lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: VKOAAJSDVIPIJD-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 395.84, ALogP 4.6, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC(=O)OC1CSC2c3ccccc3C(=O)N2Cc2sccc21
InChIKey: FGEJKORVRVLUJI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.45, ALogP 3.75, HBA 5, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=c1n(Cc2cc3c(cc2Cl)OCO3)c(=O)n2n1CC[C@H]1/C(=N\OCc3ccccc3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12
InChIKey: OFANGNFUSNKWLW-ICBRJBJWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 526.93, ALogP 1.52, HBA 11, HBD 1, PSA 121.74, QED 0.39
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1S(=O)(=O)C2)N1CCN(Cc2ccccc2)CC1
InChIKey: VFGMEMBJAIXGTA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.57, ALogP 3.66, HBA 5, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCCN(Cc2ccncc2)C1
InChIKey: UAHLWUCQZFMPGH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 338.45, ALogP 3.47, HBA 4, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): O=C(Cn1c2ccccc2c2nc3n(c(=O)c21)CCS3)Nc1ccccc1C(F)(F)F
InChIKey: URMVDBRFNKFWQR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 444.44, ALogP 4.11, HBA 6, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1
InChIKey: XNAWZRIMGMVBNH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.44, ALogP 3.12, HBA 6, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): CCCOc1ccc(CN2C(=O)C(=O)c3cccc(C)c32)cc1
InChIKey: RSGPKVLSRLPEID-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 309.37, ALogP 3.51, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1N1CCN(c2ccc(F)cc2)CC1
InChIKey: IVXPSFZQMJOBRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 4.24, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2cc(-c3cc(C)no3)ccc2CC)cc1
InChIKey: JAQNENPDJAEDSC-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 400.5, ALogP 4.44, HBA 5, HBD 0, PSA 72.64, QED 0.59
Compound (SMILES): COCC/N=C1/OC(=O)N2C(=O)C3=C4[C@@H](C[C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]5[C@H]4[C@@]12Cc1ccccc1)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]1[C@H]3C
InChIKey: SKRBEHBCALIUCP-GPVFTSSUSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 712.76, ALogP 4.2, HBA 9, HBD 0, PSA 142.96, QED 0.26
Compound (SMILES): CCC(=O)NNC(=S)NC(=O)c1ccccc1
InChIKey: AUAHLIBWGDCGLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.31, ALogP 0.73, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)c1
InChIKey: JBEJGUICLIXZNX-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 484.62, ALogP 5.58, HBA 7, HBD 1, PSA 89.27, QED 0.34
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1
InChIKey: WIPMIILWOXYZRD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.32, ALogP 3.81, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CN1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)NCC1CC1
InChIKey: PQSGCFSWCAQAFP-FUHWJXTLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.4, ALogP 2.38, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Brc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1
InChIKey: JCGZWQHALLXIAJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.34, ALogP 3.74, HBA 5, HBD 1, PSA 42.32, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: RSUXVMLPXMHCNY-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 393.87, ALogP 5.42, HBA 3, HBD 1, PSA 59.16, QED 0.6
Compound (SMILES): CCc1nc(S)c(C#N)c2c1CCCC2
InChIKey: SCLRLTJBDNRRCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 218.32, ALogP 2.68, HBA 3, HBD 1, PSA 36.68, QED 0.74
Compound (SMILES): CCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1
InChIKey: XHFVKURISNJMFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.3, ALogP 3.85, HBA 4, HBD 1, PSA 59.67, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIKey: IXJDYUALRPUIEL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.33, ALogP 2.35, HBA 4, HBD 2, PSA 92.42, QED 0.82
Compound (SMILES): COc1ccc(-c2cc(C#N)nc(N3CCNCC3)n2)cc1
InChIKey: NFSMEYMZCSXINM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.35, ALogP 1.43, HBA 6, HBD 1, PSA 74.07, QED 0.92
Compound (SMILES): COc1cccc(-c2nnc(NC(C)=O)o2)c1
InChIKey: OIZVPDOCJZLONF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.23, ALogP 1.7, HBA 5, HBD 1, PSA 77.25, QED 0.87
Compound (SMILES): CCCCOc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(C)cc2)C3=O)cc1
InChIKey: LXXFEJUXBVSTDS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.58, ALogP 4.35, HBA 5, HBD 1, PSA 76.46, QED 0.48
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccc3ccccc3c2)cc(C(F)(F)F)n1
InChIKey: CKGWZCSHFVAWNB-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 0, PSA 59.92, QED 0.66
Compound (SMILES): CN(Cc1cnn(C)c1)C(=O)c1sc2cccc(Cl)c2c1Cl
InChIKey: PEBMZSMRLDIGGT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.26, ALogP 4.21, HBA 4, HBD 0, PSA 38.13, QED 0.71
Compound (SMILES): COc1cccc(CN=C(S)NC2CCCC2)c1
InChIKey: UNJYAAUFLKZGAJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.39, ALogP 3.01, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): COc1cccc(C(=O)N2c3ccc(C)cc3C(C)(c3ccccc3)CC2(C)C)c1
InChIKey: TYVDXXLIGWGCPF-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 399.53, ALogP 6.14, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): CCOc1ccc2nc(NC(=O)NC3CCCCC3)sc2c1
InChIKey: QKSMMTXJKVNQMY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.43, ALogP 4.15, HBA 4, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)C2Cc3ccccc3N2C(=O)c2ccccc2)cc1OC
