lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)OC(=O)c3ccccc32)ccc1O
InChIKey: CPBJMKMKNCRKQB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.38, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): O=C(CN1CCC(NC(=O)c2cccc(F)c2)CC1)NCc1cccs1
InChIKey: AQQWNOWCPCKGHG-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 375.47, ALogP 2.4, HBA 4, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCOc1ccccc1C
InChIKey: QOEWZIRAVRQCMX-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 388.9, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)nn1)c1ccccc1
InChIKey: OXQQUABXROAUOP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 320.37, ALogP 1.11, HBA 6, HBD 1, PSA 84.42, QED 0.91
Compound (SMILES): Cc1ccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl
InChIKey: MZODSMHNBDIZRA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.89, ALogP 2.82, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)OCCO3)oc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: FIDKBTPTWRNUJL-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 448.54, ALogP 2.89, HBA 6, HBD 0, PSA 89.29, QED 0.72
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)O)ncnc4c3cc2CO1
InChIKey: SMEFTQRZRAECCR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.45, ALogP 3.27, HBA 7, HBD 1, PSA 85.2, QED 0.57
Compound (SMILES): Cc1ccccc1Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: HHYUUSWXKVESNX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.46, ALogP 3.59, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O
InChIKey: IMQSKDBKBINNLB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.25, ALogP 4, HBA 5, HBD 0, PSA 100.83, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(NCCc3ccccc3)o2)cc1OC
InChIKey: ZSEJGISWUBZZHW-PKNBQFBNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.43, ALogP 4.39, HBA 6, HBD 1, PSA 80.31, QED 0.63
Compound (SMILES): Cc1cccc2nc(CSCc3ccco3)cn12
InChIKey: CYWMXGBFAQKKHN-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 258.35, ALogP 3.67, HBA 4, HBD 0, PSA 30.44, QED 0.72
Compound (SMILES): CCOC(=O)C1CCN(c2c(C(=O)c3ccccc3)cnc3ccc(CC)cc23)CC1
InChIKey: QVPOIEPJIJMPNY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.52, ALogP 4.81, HBA 5, HBD 0, PSA 59.5, QED 0.43
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: ZLPUPIDNKKKYES-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 289.29, ALogP 2.25, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2ccc(C(F)(F)F)cc2)[C@@H]4c2ccccc2)C3c2ccc(Cl)nc2)cc1
InChIKey: GILJITCPTQRDDJ-NVWLLVNRSA-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 603.08, ALogP 8.23, HBA 4, HBD 0, PSA 42.43, QED 0.16
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc(C(C)C)c2)c1
InChIKey: JMVMHHLBUPGJQX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 4244 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.48, ALogP 4.22, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: KGGSARGPGNKQGW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.44, ALogP 3.17, HBA 4, HBD 2, PSA 75.27, QED 0.82
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F
InChIKey: ZSYWQRMOGXJHLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.41, ALogP 1.18, HBA 8, HBD 1, PSA 125.07, QED 0.33
Compound (SMILES): O=C(CSc1nnc(O)nc1O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QGWYRCYMVUUWQS-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 408.4, ALogP 1.79, HBA 9, HBD 3, PSA 142.37, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCN(Cc2ccc(F)cc2)C1
InChIKey: CPIGJJVUIMHDJX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.82, ALogP 4.18, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCc2ccccc2)C1=O
InChIKey: GXIZQLYKQSKVLN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.44, ALogP 1.99, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)cc1C
InChIKey: RFSBKVYHKLYBOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.5, ALogP 3.59, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: XOXHILFPRYWFOD-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 284.73, ALogP 1.51, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: KUGSONPQWLBSRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.9, ALogP 5.36, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCCCC3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: HGDMJIWPZPPBIU-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 474.55, ALogP 4.89, HBA 5, HBD 0, PSA 67.67, QED 0.64
