lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: VCJJYHITHOZQBE-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 369.42, ALogP 4.73, HBA 3, HBD 0, PSA 50.52, QED 0.52
Compound (SMILES): OC(COc1ccc(Cl)cc1)CSc1ccccn1
InChIKey: CYLUJDUHSYTCKP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.79, ALogP 3.27, HBA 4, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): O=C(COc1c(Cl)cccc1Cl)Nc1ccccc1N1CCCC1
InChIKey: ZYPUKWCDAMBIET-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 16070 nM (pChEMBL 4.789999961853027)
Descriptors: MW 365.26, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(CSc2nnnn2C)cc1
InChIKey: AZVPFDQJBPONJY-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 220.3, ALogP 1.81, HBA 5, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)NCCCCc1ccccc1
InChIKey: MPMMFFTWGMJFSQ-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 352.26, ALogP 4.51, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): O=C(O)c1ccc2nc3c(nc2c1)-c1ccccc1C3=O
InChIKey: SBMPOUOCMITYEA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.25, ALogP 2.54, HBA 4, HBD 1, PSA 80.15, QED 0.58
Compound (SMILES): CCc1nc(S)c(C#N)c(-c2ccccc2)c1C(=O)OC
InChIKey: IFKFPGMKZWAKND-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 298.37, ALogP 3.26, HBA 5, HBD 1, PSA 62.98, QED 0.7
Compound (SMILES): CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: QQXLIUIMNLAKPS-WOJGMQOQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.44, ALogP 3.3, HBA 5, HBD 0, PSA 59.6, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: WBZMDFUWSGUNDY-XSFVSMFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.41, ALogP 4.31, HBA 3, HBD 2, PSA 71.34, QED 0.67
Compound (SMILES): CCOc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12
InChIKey: VYLAZODFNCTAOZ-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 280.32, ALogP 4.17, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1cc(NC(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccccc1
InChIKey: ZTWSTIIDCNTCQU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.31, ALogP 4.97, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2cc3occc3n12
InChIKey: LPGAALSKSJAAPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 463.49, ALogP 1.88, HBA 9, HBD 0, PSA 94.45, QED 0.45
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)NCc1ccccc1)c1ccccc1
InChIKey: RJLAPSOVENGNIF-CJLVFECKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.46, ALogP 4.1, HBA 4, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): C1=C(CCNc2ncnc3c2cnn3-c2ccccc2)CCCC1
InChIKey: JWIWASBOBFIAPX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)c1
InChIKey: YZKYVGFCFQWCDA-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 473.53, ALogP 2.74, HBA 9, HBD 0, PSA 91.36, QED 0.41
Compound (SMILES): CC1CCCCN1Cc1cccnc1.O=C(O)C(=O)O
InChIKey: RVBDHARVIQDADJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 190.29, ALogP 2.46, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)Nc4cc(C)on4)s3)CC2=O)cc1
InChIKey: IFKILYWTXHDJSC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.55, ALogP 2.87, HBA 9, HBD 2, PSA 130.32, QED 0.4
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIKey: MHHOZDFMCQJKMX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 420.49, ALogP 1.84, HBA 6, HBD 2, PSA 113.62, QED 0.78
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3c(=O)oc4ccc(C)cc4c3s1)CC2
InChIKey: QBSSNIZJAVVWPO-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 449.53, ALogP 5.09, HBA 6, HBD 0, PSA 68.98, QED 0.41
Compound (SMILES): COc1ccc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)c1
InChIKey: DIBJHQYMNIPBOP-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 324.34, ALogP 3.23, HBA 5, HBD 2, PSA 76.6, QED 0.77
Compound (SMILES): CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1
InChIKey: KTWGQSWVCWQAGU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 310.42, ALogP 1.61, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1
InChIKey: LOHBIHVWAMZMCB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.56, ALogP 2.6, HBA 4, HBD 1, PSA 90.03, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1
InChIKey: DCBMPWOHVUQSQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.51, ALogP 3.64, HBA 5, HBD 1, PSA 96.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)c2ccc(OC)c(Br)c2)cc1Br
InChIKey: MFPLDJKNBZRCBS-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 400.07, ALogP 4.46, HBA 3, HBD 0, PSA 35.53, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCc4ccccc43)c3ccccc23)cc1
InChIKey: SACYANIVAVEYTE-CCEZHUSRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 5.27, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): N#Cc1ccc(Sc2nc3ccccc3[nH]2)cc1C#N
InChIKey: UYUPRLAVMWQEKR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 276.32, ALogP 3.46, HBA 4, HBD 1, PSA 76.26, QED 0.78
Compound (SMILES): COc1ccc2c(c1)C=C(C(=O)NCc1cc(Br)ccc1OC)CO2
InChIKey: FYJCGTLYBYEWGU-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 404.26, ALogP 3.56, HBA 4, HBD 1, PSA 56.79, QED 0.83
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCCN(C(=O)C5CCCCC5)C4)nc32)c1
InChIKey: BPELOIYCNAWXDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.57, ALogP 3.88, HBA 7, HBD 1, PSA 97.03, QED 0.65
Compound (SMILES): c1cncc(-c2noc(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIKey: VQFWMSDKWNVPPM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.36, ALogP 3.6, HBA 4, HBD 0, PSA 51.81, QED 0.84
Compound (SMILES): COc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
InChIKey: WFDWCXUCHPFPAX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.38, ALogP 3.25, HBA 7, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2nnc(-c3ccccc3)o2)c1C
InChIKey: GUUPVMQMWBAVRD-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 339.35, ALogP 3.24, HBA 6, HBD 1, PSA 98.08, QED 0.57
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: XKMWYIMATZNWHS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(O)ccc43)c3cccc1c32
InChIKey: KHRFTABMPUFAOC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.54, ALogP 4.6, HBA 5, HBD 2, PSA 99.58, QED 0.55
Compound (SMILES): O=S(=O)(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: PRQXVDBRQXJWOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.48, ALogP 1.93, HBA 5, HBD 1, PSA 96.69, QED 0.82
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccccn1)c1cccs1
InChIKey: UICFILLDXKYFOK-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 413.5, ALogP 2.44, HBA 7, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): O=C(Oc1ccc(-c2nnco2)cc1)c1ccco1
InChIKey: OMQJLFZBYKPLOB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 17610 nM (pChEMBL 4.75)
Descriptors: MW 256.22, ALogP 2.55, HBA 6, HBD 0, PSA 78.36, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIKey: JZUWMWNDAZWNFZ-HNNXBMFYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9890 nM (pChEMBL 5.005000114440918)
Descriptors: MW 400.48, ALogP 3.15, HBA 5, HBD 3, PSA 113.18, QED 0.62
Compound (SMILES): O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1
InChIKey: JDAKJOKHVHDECZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.42, ALogP 3.37, HBA 5, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21
InChIKey: YVQOVDQHEODGTH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 3.31, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): Cc1cccn2c(=O)c(C(=O)NC(C)c3ccccc3)c(O)nc12
InChIKey: VAWPOTPBNGEDFQ-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 323.35, ALogP 2.2, HBA 5, HBD 2, PSA 83.7, QED 0.77
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2-c2c[nH]nc21
InChIKey: JIWOOKVVUNWVMP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 2.81, HBA 4, HBD 1, PSA 68.12, QED 0.64
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2
InChIKey: FRLVTHSQQRTALA-LZCXECNNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.02, ALogP 6.28, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccccc3C)c(C)cc21
InChIKey: WCRQIQPTWOLLQK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.48, ALogP 3.26, HBA 5, HBD 1, PSA 73.1, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ncccn2)c(Cl)c1)c1ccc(Cl)cc1
