lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCCCCC4)cc32)cc1
InChIKey: HRYDBWNRNGYAJT-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 450.54, ALogP 4.1, HBA 5, HBD 0, PSA 76.15, QED 0.64
Compound (SMILES): CCC(C)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O
InChIKey: MISFWVOXIRKMJD-YFKXAPIDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 3.42, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(CCCC(=O)O)C1
InChIKey: AOIDTYRNPZRICU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.43, ALogP 4.09, HBA 6, HBD 1, PSA 89.21, QED 0.63
Compound (SMILES): Cc1c(NC(=O)c2c(NC(=O)CNC3CC3)sc3c2CCCC3)c(=O)n(-c2ccccc2)n1C.O=C(O)C(=O)O
InChIKey: VRGDNJPXCQEAHH-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 479.61, ALogP 3.37, HBA 7, HBD 3, PSA 97.16, QED 0.48
Compound (SMILES): CCOC(=O)C1=NN(c2ccc(Cl)cc2)/C(=C/C2=NCCc3cc(OC)c(OC)cc32)S1
InChIKey: SPZLGBNVOJVCAE-BKUYFWCQSA-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 471.97, ALogP 4.67, HBA 8, HBD 0, PSA 72.72, QED 0.57
Compound (SMILES): CCc1ccc(NC(=S)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIKey: IZFZPHXRJBSBPW-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 355.51, ALogP 3.78, HBA 3, HBD 1, PSA 27.74, QED 0.84
Compound (SMILES): O=Cc1c(Cl)nc2ccccn2c1=O
InChIKey: VHLHXLJSHPMFCL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 208.6, ALogP 1.16, HBA 4, HBD 0, PSA 51.44, QED 0.52
Compound (SMILES): CCOC(=O)COc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)ccc12
InChIKey: BPOGOQXHEUCRFB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 412.42, ALogP 2.4, HBA 6, HBD 1, PSA 86.63, QED 0.57
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccc(O)c(OC)c2)cc1
InChIKey: QTMNVQYKENLJFC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 453.49, ALogP 3.58, HBA 7, HBD 2, PSA 105.53, QED 0.3
Compound (SMILES): CC(C)(C)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1F
InChIKey: KDMKDTBNDIRHFJ-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 349.45, ALogP 1.72, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: WXEKJQZETAOJBS-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 462.53, ALogP 5.08, HBA 6, HBD 2, PSA 113.12, QED 0.39
Compound (SMILES): C=CCOc1ccc(CNc2nn[nH]n2)cc1OC
InChIKey: SFULIGHYOIDXRO-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 261.29, ALogP 1.39, HBA 6, HBD 2, PSA 84.95, QED 0.73
Compound (SMILES): Cc1cnn(-c2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1
InChIKey: MRCTUTQYAXBAGP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 310.75, ALogP 2.94, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCSCc2ccco2)cc1
InChIKey: NVYAFTXOTCYVBS-RMKNXTFCSA-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 317.41, ALogP 3.35, HBA 4, HBD 1, PSA 51.47, QED 0.6
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: DORUFEBPUPGXPT-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 394.48, ALogP 2.33, HBA 6, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): Cc1cc(Sc2nc(NC(C)C)nc(NC(C)C)n2)nc(Cl)n1
InChIKey: VEPGLIZYYQDXHB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 353.88, ALogP 3.42, HBA 8, HBD 2, PSA 88.51, QED 0.6
Compound (SMILES): C=CCNC(=O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: UTFPYFQTMUNJSN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 2.97, HBA 4, HBD 1, PSA 62.55, QED 0.82
Compound (SMILES): COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1ccc2c(c1)OCO2
InChIKey: YXEFOJWYQVJLJK-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.36, ALogP 1.85, HBA 7, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): O=C(CSc1nnc(-c2csc3c2CCCC3)o1)Nc1ccccc1
InChIKey: GKKQFKDNACKZOK-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 371.49, ALogP 4.41, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: LQOFJEXLVIWFLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.81, ALogP 2.45, HBA 4, HBD 2, PSA 76.02, QED 0.83
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: QIVWLUXRJPUQBX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.35, ALogP 0.78, HBA 4, HBD 0, PSA 70.83, QED 0.82
Compound (SMILES): COc1ccc2c(C)c(C(=O)O)oc2c1
InChIKey: CQZZSFNTQLCLJF-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 206.2, ALogP 2.45, HBA 3, HBD 1, PSA 59.67, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)C[n+]2ccn(C3=C([O-])c4ccccc4C3=O)c2)cc1
InChIKey: BKLCLPKXFLEDSN-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 359.39, ALogP 1.61, HBA 4, HBD 1, PSA 78.04, QED 0.72
Compound (SMILES): O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2
InChIKey: QAJSCHRUFKSMAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.49, ALogP 4.12, HBA 6, HBD 1, PSA 77.52, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIKey: VQEXMJIEVJAZFR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.59, ALogP 3.79, HBA 7, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): COCC(COCCCNC(=O)Nc1ccc(Br)cc1)OC
InChIKey: PBLKEPUESQCABM-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 375.26, ALogP 2.64, HBA 4, HBD 2, PSA 68.82, QED 0.62
Compound (SMILES): CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1
InChIKey: YRMWNJJGZIIGOS-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 323.44, ALogP 3.31, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)NC(C)C)ccc12
InChIKey: IVCDHJCWFYYRJK-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 333.34, ALogP 1.55, HBA 6, HBD 1, PSA 94.84, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1