InChIKey: AKSDKKQUCSAQMA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.45, ALogP 3.91, HBA 4, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): COC(=O)c1cc(C)nc2c1c(=O)nc(SCc1cccc(C(F)(F)F)c1)n2C1CC1
InChIKey: YPDFGEJTCGVTDV-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 449.45, ALogP 4.53, HBA 7, HBD 0, PSA 74.08, QED 0.32
Compound (SMILES): COc1ccc(-n2c(CCC(=O)O)ccc2-c2ccccc2)cc1
InChIKey: UPILSVKHKRZQFJ-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 321.38, ALogP 4.17, HBA 3, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccccc1
InChIKey: ZPFPCICSGHYZIR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.38, ALogP 2.99, HBA 5, HBD 0, PSA 69.15, QED 0.74
Compound (SMILES): NC(CSCc1ccccc1Cl)C(=O)O
InChIKey: ZKPXDUAUIBAONY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.73, ALogP 1.99, HBA 3, HBD 2, PSA 63.32, QED 0.83
Compound (SMILES): Cc1c(NC(=O)c2cccs2)cccc1-c1nc2ccccc2s1
InChIKey: ZNWFDKFUAJNZRK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.47, ALogP 5.59, HBA 4, HBD 1, PSA 41.99, QED 0.52
Compound (SMILES): COC(=O)C1=NN(c2cccc(C)c2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: ACEPQLXHSXYKNL-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 393.4, ALogP 1.91, HBA 7, HBD 0, PSA 88.51, QED 0.58
Compound (SMILES): Cc1c2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c2c(C)n1Cc1cccc(Cl)c1
InChIKey: CZMJGZGBTGMXTP-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 452.92, ALogP 3.97, HBA 5, HBD 1, PSA 68.92, QED 0.48
Compound (SMILES): CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)s2)cc1
InChIKey: VPHQGWNFFPVDQX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 530.7, ALogP 5.18, HBA 8, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cnccn3)cn2)cc1
InChIKey: QASYMIWZQSATSI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.35, ALogP 2.38, HBA 6, HBD 2, PSA 106.1, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1
InChIKey: SPHWHUUORWKFGS-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 321.42, ALogP 3.86, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COC(=O)c1c(NC(=O)c2nn(C)cc2Cl)sc2c1CCCC2
InChIKey: VXGYSHUXSLXNGW-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 353.83, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.86
Compound (SMILES): COc1ccc(OC)c(C2C(C(N)=O)=C(C)Nc3nc(-c4cccc(Cl)c4)nn32)c1
InChIKey: TZMAKOQJXCURSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.88, ALogP 3.39, HBA 7, HBD 2, PSA 104.29, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)C(C)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: UBWVOUHXTRPDDH-DHZHZOJOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.35, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): COc1ccc(Oc2cc(C)c3cccc(C)c3n2)cc1
InChIKey: LMJNOIVZHRPHEQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.34, ALogP 4.65, HBA 3, HBD 0, PSA 31.35, QED 0.7
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc12
InChIKey: JGULBJWZLOWMMI-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 540.67, ALogP 4.09, HBA 8, HBD 3, PSA 113.93, QED 0.21
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIKey: MXDFVCANPDCWIV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 486.58, ALogP 3.28, HBA 7, HBD 2, PSA 125.54, QED 0.53
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3cccc(C)c3)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: MJXIRSADUMYCND-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 567.68, ALogP 5.23, HBA 10, HBD 1, PSA 108.46, QED 0.19
Compound (SMILES): C=CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: CRZRMTKHWKFDMB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.39, ALogP 3.66, HBA 5, HBD 1, PSA 86.49, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)CC1
InChIKey: SYTLPPGRKFUIAN-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 427.38, ALogP 3.19, HBA 6, HBD 0, PSA 85.11, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)cc1
InChIKey: XGFFMESCQNUWFZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.52, ALogP 5.24, HBA 6, HBD 3, PSA 116.59, QED 0.32
Compound (SMILES): CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: VTQGVLJZPVITEX-SJHOIFEDSA-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 579.7, ALogP 5.07, HBA 7, HBD 1, PSA 84.24, QED 0.31
Compound (SMILES): O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)OC2C3C=CC(C3)C12
InChIKey: JXTBELKWIIAVQB-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 362.27, ALogP 4.14, HBA 3, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CCC(C)OC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QKVLYKHAWFEXEY-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 368.48, ALogP 4.26, HBA 4, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: IBWKIBXAAMZWKM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.48, ALogP 2.44, HBA 6, HBD 1, PSA 95.91, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: SJIOALXXAYPXOA-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.31, ALogP 3.36, HBA 5, HBD 0, PSA 78.67, QED 0.35
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: LQCUSIXNFFYSHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.47, ALogP 3.55, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): Cc1cccc(C)c1OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O
InChIKey: YKLKQIKUUSJQGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.43, ALogP 2.65, HBA 4, HBD 0, PSA 63.68, QED 0.36
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)cc1
InChIKey: UJOOOKPILFYCEC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 3.06, HBA 8, HBD 0, PSA 102.92, QED 0.53