InChIKey: NKCBAGNSBDJKEU-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 396.26, ALogP 4.38, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(CNCc2ccccc2Cl)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: FQXHNDPJAXTFLP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.88, ALogP 3.21, HBA 6, HBD 3, PSA 122.6, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1
InChIKey: VIEBTCUOVVPUNC-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 410.23, ALogP 5.01, HBA 5, HBD 1, PSA 81.16, QED 0.51
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)CC1
InChIKey: IKLIEKWYIDBECS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 417.49, ALogP 1.88, HBA 8, HBD 0, PSA 89.15, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(-c2nc(N)nc(N)n2)c(O)c(C(C)(C)C)c1
InChIKey: WSCMWXKEFWLVPT-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 15130 nM (pChEMBL 4.820000171661377)
Descriptors: MW 315.42, ALogP 3, HBA 6, HBD 3, PSA 110.94, QED 0.75
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: KJNKBQOVFWNSBZ-HEHNFIMWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 532.56, ALogP 4.14, HBA 9, HBD 1, PSA 123.42, QED 0.26
Compound (SMILES): Cc1ccc(OP(=O)(NCc2ccccc2)Oc2ccc(C)cc2)cc1
InChIKey: PLLYGIBAVIZRLW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.39, ALogP 5.66, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)c2ccnn2C)cc1OC
InChIKey: MLNZRMPMOWUNBG-FNORWQNLSA-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 389.44, ALogP 0.79, HBA 7, HBD 3, PSA 106.51, QED 0.39
Compound (SMILES): FC(F)(F)c1ccc(NCc2nnsc2Cl)cc1
InChIKey: UIAKCYNWQKSPKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.7, ALogP 3.82, HBA 4, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): CCN1C(=S)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIKey: LPKJEWSTAMKGEX-ZDUSSCGKSA-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 358.39, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CCCN1C2=NCCN2c2cc(C)c(C)cc21.Cl
InChIKey: XCXLJSIWRLEEAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 229.33, ALogP 2.71, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: HYTODNJZUWIRIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.95, ALogP 5.96, HBA 4, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)c1
InChIKey: WHYFQDIXMXWQAD-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 428.5, ALogP 2.32, HBA 8, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl
InChIKey: GZQFMIBABLCMQK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.88, ALogP 3.09, HBA 5, HBD 1, PSA 78.72, QED 0.48
Compound (SMILES): Oc1nc(Nc2ccccc2)nc(N2CCCC2)n1
InChIKey: PCRSSMCKONDMHH-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 257.3, ALogP 1.92, HBA 6, HBD 2, PSA 74.17, QED 0.87
Compound (SMILES): COC(=O)c1sc2nc(C)c([N+](=O)[O-])c(C)c2c1N
InChIKey: NJDZJYGVJYAQQG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.29, ALogP 2.19, HBA 7, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O
InChIKey: NVCLSXSHBDFPLR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.36, ALogP 1.8, HBA 6, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): CN(C)c1ccc(C(C#N)c2ccccc2)nn1
InChIKey: GWTNXVVXWAWFKQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67537 nM (pChEMBL 4.170000076293945)
Descriptors: MW 238.29, ALogP 2.2, HBA 4, HBD 0, PSA 52.81, QED 0.82
Compound (SMILES): CCOc1ccc(CC(=O)NNC(=O)/C=C/C(=O)O)cc1
InChIKey: GKULABUPNADCFE-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.29, ALogP 0.42, HBA 4, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)CC1
InChIKey: DIJWTVSSWFXJEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.95, ALogP 2.21, HBA 6, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): Brc1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1
InChIKey: PELALPFFXQJWQP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.3, ALogP 5.14, HBA 3, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): N#CCCn1cc(C(=O)NCc2ccccc2)c(-c2ccc3c(c2)OCCO3)n1
InChIKey: UBPODSVZOAAHQA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.43, ALogP 3.16, HBA 6, HBD 1, PSA 89.17, QED 0.7
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)c1
InChIKey: XKSVUWRXOXCDGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.83, ALogP 5.14, HBA 3, HBD 2, PSA 67.01, QED 0.52