Compound (SMILES): CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1
InChIKey: DGJFFCHPEZHJML-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.61, ALogP 2.73, HBA 8, HBD 1, PSA 127.15, QED 0.54
Compound (SMILES): CC(C)[C@@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CNCC[C@H]1N
InChIKey: HFOFAMDSRJTPLZ-ARHYENKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 848.05, ALogP 2.19, HBA 9, HBD 9, PSA 258.15, QED 0.08
Compound (SMILES): Cn1c(CN2CCCCC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21
InChIKey: NKNZOUPSBBNCQV-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13493.21 nM (pChEMBL 4.869999885559082)
Descriptors: MW 382.9, ALogP 4.46, HBA 4, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QELTZFHOJUGTRT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.64, ALogP 2.74, HBA 8, HBD 1, PSA 97.19, QED 0.5
Compound (SMILES): CCCc1cc(=O)oc2c(CNc3ccc(OCC)cc3)c(O)ccc12.Cl
InChIKey: PHEAQGGOADKQLV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.42, ALogP 4.46, HBA 5, HBD 2, PSA 71.7, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)N2CCCC2)cc1Cl
InChIKey: WGTDAEFTOHMJOY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.72, ALogP 3.28, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)c3ccccc3)cnc12
InChIKey: XZYWRLOTAFMTAN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.42, ALogP 3.51, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3COc4ccccc4O3)C2=O)cc1
InChIKey: JLXJZVIFHCHJSG-XDHOZWIPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.48, ALogP 2.69, HBA 7, HBD 1, PSA 94.17, QED 0.69
Compound (SMILES): CN=C(S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DCYNWWMJVSFZQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.37, ALogP 3.59, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc3ncccc3o2)cc1
InChIKey: RXTOPPXZOCIENA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.45, ALogP 3.91, HBA 7, HBD 1, PSA 94.32, QED 0.49
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc1Cn1nnc2ccccc21
InChIKey: IBZGWYBEXRUJTO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.55, ALogP 5.57, HBA 6, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)c(=O)c1ccccc1n2CCCC(=O)Nc1ccc(C)c(F)c1
InChIKey: OTIPVRGFDWRYHZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.47, ALogP 5.33, HBA 3, HBD 1, PSA 51.1, QED 0.46
Compound (SMILES): COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: BJKGQODYLJQOBA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 282.25, ALogP 1.95, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIKey: RTFWRYAZYPECIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.35, ALogP 3.43, HBA 5, HBD 0, PSA 51.24, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)C1CCN(c2nc3ccccc3[nH]2)CC1
InChIKey: CWRUUVMTUJPDLH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.28, ALogP 4.32, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): CC(C)Nc1nc(Cl)nc(NC2CCCCC2)n1
InChIKey: XROJXFOXCKFAEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 269.78, ALogP 3.09, HBA 5, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1
InChIKey: AGIJOBNKVLXAMW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 2.84, HBA 5, HBD 2, PSA 80.03, QED 0.7
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: AOLWEGDAALZQCW-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 333.39, ALogP 4.47, HBA 2, HBD 2, PSA 61.44, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2ccccc2O)cn2c(=O)c3c(C)c(C)sc3nc12
InChIKey: SJMJCEGOCSMTOZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.46, ALogP 3.64, HBA 8, HBD 1, PSA 97.97, QED 0.4
Compound (SMILES): Cc1ccc2[nH]c(CCc3nc4cc(C)ccc4[nH]3)nc2c1.Cl
InChIKey: QQHFARBICKOTRW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 290.37, ALogP 3.84, HBA 2, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: VOLCWHFFNBBUHL-QRVBRYPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.38, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1ccc(CCC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: LJNNRAMZWPEVNK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.31, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3ccccn3)CC2=O)cc1