InChIKey: UVGQCXVGBXAKND-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.91, ALogP 4.69, HBA 6, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NCc1cccs1
InChIKey: AYLZUGOIWKGONM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.95, ALogP 2.66, HBA 6, HBD 1, PSA 92.78, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)c(O)c12
InChIKey: IHNVIGMYLGNLIA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.16, ALogP 2.84, HBA 5, HBD 2, PSA 71.69, QED 0.66
Compound (SMILES): CCC(C)Nc1nc(-c2cccc(OC)c2O)nc2ccccc12
InChIKey: NVUNWZYFZHBYIH-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.74
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIKey: FXZYHKONSVVMGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.32, ALogP 2.33, HBA 5, HBD 1, PSA 85.09, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CC1c1ccccc1
InChIKey: FSAFBQPXLUMRDP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.33, ALogP 2.43, HBA 2, HBD 0, PSA 37.15, QED 0.79
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YYBXQIJFQKAUSG-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 2.34, HBA 5, HBD 1, PSA 65.79, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1
InChIKey: UWLKFGFYBKJASW-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 9418 nM (pChEMBL 5.03000020980835)
Descriptors: MW 244.25, ALogP 2.94, HBA 4, HBD 0, PSA 56.51, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc2ncsc2c1
InChIKey: SLCTZCSIQHRSEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.21, ALogP 4.31, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): Cc1nc(NCCc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
InChIKey: AFIUPYKIMYCNLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 3.13, HBA 5, HBD 1, PSA 91.85, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2ccccc2Cl)ns1)c1ccc(Cl)cc1
InChIKey: HHNHZSCXQDXOBQ-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 381.31, ALogP 5.49, HBA 5, HBD 0, PSA 42.85, QED 0.43
Compound (SMILES): O=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S
InChIKey: PARGEQAQDUDZEM-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 280.35, ALogP 3.7, HBA 4, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCOCC1)n2CCc1ccccc1
InChIKey: VTLFRQSZVYSVRS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 1.09, HBA 8, HBD 1, PSA 85.15, QED 0.58
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=NNC(=O)c1ccccn1)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: QETDMSGRWNHKSN-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 529.69, ALogP 4.69, HBA 7, HBD 1, PSA 79.29, QED 0.24
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: PGXXASGVJSODES-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.37, ALogP 3.4, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1
InChIKey: SFGSHOHJBFCCJK-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.44, ALogP 2.43, HBA 7, HBD 2, PSA 102.44, QED 0.77
Compound (SMILES): CCn1c(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21
InChIKey: WAWROLBZXUSKFC-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 404.92, ALogP 3.22, HBA 5, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2ccc(Cl)c(C)c2)cc1OC
InChIKey: FSVXCAROPJLGDP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499, ALogP 4.37, HBA 9, HBD 2, PSA 117.18, QED 0.28
Compound (SMILES): COCCCn1c(N)c(C(=O)NCc2ccco2)c2nc3ccccc3nc21
InChIKey: KUNOEYOQGANRCO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 53036.7 nM (pChEMBL 4.28000020980835)
Descriptors: MW 379.42, ALogP 2.73, HBA 7, HBD 2, PSA 108.2, QED 0.48
Compound (SMILES): O=C1NN=C(c2ccc(Cl)cc2)CC1c1c[nH]c2ccccc12
InChIKey: NTUAOINAOPHOSG-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 323.78, ALogP 3.83, HBA 2, HBD 2, PSA 57.25, QED 0.74
Compound (SMILES): Cc1ccc(OCCCCn2cnc3ccccc32)c(C)c1.O=C(O)C(=O)O
InChIKey: SZQSTRCCPNSFDF-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)CCC1=O
InChIKey: DZKWRYRNICKKAN-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.68, ALogP 3.81, HBA 3, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc(SCC3CNC(=O)O3)n2-c2ccc(Cl)cc2)c1
InChIKey: IVPDRFFCXFEXTK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.89, ALogP 4.1, HBA 6, HBD 1, PSA 69.04, QED 0.65
Compound (SMILES): COc1cccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)c1
InChIKey: DODCJVQUGAOGRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.47, ALogP 3.1, HBA 7, HBD 1, PSA 78.15, QED 0.53
Compound (SMILES): CC1CCN(C(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)CC1
InChIKey: XWSIGLCYJMCRDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.49, ALogP 4.94, HBA 4, HBD 0, PSA 50.5, QED 0.49
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NCC(=O)OCC
InChIKey: WGPBULALSGYWRC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.91, ALogP 2.47, HBA 8, HBD 1, PSA 95.34, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)N2CCC(=O)N2)cc1
InChIKey: COGQOZBEXNPTGS-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 219.24, ALogP 1.26, HBA 2, HBD 2, PSA 61.44, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc2F)c1
InChIKey: OHGIOLFLGHEXGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.45, ALogP 3.17, HBA 6, HBD 2, PSA 106.87, QED 0.56
Compound (SMILES): Cn1cnnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: SPUWUSRRRBXRLW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.33, ALogP 2.27, HBA 5, HBD 1, PSA 63.57, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CC(O)CC1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIKey: RXWCKHUWCAVZQG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.83, ALogP 2.44, HBA 6, HBD 1, PSA 93.14, QED 0.63
