lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: AADBHTMTDNASOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.3, ALogP 2.09, HBA 5, HBD 0, PSA 72.68, QED 0.43
Compound (SMILES): CCC1CCCCN1CCCNC(=O)c1cc2c(O)nc3ccccc3c2n1C
InChIKey: NFVVUWPGKBLSKU-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 394.52, ALogP 3.82, HBA 5, HBD 2, PSA 70.39, QED 0.62
Compound (SMILES): CCOc1ccccc1CNc1ccc(O)cc1
InChIKey: QRHODCFUINANGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 243.31, ALogP 3.4, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)c1
InChIKey: GILGQQWUUFWOKA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.47, ALogP 2.9, HBA 5, HBD 1, PSA 102.22, QED 0.83
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCn2c(=O)oc3ccccc32)c1
InChIKey: UTVYLBUHTWEBQN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.41, ALogP 3.42, HBA 6, HBD 1, PSA 82.7, QED 0.66
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: VSQWMMUDBUEUKV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.33, ALogP 2.67, HBA 6, HBD 1, PSA 73.34, QED 0.94
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N(C)CCc1c(C)nn(C)c1C
InChIKey: VLPBTMIUFWNQOD-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 350.85, ALogP 3.41, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): CCSC1=C(C#N)C(c2ccc(C)s2)CC(=O)N1
InChIKey: NUIYXMJAIHXYMY-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 278.4, ALogP 3.15, HBA 4, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): Cn1nnnc1NCc1ccc(Cl)c(Cl)c1
InChIKey: UVKJMQAUUQWNPC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.11, ALogP 2.13, HBA 5, HBD 1, PSA 55.63, QED 0.92
Compound (SMILES): Cc1ccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)cc1
InChIKey: MGQUOUKEPYHCFG-ZHACJKMWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.32, ALogP 3.27, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): NC(=NOC(=O)c1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIKey: QWBZEMYFWMWFBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.15, ALogP 2.83, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): COC(=O)NC(c1ccccc1)C(C(=O)OC)C(=O)OC
InChIKey: BCPCEFULDODURQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.29, ALogP 1.05, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: OKLULIJQXXSTDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.81, ALogP 4.45, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@H]2CN2CCCC[C@H]12
InChIKey: FQEQMASDZFXSJI-RWMBFGLXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.34, ALogP 1.82, HBA 3, HBD 0, PSA 25.24, QED 0.7
Compound (SMILES): CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N
InChIKey: XZMKDJHRXVZVHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.41, ALogP 4.34, HBA 4, HBD 1, PSA 62.12, QED 0.89
Compound (SMILES): CN1C(=O)c2ccc(NC(=O)C3CCCCC3)cc2C1=O
InChIKey: JPBKBIUIIHCQIR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 2.43, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(NC(=O)CN3CCOCC3)ccc2Cl)cc1.Cl
InChIKey: CCBBTEAYQAIIKI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.92, ALogP 2.72, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: QOTMSXYEJBWVMB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.31, ALogP 3.25, HBA 4, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1
InChIKey: FPIPGXGPPPQFEQ-HWCYFHEPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.46, ALogP 5.51, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1S(=O)(=O)N1CC(C)CC(C)C1
InChIKey: VOEVKEPEEHBQGY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 563.77, ALogP 4.54, HBA 7, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)NCc3ccccc3F)cc2)C1=O
InChIKey: GQVZEJYPXNAHKP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.55, ALogP 4.17, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N
InChIKey: OYNCIXOVGHTYMP-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 273.29, ALogP 2.54, HBA 6, HBD 0, PSA 81.05, QED 0.78
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccc1Cl
InChIKey: OMVOCIHDSFIURX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.82, ALogP 3.87, HBA 1, HBD 2, PSA 24.06, QED 0.84
Compound (SMILES): O=C(c1csc(Nc2cccc3ccccc23)n1)N1CCCC1
InChIKey: DNUPGYFFNHCZTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 4.28, HBA 4, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cl.O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCO
InChIKey: DKCFFKQGNXWEKH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 325.29, ALogP 2.76, HBA 4, HBD 3, PSA 74.25, QED 0.79
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1OC
InChIKey: GRFHCQSNMGJKQK-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 351.31, ALogP 2.78, HBA 5, HBD 1, PSA 73.86, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)C(=O)Nc2ccccn2)cc1
InChIKey: DRTAHNRKUXXYNG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.28, ALogP 1.97, HBA 3, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): CCCCOc1ccc(C2CC(=O)NC2=O)cc1
InChIKey: WMWKWPDLVAONJS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.29, ALogP 2, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2CCC(NC(=O)C(Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)cc(OC)c1OC
InChIKey: WOJAEOMFDWCJNW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.65, ALogP 3.3, HBA 6, HBD 2, PSA 106.2, QED 0.49
Compound (SMILES): COC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1
InChIKey: LKCMZCRNFAJNBM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.37, ALogP 1.09, HBA 6, HBD 0, PSA 96.35, QED 0.58
Compound (SMILES): Cc1cc(I)cc2c1NC(C(=O)O)C1CC=CC21
InChIKey: QTTDZDKFEMOZEY-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.18, ALogP 3.14, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): O=C(Nc1nnc(COc2ccc(F)cc2)s1)Nc1ccccc1F
InChIKey: VEPNDQVEUDAIAM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.36, ALogP 4.04, HBA 5, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cc1
InChIKey: YJXPLXAHPQGELW-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 332.4, ALogP 1.41, HBA 4, HBD 0, PSA 59.08, QED 0.84
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1ccc(OC)cc1
InChIKey: IMLYNVSNUPARMP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 341.37, ALogP 2.92, HBA 5, HBD 2, PSA 79.9, QED 0.89
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2OC)c(O)c1
InChIKey: XMZIKJSSUQHDSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 4.5, HBA 7, HBD 2, PSA 99.72, QED 0.57
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ncccn2)CC1
InChIKey: QAANVVQIUUFXGM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.34, ALogP 1.56, HBA 6, HBD 1, PSA 79.82, QED 0.9
Compound (SMILES): COc1ccc(CNCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: IRZTVIUZJPYVAW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 319.4, ALogP 4.78, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCOCC1
InChIKey: XBAUMYOXZJAJBD-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 398.28, ALogP 3.26, HBA 4, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1cc(C)c(OCCN2C(=O)NC(C)(C)C2=O)c(Cl)c1
InChIKey: MOMPGNROAMNSLG-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 310.78, ALogP 2.67, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2F)n(C)c1=O
InChIKey: GIBLGVWWFIPENH-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 437.43, ALogP 1.96, HBA 9, HBD 1, PSA 92.31, QED 0.51
Compound (SMILES): CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C1CCCO1
InChIKey: QKVDQSBBZZFHKS-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 346.43, ALogP 4.2, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCCOCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: IAPPTLMEDJOYAP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 444.58, ALogP 4.13, HBA 5, HBD 0, PSA 42.01, QED 0.33
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)C(C#N)=C(SCC(N)=O)N1
InChIKey: RLKMXNTUYNCPPO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.93, ALogP 3.29, HBA 6, HBD 3, PSA 120.9, QED 0.63
Compound (SMILES): CCN1CCN(Cc2c(OC)ccc3ccccc23)CC1
InChIKey: UNUWBECYDXLQQP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.4, ALogP 2.99, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C
InChIKey: SHQOTBYTDQQOFH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 345.36, ALogP 1.95, HBA 7, HBD 1, PSA 111.24, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2ccoc2C)cc(C(=O)OCC)c1
InChIKey: ZMZHFESBKGYNLT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.35, ALogP 3.19, HBA 6, HBD 1, PSA 94.84, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN(CC(C)C)CC(C)C)c(C(=O)OCC)c1C
InChIKey: QJZZVSALRPWXQX-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 426.58, ALogP 3.96, HBA 7, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): CC(C)c1onc(C(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIKey: ANHPFVIKENVWML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.29, ALogP 2.33, HBA 5, HBD 0, PSA 89.48, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1