InChIKey: IPWXXXFZAGQTSB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 325.37, ALogP 2.47, HBA 4, HBD 1, PSA 71.53, QED 0.92
Compound (SMILES): Cc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccco2)c1
InChIKey: IHIJQFUFLCFTMF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.97, ALogP 4.16, HBA 4, HBD 1, PSA 40.88, QED 0.69
Compound (SMILES): CC1CCCCN1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1
InChIKey: RIWNBWGSJTWCOI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.78, HBA 5, HBD 0, PSA 85.82, QED 0.61
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1nncs1
InChIKey: HXTTZPRRADQPJR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.39, ALogP 2.53, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): O=C(CC(=O)c1ccncc1)c1ccccc1
InChIKey: ALJURYJXCXVZFN-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02809
Assay: Inhibition of human recombinant LH1 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.25, ALogP 2.54, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): CCOc1ccccc1N1CCN(Cc2c[nH]nc2-c2ccc(F)cc2)CC1
InChIKey: TXHDMRAYYSONQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.47, ALogP 3.94, HBA 4, HBD 1, PSA 44.39, QED 0.7
Compound (SMILES): COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F
InChIKey: PJDXUMJBKKWCEJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.79, ALogP 4.71, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CC(C)(O)c1[nH]c2cc(C(F)(F)F)ccc2c1C(C)(C)O
InChIKey: KUXOHSYMVFSHQE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.31, ALogP 3.64, HBA 2, HBD 3, PSA 56.25, QED 0.79
Compound (SMILES): CN(Cc1cccs1)C(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: QECNJTNORJMXFF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7810 nM (pChEMBL 5.10699987411499)
Descriptors: MW 358.38, ALogP 2.02, HBA 7, HBD 0, PSA 98.34, QED 0.51
Compound (SMILES): O=C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1
InChIKey: SDGIIGLUEZOMSI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.32, ALogP 0.54, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cn1nccc1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: GLVPHPAZXGGSST-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 325.42, ALogP 2.79, HBA 5, HBD 1, PSA 64.74, QED 0.94
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3)s2)cc1
InChIKey: HBRRRCSUKVKSQH-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 = 3162277.7 nM (pChEMBL 2.5)
Descriptors: MW 371.49, ALogP 4.25, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CC(=O)c1cn(C)c(=O)c2ccccc12
InChIKey: BWTVJDLQTMYNEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 201.22, ALogP 1.74, HBA 3, HBD 0, PSA 39.07, QED 0.66
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C
InChIKey: KEUSYJXOEXEMSW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.71, ALogP 2.57, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: BBWJAMMPZWRYBV-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 303.34, ALogP 2.59, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)CC1
InChIKey: WQCHTUGIAWAOBS-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 488.01, ALogP 2.44, HBA 6, HBD 0, PSA 96.46, QED 0.61
Compound (SMILES): O=C(O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: UUYLMIJNUNRUSM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.8, ALogP 3.16, HBA 6, HBD 1, PSA 80.9, QED 0.71
Compound (SMILES): CC(=O)N1CCN(CC(=O)c2ccc(Br)cc2)CC1.Cl
InChIKey: GEHHERUTMNEKAU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.21, ALogP 1.8, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCc1ccc(CNc2ccc3c(c2)ncn3C(C)(C)C)cc1
InChIKey: VPAKCAAWYQQFFA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.44, ALogP 4.97, HBA 3, HBD 1, PSA 29.85, QED 0.74
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)cc1
InChIKey: WTRNVEKJBPADMF-JYRVWZFOSA-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 387.37, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.36
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: WUGFUBUKFVAKOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.43, ALogP 2.38, HBA 5, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc(S(=O)(=O)N(C)C3CCCCC3)ccc21
