lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl
InChIKey: MNUNBRNTBHPPCX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.01, ALogP 6.03, HBA 6, HBD 3, PSA 97.28, QED 0.28
Compound (SMILES): Cc1cc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2cc1C
InChIKey: ZXFVMVBFFMHLDY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 2.74, HBA 7, HBD 2, PSA 78.33, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2cccc(N=C(S)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: ZZSFCBBJINONKU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 515.51, ALogP 7.18, HBA 3, HBD 4, PSA 61.67, QED 0.13
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1
InChIKey: VIKGGMVBPDFZFM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.34, ALogP 2.1, HBA 6, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)c1
InChIKey: VEEXTAKKUURUIA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.52, ALogP 2.24, HBA 6, HBD 2, PSA 121.46, QED 0.67
Compound (SMILES): Cc1cccc2nc3c(O)n(CCN4CCNCC4)cnc-3c12
InChIKey: MRGCNYPEWMKMDZ-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 311.39, ALogP 1.46, HBA 6, HBD 2, PSA 66.21, QED 0.77
Compound (SMILES): CC(C)c1ccc(Nc2cc(C(=O)NCc3cccs3)c3ccccc3n2)cc1
InChIKey: RULMSTSETUXJJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.54, ALogP 6.09, HBA 4, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): CS(=O)(=O)CCC(C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: RNNNSLSLNGXKDC-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 463.9, ALogP 2.17, HBA 7, HBD 0, PSA 114.89, QED 0.33
Compound (SMILES): CCC(=O)Nc1nc2cc(OC)ccc2s1
InChIKey: FOOGTHLATJHJFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.3, ALogP 2.65, HBA 4, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: ZTYDZGHYQBIQRV-SOFGYWHQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.32, ALogP 2.85, HBA 5, HBD 1, PSA 73.86, QED 0.69
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=O)Nc1ccc(F)cc1
InChIKey: YWFRZQVGZLTZHX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.44, ALogP 2.91, HBA 6, HBD 3, PSA 133.68, QED 0.44
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)c1ccccc1F)C2
InChIKey: ASZIWDCSTSMRBY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.41, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)C1CCCN(C(=O)NCc2ccccc2)C1
InChIKey: MUSLYYHTOCIXOV-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 366.42, ALogP 3.22, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)CC(=O)Nc1cccc(F)c1
InChIKey: BOHBMQZIXYRNKB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.52, ALogP 2.12, HBA 5, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CC(C)c1ccc(-c2noc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: LQIYQIYPCSUAKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 440.54, ALogP 4.44, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): C=CCn1c(CCCNC(=O)c2ccccc2OC)nc2ccccc21
InChIKey: MKLTWEMMYUPIIE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.43, ALogP 3.59, HBA 4, HBD 1, PSA 56.15, QED 0.5
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(Cl)ccc2C)CC1
InChIKey: ICDOKTYCUPJTPK-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 427.94, ALogP 2.59, HBA 8, HBD 0, PSA 72.2, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)Oc1ccccc1C(=O)N1CCOCC1
InChIKey: CNHPUOKJCUTMLY-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 325.36, ALogP 2.69, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): CC1CN(Cc2cnc(Cl)s2)CC(C)O1
InChIKey: ZDJTWVZXRZKZTD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.76, ALogP 2.41, HBA 4, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12
InChIKey: OHEFTZDADRLJMA-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 436.54, ALogP 2.5, HBA 7, HBD 0, PSA 83.7, QED 0.49
Compound (SMILES): CC1CCCCC1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: IOHVPGUCACLZMB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.94, ALogP 4.74, HBA 3, HBD 2, PSA 41.13, QED 0.75
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N2CCCC(OC)C2)no1
InChIKey: GSCOCNPFOCVSGD-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.83, ALogP 3.17, HBA 6, HBD 0, PSA 74.03, QED 0.77
Compound (SMILES): CCOC(=O)C(=O)NNc1ccc(C)cc1
InChIKey: HKXACQIBBIQSFW-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 222.24, ALogP 1, HBA 4, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1OC
InChIKey: QTEGZSUFNYDOEG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.4, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): CCOC(=O)c1cn(-c2c(Cl)cccc2Cl)c2cc(Cl)c([N+](=O)[O-])cc2c1=O
InChIKey: UZRMNCSSDCWQPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.65, ALogP 5.04, HBA 6, HBD 0, PSA 91.44, QED 0.32
Compound (SMILES): Cc1nc2nonc2c2nccc(O)c12
InChIKey: SSKZSQDHDRTPNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8830 nM (pChEMBL 5.053999900817871)
Descriptors: MW 202.17, ALogP 1.18, HBA 6, HBD 1, PSA 84.93, QED 0.59
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)NCC2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cs1
InChIKey: GMAVHKSKYIVNNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.99, ALogP 3.22, HBA 5, HBD 3, PSA 118.36, QED 0.59
Compound (SMILES): Cc1ccc(Cn2c(C(=O)Nc3ccc(Cl)cc3)cc3sccc32)cc1
InChIKey: BHQDYIJAKZUDJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.9, ALogP 5.97, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(Nc2cccc3ccccc23)c([N+](=O)[O-])c1
InChIKey: BDGZNKMKXGFBIU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.29, ALogP 4.1, HBA 6, HBD 2, PSA 135.61, QED 0.52
Compound (SMILES): Cc1c(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)oc2cc(Br)ccc12
InChIKey: IJVBUGREXJQSCK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 467.36, ALogP 6.01, HBA 4, HBD 0, PSA 49.83, QED 0.35
Compound (SMILES): Cc1cccc(OCCOCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1C
InChIKey: LIDVQEHFVHGDPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.95, ALogP 5.43, HBA 5, HBD 0, PSA 53.35, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)c2ccc3c(c2)OCCO3)o1
InChIKey: GEOIVLFFOUNSTR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.4, ALogP 2.16, HBA 8, HBD 1, PSA 120.62, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(n3c(C)nc4cccnc43)CC2)c(Cl)c1
InChIKey: XIOBQUXSKMZCHQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.88, ALogP 4.57, HBA 4, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): Cc1cc(OCC(=O)Nc2nnc[nH]2)c(C)c(C)c1Br
InChIKey: KDKPGIRUOACYKT-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 339.19, ALogP 2.51, HBA 4, HBD 2, PSA 79.9, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1c(Nc2cc(C)ccc2C)sc(C(=O)c2ccccc2)c1N
InChIKey: XDCKBJGERXTFFZ-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 414.55, ALogP 4.72, HBA 6, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(C(CO)CO)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: QLDPDSYSAXFSCH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.44, ALogP 1.68, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c1
InChIKey: GATJYJFJFPZNRN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 601.64, ALogP 3.47, HBA 10, HBD 2, PSA 140.15, QED 0.38
Compound (SMILES): Cc1ccc(SCC(=O)OCC(=O)NCC2CCCCC2)cc1C
InChIKey: CJWMMTJFQYKGSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.5, ALogP 3.64, HBA 4, HBD 1, PSA 55.4, QED 0.6
Compound (SMILES): COc1cc(NC(=O)CN2C(=O)c3ccccc3Sc3ccc(C(=O)N4CCCC4)cc32)cc(OC)c1
InChIKey: NYHIFFFEXDUIGT-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 517.61, ALogP 4.69, HBA 6, HBD 1, PSA 88.18, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccc(F)cc4)c(C)nn3c2C)c(OC)c1
InChIKey: YVXQEGZQZJEVHD-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.53, ALogP 5.05, HBA 6, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RLOYKOUCSAMCAB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.51, ALogP 3.34, HBA 7, HBD 0, PSA 75.74, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1
InChIKey: WZMCEJWADYCMAQ-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 489.53, ALogP 3.52, HBA 8, HBD 1, PSA 100.79, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3
InChIKey: ALJZHIKFBQFYGK-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 = 1584893.2 nM (pChEMBL 2.799999952316284)
Descriptors: MW 352.48, ALogP 3.01, HBA 7, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ZEOYUBLHMBJJPB-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 481.54, ALogP 1.7, HBA 10, HBD 2, PSA 145.04, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: DSKNDVSZVLTKTC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.39, ALogP 4.1, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1ccc(-c2noc(C3CC(=O)N(c4ccc(C)c(F)c4)C3)n2)c(OC)c1
InChIKey: XKGQYMUHSMZNIU-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 397.41, ALogP 3.72, HBA 6, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)Nc1ccccc1OCc1cc(=O)n2c(C)csc2n1
InChIKey: OCLMRMSWVVRQJQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.48, ALogP 3.9, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCCCC1
InChIKey: JEVIIVDYXRSHMD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.53, ALogP 4, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C(C)N1CCCCC1)c(C)n2C
InChIKey: UDSLDAWTPGHEOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 3.55, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CCc1nnc(SCc2cc(=O)c3cc(F)ccc3[nH]2)[nH]1
InChIKey: BWHSCINAFJQQBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.35, ALogP 2.64, HBA 4, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1
InChIKey: HSKDWOSIUZOGKM-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 360.42, ALogP 3.23, HBA 5, HBD 1, PSA 67.35, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: HIRJXSBJEFPVEY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 2.47, HBA 6, HBD 2, PSA 102.2, QED 0.41
Compound (SMILES): COc1cccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)CS(=O)(=O)C3)c1OC
InChIKey: AIJGIGPDPMBDEB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.51, ALogP 3.19, HBA 7, HBD 1, PSA 99.52, QED 0.65
Compound (SMILES): CCCCNc1nc(Oc2ccc(OCCC)nn2)nc(N(C)C)n1
InChIKey: WQQDNKAKXFFGKT-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 347.42, ALogP 2.52, HBA 9, HBD 1, PSA 98.18, QED 0.65