InChIKey: LMTIZRCZLHTMBX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.4, ALogP 2.63, HBA 6, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Br)s2)nc1
InChIKey: GDIMZIOJMARTTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.23, ALogP 3.01, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)NCc4ccco4)c3)c3ccccc3n2)cc1OC
InChIKey: UPWQQYBOBYOSBT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 543.6, ALogP 5.24, HBA 7, HBD 2, PSA 119.76, QED 0.26
Compound (SMILES): O=C(C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccccc1)N1CC[C@@]2(O)CCCC[C@H]2C1
InChIKey: AKRWSCZQWKMELB-UIEAFCHPSA-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 477.03, ALogP 3.38, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): N#CCCN(Cc1cccnc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QYOZKMRNZKJUCX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.49, ALogP 1.66, HBA 6, HBD 0, PSA 103.6, QED 0.68
Compound (SMILES): COC(=O)c1ccc(COn2c(=O)c(C)[n+]([O-])c3ccccc32)cc1
InChIKey: HUPBTMVXADMAJR-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 340.34, ALogP 1.36, HBA 6, HBD 0, PSA 84.47, QED 0.41
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CCS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1
InChIKey: RWKJJOKVBQFFER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 532.64, ALogP 4.01, HBA 7, HBD 2, PSA 127.87, QED 0.38
Compound (SMILES): CCc1ccc(NC(=O)CNC(=O)c2cn(-c3ccccc3OC)c(=O)c3ccccc23)cc1
InChIKey: DFTGDOHALZXGHP-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 455.51, ALogP 3.93, HBA 5, HBD 2, PSA 89.43, QED 0.44
Compound (SMILES): CCc1ccccc1NC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: CMNDOJNUWXQITI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.41, ALogP 3.95, HBA 5, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3c2OCO3)CC1
InChIKey: QYZFKUSCMYNTTC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.5, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.66
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc2c1C.Cl
InChIKey: IQTRKUVKNQBTKU-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 450.56, ALogP 3.49, HBA 6, HBD 0, PSA 73.82, QED 0.52
Compound (SMILES): CCOC(=O)COn1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIKey: ZOVIEMUEWMIIPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.77, ALogP 3.26, HBA 7, HBD 0, PSA 96.49, QED 0.37
Compound (SMILES): CCCCC(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: PRAOODXNYBSHBW-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 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.75, ALogP 3.15, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): Cc1nn(CCC(=O)NN=C(S)Nc2ccccc2)c(C)c1Br
InChIKey: VJCNJYJCDMEUPI-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 396.31, ALogP 3.08, HBA 4, HBD 3, PSA 71.31, QED 0.31
Compound (SMILES): CCCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O
InChIKey: JQHTXDNSGZMEGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.57, ALogP 4.58, HBA 6, HBD 0, PSA 89.98, QED 0.34
Compound (SMILES): CCn1c(S)nnc1Cn1nnc(-c2ccc(C)cc2)n1
InChIKey: GXTJEODCRXXHTG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.38, ALogP 1.6, HBA 8, HBD 1, PSA 74.31, QED 0.74
Compound (SMILES): CC(C)(C)NCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: BODFWQLPOFRGAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.44, ALogP 4.14, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: RHXVTLXKODZWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 3.83, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CSc2n[nH]c(N)n2)c([N+](=O)[O-])c1
InChIKey: SQZQYPBWLGVPEK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.32, ALogP 1.03, HBA 8, HBD 3, PSA 149.06, QED 0.4
Compound (SMILES): COc1ccc(-c2csc(Cc3nnc(N4CCOCC4)n3-c3ccccc3)n2)cc1
InChIKey: PZVUVNLAZSCGCQ-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 433.54, ALogP 3.83, HBA 8, HBD 0, PSA 65.3, QED 0.46
Compound (SMILES): Cc1ccc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)cc1
InChIKey: SHQSTBALEHGMRD-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.4, ALogP 3.38, HBA 8, HBD 2, PSA 114.32, QED 0.37
Compound (SMILES): CCN1C(=O)[C@H]2C(c3ccc(OC)cc3)N(C(=O)CNC3CCCCC3)[C@@](C)(C(=O)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C1=O