InChIKey: IPWLMMYPYKYDHN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 564.75, ALogP 4.55, HBA 6, HBD 0, PSA 82.93, QED 0.44
Compound (SMILES): COc1cc(C(=O)Nc2nccs2)c(Br)c(OC)c1OC
InChIKey: FJILMXKJBSDUEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.23, ALogP 3.18, HBA 6, HBD 1, PSA 69.68, QED 0.87
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: SMRJRHVRJGOCKF-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.57, ALogP 4.81, HBA 6, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2c1C.Cl
InChIKey: CPRKHSQKGOIFRA-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 550.75, ALogP 5.33, HBA 6, HBD 0, PSA 73.82, QED 0.27
Compound (SMILES): CC(=O)c1cccc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: HPUMYSGFRNJSJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.45, ALogP 5.47, HBA 6, HBD 1, PSA 85.09, QED 0.21
Compound (SMILES): Cc1nc2cc(-c3cccc(F)c3)nn2c(C)c1CCC(=O)NCCc1ccccc1
InChIKey: IBSAXNMXIIBVKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): CCOc1ccc2nc(N3CCC(C(=O)Nc4nnc(CC)s4)CC3)sc2c1
InChIKey: DLEWAKWLNUOJBF-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 417.56, ALogP 3.96, HBA 8, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: LCFWDEDFGYEOSX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.81, ALogP 2.04, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): O=c1c2ccc(O)cc2sn1C1CCCC1
InChIKey: RZEPNZGXSMEBKA-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1620]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.88, HBA 4, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2
InChIKey: NNYYTGWRPGMYKV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 466.54, ALogP 2.38, HBA 8, HBD 1, PSA 111.24, QED 0.62
Compound (SMILES): CC(C)CC1CCCCC1OC(=O)C[N+]1(C)CCCCC1.[I-]
InChIKey: KAPDALONSPMLTG-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.48, ALogP 3.77, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CN(C)C(CNC(=O)c1cc(Br)ccc1Cl)c1ccco1
InChIKey: LHQNNFQZLGCNMC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.66, ALogP 3.73, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1ccccc1CC2
InChIKey: RENLREMUAMZAKE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.35, ALogP 3.06, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CN(C(=O)CSc1nncc2ccccc12)C1CCCCC1
InChIKey: CILQWUBJDAKXPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.44, ALogP 3.51, HBA 4, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
InChIKey: KMOKBGBFMIXDLG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.27, ALogP 2.34, HBA 6, HBD 1, PSA 99.93, QED 0.67
Compound (SMILES): CCCOc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCc1ccccc1
InChIKey: ICOJOLMSUJRHHA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.44, ALogP 3.85, HBA 4, HBD 2, PSA 76.66, QED 0.72
Compound (SMILES): CCc1cc2c(COC(=O)c3cccc(NS(C)(=O)=O)c3)cc(=O)oc2cc1O
InChIKey: MJOXSKOLCWLMJU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.44, ALogP 2.79, HBA 7, HBD 2, PSA 122.91, QED 0.47
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1
InChIKey: KNWCZRXQURNYDN-MDZDMXLPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.46, ALogP 4.21, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(N2CCCC2)n1-c1ccc(Cl)cc1
InChIKey: WNAUAGDIWFTDRG-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 325.8, ALogP 3.64, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)cc(CN(Cc1ccco1)S(=O)(=O)c1ccccc1)c1nnnn12
InChIKey: MYDQDNLRMVTWHJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.49, ALogP 3.57, HBA 7, HBD 0, PSA 93.6, QED 0.41
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Cl)c(S(=O)(=O)N(CC)c2ccccc2)c1
InChIKey: BCOMZZFIDUXKCH-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 573.92, ALogP 5.52, HBA 5, HBD 1, PSA 92.78, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1
InChIKey: PYWSRRYMWFSKDC-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 423.49, ALogP 4.32, HBA 5, HBD 0, PSA 80.75, QED 0.32
Compound (SMILES): COc1ccc(NC(S)=NCc2ccccn2)cc1OC
InChIKey: XVMJDYTUYWQZCN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 303.39, ALogP 3, HBA 4, HBD 2, PSA 55.74, QED 0.51