: YFGVKQLXVQJZIP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.24, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)c1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1
InChIKey: RTPGUTIRKLDUEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.43, ALogP 1.75, HBA 5, HBD 1, PSA 53.01, QED 0.81
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc3nc(Cc4ccccc4)nn23)cc1
InChIKey: IWTKJSDWHLLWMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 357.42, ALogP 3.97, HBA 6, HBD 1, PSA 72.18, QED 0.55
Compound (SMILES): CCOc1ccccc1-c1noc(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)n1
InChIKey: ZCSVBKNTJWILSI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 473.53, ALogP 5.81, HBA 8, HBD 0, PSA 78.86, QED 0.26
Compound (SMILES): CCc1cccc(NC(=O)CCc2nc(-c3cccs3)no2)c1
InChIKey: JCEIHXIUBKRJRM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.41, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)c(C)c1
InChIKey: IKUBFGZYUXDDRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.4, ALogP 3.86, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): N#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1
InChIKey: AURCEVGZZLSFSU-MDZDMXLPSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21
InChIKey: ZTIYCLGEMGGKGZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.42, ALogP 3.03, HBA 8, HBD 1, PSA 98.73, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: GGLUURJRYCGAJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 328.32, ALogP 2.87, HBA 4, HBD 2, PSA 109.54, QED 0.6
Compound (SMILES): C/C=C(\C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O
InChIKey: LYUZYPKZQDYMEE-IZZDOVSWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.4, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: NEAXSQKKYNELCG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.72, ALogP 4.07, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1cc(Cn2nnc(-c3ccc(Br)cc3)n2)cc(C)c1O
InChIKey: AVQLGRALAPUFBS-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 359.23, ALogP 3.47, HBA 5, HBD 1, PSA 63.83, QED 0.78