InChIKey: QEYYNSXKPVJKJZ-KGKKWCQMSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 931.68, ALogP 8.21, HBA 7, HBD 1, PSA 105.25, QED 0.07
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cc(OC)cc(OC)c2)c1C
InChIKey: MCVXFAQAIONOPY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 422.48, ALogP 4.3, HBA 6, HBD 1, PSA 78.79, QED 0.55
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c(=O)c2ccccc12
InChIKey: WZXNTMHMKMOGNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.58, ALogP 3.84, HBA 7, HBD 1, PSA 85.05, QED 0.49
Compound (SMILES): COc1ccc2c(c1)S/C(=C\C(=O)c1ccncc1)N2C
InChIKey: WDOKLEASYJIRQS-YBEGLDIGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.37, ALogP 3.36, HBA 5, HBD 0, PSA 42.43, QED 0.64
Compound (SMILES): CCn1cc(Cl)c(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)n1
InChIKey: JBPGUZHMWJNXBI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.77, ALogP 2.38, HBA 7, HBD 1, PSA 99.52, QED 0.82
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C
InChIKey: AHPCSBGALZBSDT-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.33, ALogP 2.97, HBA 4, HBD 1, PSA 82.95, QED 0.86
Compound (SMILES): CCOC(=O)CCNC(=O)N1CCCC(CNS(=O)(=O)c2cccs2)C1
InChIKey: NJHCTHFEVYMPGT-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.53, ALogP 1.4, HBA 6, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: ZWLDVRFVBUQSBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.91, ALogP 6.43, HBA 3, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2NNC(=O)c1cc2ccc3ccccc3c2[nH]1
InChIKey: XRYHGOPVFBXNDX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.42, ALogP 3.44, HBA 6, HBD 3, PSA 101.68, QED 0.34
Compound (SMILES): CC(C)OC(=O)c1ccc(COC(=O)c2cnccn2)cc1
InChIKey: PPEGADUHZHQJMY-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 300.31, ALogP 2.4, HBA 6, HBD 0, PSA 78.38, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)c1
InChIKey: SWVDPAAMTCYGKH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.53, ALogP 4.81, HBA 6, HBD 2, PSA 86.47, QED 0.64
Compound (SMILES): COC(=O)NNC(=O)Cc1cccc2ccccc12
InChIKey: HONHEYAHVCHWRR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.28, ALogP 1.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2c3ccccc3CC2C)cc1.Cl
InChIKey: RGAZWMXXRJDKEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.5, ALogP 4.64, HBA 5, HBD 0, PSA 46.84, QED 0.67
Compound (SMILES): Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: KTFGYHXOGPMTCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 4.09, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nc(-c2ccc(Br)cc2)ns1
InChIKey: NLQAPWPGLWDWOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.29, ALogP 3.99, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): COc1ccc(C(=S)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: JERFSNBUZIQBCL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.47, ALogP 3.5, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCC1CCCO1)c1cccc(Cl)c1
InChIKey: MOCUGJSRQUTEEZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.91, ALogP 3.67, HBA 6, HBD 2, PSA 93.21, QED 0.63
Compound (SMILES): NC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1
InChIKey: DCEBIZOTKFOQPV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.41, ALogP 2.23, HBA 3, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(Cn4cc(Cl)cn4)o3)sc2c1
InChIKey: USUXXCCOZZWEJK-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 372.84, ALogP 4.35, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCn1c(C(=O)N2CCc3ccccc3C2)cc2oc3ccccc3c21
InChIKey: AIWJORBIUMALEQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 344.41, ALogP 4.61, HBA 3, HBD 0, PSA 38.38, QED 0.53
Compound (SMILES): Cc1cc(C(=O)CN2CCN(C3CCS(=O)(=O)C3)CC2)c(C)n1CCc1ccccc1
InChIKey: DKGXZXQAPWBZIG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7946 nM (pChEMBL 5.099999904632568)
Descriptors: MW 443.61, ALogP 2.34, HBA 6, HBD 0, PSA 62.62, QED 0.61
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O
InChIKey: JKWMLOXEPSNHOW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.48, ALogP 3.24, HBA 5, HBD 3, PSA 100.43, QED 0.45
Compound (SMILES): CC(NC(=O)CCCCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)CCCC2
InChIKey: DBIQHFCAMXCREQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 432.56, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.45