Compound (SMILES): CCOc1cc(S(=O)(=O)NC2CC2)c(OCC)cc1-n1cnnn1
InChIKey: CONXTLGOEPTYKO-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 353.4, ALogP 0.9, HBA 8, HBD 1, PSA 108.23, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: CCAKBSJQJAVJQW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.34, ALogP 2.38, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccccc2N2CCCC2)cccc1[N+](=O)[O-]
InChIKey: AKFVSSJKYYFAJH-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 384.46, ALogP 3.63, HBA 5, HBD 2, PSA 87.51, QED 0.48
Compound (SMILES): O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
InChIKey: KOFJIGALKIKPGU-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 434.49, ALogP 2.98, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): COc1ccc(-c2ccnc(SCC(=O)c3ccc(OC)c(OC)c3)n2)cc1
InChIKey: VFIBTMUVKWGMED-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 396.47, ALogP 4.14, HBA 7, HBD 0, PSA 70.54, QED 0.32
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: CLXVYDNWHUFKJJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.42, ALogP 3.86, HBA 4, HBD 0, PSA 29.02, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(S)o2)c(OC)c1
InChIKey: BUKUWWLSVVGEAD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.27, ALogP 2.04, HBA 6, HBD 1, PSA 57.38, QED 0.83
Compound (SMILES): Cc1cc(O)nc(SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)n1
InChIKey: ZOOONLBCMHMUGR-YBEGLDIGSA-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 355.46, ALogP 3.46, HBA 6, HBD 1, PSA 66.32, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2ccc3c(c2)OCO3)cc1
InChIKey: JQBXBPDBVMWJNI-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 329.38, ALogP 3.2, HBA 5, HBD 0, PSA 48, QED 0.87
Compound (SMILES): Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1
InChIKey: MCMXDPBCCHGEDA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.45, ALogP 5.23, HBA 4, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Cc1ccc2cc(CN(CC3CCCO3)C(S)=Nc3ccccc3)c(O)nc2c1C
InChIKey: KSXPPEJYYGJRFE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.57, ALogP 5.16, HBA 4, HBD 2, PSA 57.95, QED 0.34
Compound (SMILES): Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12
InChIKey: UWZTZMACYCZQHN-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 387.27, ALogP 3.36, HBA 7, HBD 0, PSA 60.9, QED 0.5
Compound (SMILES): COC(=O)C1=C(CN2CCc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: STNXHZAWSYGXEO-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 391.47, ALogP 3.15, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(NC(S)=NC2CCCCC2)cc1
InChIKey: FJGGQZQKALQUTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 302.37, ALogP 4.74, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=S(=O)(c1c(F)cccc1F)N1CCN(C(S)=NCc2ccc3c(c2)OCO3)CC1
InChIKey: RZGCWQDWSZOYDH-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 455.51, ALogP 2.49, HBA 5, HBD 1, PSA 71.44, QED 0.44
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccccc2)N2CCCC32)cc1
InChIKey: NMGOVUSWQPVCMX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.44, ALogP 2.53, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(-c2ccc(F)cc2)o1)c1c(C)n[nH]c1O
InChIKey: IACRSNRLSUSVQH-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 368.37, ALogP 3.74, HBA 5, HBD 4, PSA 110.96, QED 0.44
Compound (SMILES): O=C(c1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: XQSSDKFOXDJRCX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.45, ALogP 4.09, HBA 6, HBD 1, PSA 84.78, QED 0.5
Compound (SMILES): CCSc1nnc(-c2ccc(OC)cc2)o1
InChIKey: RWIXHUVOMHDDPG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.3, ALogP 2.86, HBA 5, HBD 0, PSA 48.15, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1
InChIKey: NALDCJLSQFALCV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.34, ALogP 3.78, HBA 7, HBD 1, PSA 94.05, QED 0.53
Compound (SMILES): Cc1cccc(-c2nnc(-c3cccc(NC(=O)Cc4cccs4)c3)o2)c1
InChIKey: XNHCFLTZPCRTTD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.45, ALogP 4.95, HBA 5, HBD 1, PSA 68.02, QED 0.54