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1C
InChIKey: FTOHXGMCTGFPPF-UXMLFEQVSA-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 544.61, ALogP 3.09, HBA 10, HBD 1, PSA 139.94, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnnn2-c2ccc3c(c2)OCO3)cc1C
InChIKey: VJOXAQPOKKHEJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.43, ALogP 2.74, HBA 8, HBD 1, PSA 91.16, QED 0.68
Compound (SMILES): O=C(CSc1ccccn1)Nc1ccccc1F
InChIKey: VCWPYQBUIFTEFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC1CCN(C(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: DARAMXBEDDVHBC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 367.48, ALogP 3.14, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): O=C(NN=C1CCCCCC1)NC1CCCCC1
InChIKey: UKOPALCYTNVVBN-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 251.37, ALogP 3.33, HBA 2, HBD 2, PSA 53.49, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: YYKNZNUZGUIRSH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 276.38, ALogP 2.39, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CCn1c(SCc2ccccc2C#N)nnc1-c1cc(Br)ccc1O
InChIKey: JNEZRHXHCSMZEA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.33, ALogP 4.76, HBA 6, HBD 1, PSA 74.73, QED 0.45
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(=O)sc2ccccc21
InChIKey: QCIZVEVRDJBWFW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(C(=O)CCCn3cncn3)C2)cc1
InChIKey: LQOVCLSBMFHFDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.49, ALogP 2.9, HBA 6, HBD 0, PSA 68.09, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)nc2)cc1
InChIKey: BLVSYDCQAWEQRV-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 313.36, ALogP 2.94, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): CCC(C)NC(=O)C1CCC(=O)N1Cc1ccc(C)cc1
InChIKey: QIOQITZOTWFCGE-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 288.39, ALogP 2.4, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CN1C(=O)c2cccc3c(S(=O)(=O)NCCc4ccccc4)ccc1c23
InChIKey: GRHVTUHAGLXFGL-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 366.44, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)cs1
InChIKey: ARUQEWOHEIUHCP-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 329.3, ALogP 2.55, HBA 4, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: OLLOGQJEBUSSNE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.45, ALogP 3.51, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): COCCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(OC)cc1
InChIKey: WEMVAEVCUVOTGC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.54, ALogP 3.07, HBA 8, HBD 1, PSA 78.27, QED 0.51
Compound (SMILES): C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: ARCGSTOFFXSCJR-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.27, ALogP 1.07, HBA 6, HBD 0, PSA 80.16, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1
InChIKey: WUYGTBLDBVQCEJ-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 295.37, ALogP 1, HBA 6, HBD 0, PSA 80.98, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)/C(Cl)=C\c2ccccc2)cc1
InChIKey: SLKMURUPAIWMIW-RVDMUPIBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.75, ALogP 4.21, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ccncn1)C(Cl)(Cl)Cl
InChIKey: XUDXPPUNNVWLHL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.68, ALogP 3.43, HBA 4, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): O=C1CCC(C(=O)N2CCCCO2)CN1CCc1ccccc1
InChIKey: JPIZMBITWLJEOW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 316.4, ALogP 2.02, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOc1ccc(N2C(=O)C(Cl)=C(Nc3ccccc3O)C2=O)cc1
InChIKey: BVOGXNNZAFBHMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.78, ALogP 3.23, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CCc1ccc(C2=NN(CCC(=O)N3CCC4(CC3)OCCO4)C(=O)CC2)cc1
InChIKey: TTXYAGZHOGNSOT-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 399.49, ALogP 2.33, HBA 5, HBD 0, PSA 71.44, QED 0.76
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIKey: WWLQRKAJQCHHFO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 3.09, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
InChIKey: PNPVEQGZCBWKQV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: VCXQPXLAECQIKZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 335.75, ALogP 0.67, HBA 7, HBD 1, PSA 103.34, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: KGRZXKVVBCVGDE-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 361.23, ALogP 5.13, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1F
InChIKey: FQTFCURIUIHRLB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.9, ALogP 4.24, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: FUCIAIPGZRXNGA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.46, ALogP 3.92, HBA 8, HBD 1, PSA 95.32, QED 0.44
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIKey: OQCVVNVMHPXYPQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.57, ALogP 2.69, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): CCCCn1cc(SCC(=O)O)c2ccccc21
InChIKey: RXNKIWUNAVPYPG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.36, ALogP 3.62, HBA 3, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1
InChIKey: BNEVHZDJSBSDRX-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 262.36, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.71