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc12
InChIKey: BFBNJCRFLCGEHP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.35, ALogP 3.19, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
InChIKey: KVGXTXZEQPNKTC-RUDMXATFSA-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 413.78, ALogP 4.56, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1
InChIKey: HXTYONDTJBEKNC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.37, ALogP 3.45, HBA 6, HBD 0, PSA 52.96, QED 0.57
Compound (SMILES): CCc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(C)(=O)=O
InChIKey: LRFQCXAOZRPFPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.52, ALogP 2.5, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): NC1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-OBLUMXEWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): CNC(=O)CN1C(=O)CSc2ncccc21
InChIKey: JCQPLQJVANABTJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 237.28, ALogP 0.27, HBA 4, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): O=C(c1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1
InChIKey: IPAGRZOFUZAOND-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 334.33, ALogP 2.04, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: IASXHRHDCHGJKJ-SLFJGLOGSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.71, ALogP 5.15, HBA 4, HBD 3, PSA 77.76, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)NNC(=O)c1ccco1
InChIKey: CKDWVSBLXKYKRO-AATRIKPKSA-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 305.31, ALogP 1.22, HBA 5, HBD 3, PSA 96.51, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)OCCOc1ccccc1Br
InChIKey: FGSMMMUZEPXRHN-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 336.19, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1
InChIKey: CFLLQWJEQUQDJC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.49, ALogP 3.27, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2ccc(C)cc2)CC1
InChIKey: DYAFTNMEZYIWGH-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 289.38, ALogP 2.34, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1cccc(N2C(S)=C(C#N)C(=O)NC2c2cccs2)c1
InChIKey: VECVEWJXYSMHEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 327.43, ALogP 3.36, HBA 5, HBD 2, PSA 56.13, QED 0.83
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCC3=CCCCC3)CC2)c(C)o1
InChIKey: GHWSCRJQPKVFRZ-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 421.59, ALogP 5.18, HBA 4, HBD 1, PSA 58.37, QED 0.63
Compound (SMILES): O=C(NCCc1ccncc1)c1ccccc1F
InChIKey: HQJMILNSKHZGJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.27, ALogP 2.19, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O
InChIKey: SOTZZNBULJJBNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.39, ALogP -0.01, HBA 9, HBD 0, PSA 91.36, QED 0.72
Compound (SMILES): CCc1nn(CC(=O)NCc2ccc(C)cc2)c(=O)c2cc3occc3n12
InChIKey: MGIYGBOPFKPFET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.43, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)NCc1cccs1
InChIKey: OONAVOVTLVDPQU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.49, ALogP 2.62, HBA 7, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N(C)C)nc32)c1
InChIKey: SXBIVAHGNQZSFF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.44, ALogP 2.98, HBA 7, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1
InChIKey: VEDHJDUOGFBORQ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.4, ALogP 1.84, HBA 5, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21
InChIKey: DGGCMRLNBJCGGO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.86, ALogP 3.55, HBA 4, HBD 0, PSA 24.3, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: WTDZSHPUDUFDSK-BBTUJRGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.85, HBA 4, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)C(C#N)=C(N)O1
InChIKey: ZEHTUBUZWUKNAN-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.42, ALogP 3.57, HBA 6, HBD 1, PSA 85.34, QED 0.85
Compound (SMILES): CCN(c1ccccc1)c1nc2ccsc2c(=O)s1
InChIKey: NFCRWKNWRAOKQC-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 288.4, ALogP 3.88, HBA 5, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: NRUQTYPHYOUYNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 428.53, ALogP 4.36, HBA 6, HBD 1, PSA 69.26, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ZLJZMAJCNNXMFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.94, ALogP 3.8, HBA 7, HBD 1, PSA 110.97, QED 0.52
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccc(Sc4ccc(C)cc4)o3)C(=O)N=C2S1
InChIKey: QEMOGOQRJFTSIM-KTVYXKAUSA-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 381.48, ALogP 4.91, HBA 5, HBD 1, PSA 69.66, QED 0.77
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2c(s1)CSC2
InChIKey: VYMBTBUYXYNWEA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.46, ALogP 1.95, HBA 5, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCNc1nc(NC(C)(C)C)nc(SC(C(C)=O)C(C)=O)n1
InChIKey: AJKLTOXJWZAGFC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.44, ALogP 2.15, HBA 8, HBD 2, PSA 96.87, QED 0.58
Compound (SMILES): COc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1.O.[Br-]
InChIKey: AVIVOHVZRNCPTE-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.41, ALogP 3.55, HBA 3, HBD 0, PSA 18.04, QED 0.69
Compound (SMILES): COc1ccccc1Oc1nc2c(C)cccn2c(=O)c1/C=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: RPKCVDBHCKXICI-SAPNQHFASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.47, ALogP 4.74, HBA 7, HBD 1, PSA 105.3, QED 0.39