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIKey: AICJSLYDXZADEW-NHJGUMJVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 498.58, ALogP 3.3, HBA 7, HBD 0, PSA 108.82, QED 0.52
Compound (SMILES): C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-SPLQCWDRSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CCC[C@H](CN[C@@H](CNC)[C@H](C)CC)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AXLWFHULRPHJTF-YSGRDPCXSA-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 455.53, ALogP 5.25, HBA 3, HBD 3, PSA 36.09, QED 0.36
Compound (SMILES): CCOc1ccccc1NC(=O)c1sc(-n2nc(C)c(CCC(C)C)c2C)nc1C
InChIKey: GVQZVKJLBJMAEE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.59, ALogP 5.49, HBA 6, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2CC(=O)NC(C)(C)C
InChIKey: DYZJILQXQSHZHK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 352.44, ALogP 2.63, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): Fc1ccc(Nc2ncncc2-c2ccccc2C(F)(F)F)cc1
InChIKey: KGLWGKSRHOVICM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.29, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): Cc1ccc(OCCSc2nc3ccc(NC(=O)COc4ccc(F)cc4)cc3s2)cc1
InChIKey: APIMETIOIHNETB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.58, ALogP 5.93, HBA 6, HBD 1, PSA 60.45, QED 0.24
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UEEFBRHXFDJPTA-GFFSQCHJSA-J
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): COc1ccc(OC)c(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIKey: MNGITZVWABKTSS-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  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 402.4, ALogP 2.81, HBA 8, HBD 0, PSA 100.37, QED 0.4
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1cc2ccccc2o1
InChIKey: KEVDLSKUMLVMHT-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 433.26, ALogP 6.26, HBA 4, HBD 1, PSA 68.27, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)cc1
InChIKey: CVLHEFWJLMXLSK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.41, ALogP 2.05, HBA 6, HBD 1, PSA 85.99, QED 0.77
Compound (SMILES): COc1ccc(CNc2cc(-c3ccccc3CN(C)C)ncn2)c(OC)c1
InChIKey: HYYQXNZCBNYXFM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 378.48, ALogP 3.83, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1)C(=O)OC
InChIKey: RQQDUNHEZCLFNG-OPRIPAAYSA-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 471.51, ALogP 3.7, HBA 8, HBD 1, PSA 109.39, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(=O)NC(CC(N)=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1
InChIKey: VQZNYDIRIWZDIN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.53, ALogP 3.34, HBA 7, HBD 2, PSA 137.03, QED 0.42
Compound (SMILES): Cc1nn(CCCC(=O)NCc2ccccc2Cl)c(=O)c2nccn12
InChIKey: LBFAMXPTFLEYOL-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 359.82, ALogP 1.95, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CCOc1ccc(CCNc2ncnc3onc(-c4ccc(F)cc4)c23)cc1OCC
InChIKey: AHKGEUGSYCYBEP-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 422.46, ALogP 4.88, HBA 7, HBD 1, PSA 82.3, QED 0.41
Compound (SMILES): Cc1[nH]c(=O)[nH]c(=O)c1C1N2CC3(C(C)C)CN1CC(C(C)C)(C2)C3=O
InChIKey: NHEXKWDLTZAOOK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 360.46, ALogP 0.87, HBA 5, HBD 2, PSA 89.27, QED 0.83
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIKey: FZAKNHFETUWLIC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 433.49, ALogP 1.32, HBA 6, HBD 2, PSA 114.04, QED 0.66
Compound (SMILES): CCc1ccccc1NC(=O)N1CCN(c2cc(-c3noc(C)n3)ccc2C)CC1
InChIKey: KZTUEFTVEMCXJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.27, HBA 5, HBD 1, PSA 74.5, QED 0.7
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NC4CCC(C)CC4)ncn32)s1
InChIKey: IKBASQBPXWTTBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.49, ALogP 2.97, HBA 6, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCOCCn1ccc2c(OCC(=O)Nc3ccc(OC)c(OC)c3)cccc2c1=O
InChIKey: PZLUCCXNASFRHZ-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 426.47, ALogP 3.07, HBA 7, HBD 1, PSA 88.02, QED 0.5
Compound (SMILES): CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C3CCCCC3)nc2s1
InChIKey: CKHGQBOYEXSKHY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 468.58, ALogP 4.37, HBA 8, HBD 1, PSA 102.66, QED 0.49
Compound (SMILES): Cc1ccc(CN2CCc3nc(Nc4ccc5c(c4)OCCO5)ncc3C2)cc1
InChIKey: SDEBEQIQFQOPMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.47, ALogP 3.86, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccsc2)nc2ccccn12
InChIKey: GQMSWWQIJAUEMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccc(C(=O)O)c1
InChIKey: LKMGTRNAOHOJSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.75, ALogP 2.4, HBA 4, HBD 2, PSA 95.94, QED 0.87
Compound (SMILES): CCc1c(C)sc2c1CCN(Cc1cccc(OC)c1)C2c1ccccc1
InChIKey: MQQNMCCYUAIQJJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.55, ALogP 5.78, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NC1CCCCCCC1
InChIKey: WWMUTLNCMBCAGT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.47, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.85