lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(Cc2cc(=O)oc3cc(C)cc(C)c23)CC1
InChIKey: WLHYEUXZPBRNTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.4, ALogP 2.55, HBA 4, HBD 0, PSA 36.69, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(CC(=O)c3c(C)n(C)c4ccc(OC)cc34)CC2)cc1
InChIKey: WYMPVWNBHNYEBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.51, ALogP 3.51, HBA 6, HBD 0, PSA 46.94, QED 0.59
Compound (SMILES): O=C(CCC(=O)OCc1ccc(C(=O)Oc2ccccc2)cc1)Nc1cccc2ccccc12
InChIKey: UKYQXRIFRZXUBT-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 453.49, ALogP 5.52, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1C
InChIKey: HBRQWWGDESNAKH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.6, ALogP 1.73, HBA 6, HBD 1, PSA 113.09, QED 0.64
Compound (SMILES): COc1ccc2c(C)cc(SCn3nnc4ccccc4c3=O)nc2c1
InChIKey: ZVWDTAVOIUHJHQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.43, ALogP 3.41, HBA 7, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): CCN(C(=O)CC(C)C)c1nnc(Cn2nnc3ccccc32)s1
InChIKey: VOVBNLLMSDTBLP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.44, ALogP 2.73, HBA 7, HBD 0, PSA 76.8, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: XIGLDBCHPWVDID-SFQUDFHCSA-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 521.53, ALogP 3.9, HBA 7, HBD 0, PSA 107.05, QED 0.28
Compound (SMILES): CC1=NN(C(=O)CSCc2ccccc2)C(O)(c2ccc(F)cc2)C1
InChIKey: SDOZMJVVVSIRPF-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 358.44, ALogP 3.51, HBA 4, HBD 1, PSA 52.9, QED 0.89
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CCOC)s1
InChIKey: NWEAANVVCOVCCF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.58, ALogP 3.6, HBA 10, HBD 2, PSA 115.05, QED 0.36
Compound (SMILES): O=C(NCC1CCCCC1)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: GIVSLKLPTIOHAZ-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 462.55, ALogP 3.9, HBA 6, HBD 1, PSA 97.07, QED 0.5
Compound (SMILES): Nc1cc2c([N+](=O)[O-])cccc2o1
InChIKey: HKWMBFHZAMTVQK-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 178.15, ALogP 1.92, HBA 4, HBD 1, PSA 82.3, QED 0.53
Compound (SMILES): COCCCn1c(C(=O)N2CCOCC2)cc2c(=O)n3ccccc3nc21
InChIKey: QJZNIZOHPLESMS-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.41, ALogP 1.16, HBA 7, HBD 0, PSA 78.07, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1
InChIKey: ZEMHSKZXJQSYMJ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.3, ALogP 1.61, HBA 5, HBD 2, PSA 81.65, QED 0.43
Compound (SMILES): CCOc1nc(NCc2ccco2)nc(Nc2ccc(OC)cc2)n1
InChIKey: BGNRNHURFTWOAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.37, ALogP 3.23, HBA 8, HBD 2, PSA 94.33, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3C(=O)O)ccc2N2CCCCC2)cc1
InChIKey: NVLJOYMLQAJWLH-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 457.53, ALogP 5.19, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): Fc1ccc2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: IMIGGQYIQJBUQY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.38, ALogP 4.52, HBA 7, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: WLZFHTNWGNZEBU-FPYGCLRLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.25, ALogP 2.89, HBA 4, HBD 0, PSA 73.1, QED 0.36
Compound (SMILES): Cc1cccc(-n2c(C)cc(C(=O)NC3CCCCC3)c2C)c1
InChIKey: QTBUIKPMAKDYDG-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 310.44, ALogP 4.47, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1
InChIKey: IHZYZBLXXGNDMS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.41, ALogP 1.84, HBA 7, HBD 0, PSA 67.15, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)NCCc2ccccc2)c1
InChIKey: PUXFKJNTLNBQMJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 239.32, ALogP 2.97, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(CCCn1c(=O)c2sccc2n(Cc2ccc(F)cc2)c1=O)NCc1ccco1
InChIKey: MVTQQJHZHDAVET-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.48, ALogP 3.1, HBA 7, HBD 1, PSA 86.24, QED 0.46
Compound (SMILES): COCC(C)n1c(SCc2ccc(C(=O)OC)o2)nc2ccccc2c1=O
InChIKey: AIOSGVDXQGBOBE-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 388.45, ALogP 3.28, HBA 8, HBD 0, PSA 83.56, QED 0.35
Compound (SMILES): COc1ccc(OCCC(=O)OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: HTNWKVOVCQORSI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 378.43, ALogP 2.17, HBA 6, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): CC(CCc1ccccc1)N=C(S)NC1CCCCC1
InChIKey: QLBOKMKYCJPVNW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.48, ALogP 4.22, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)nc1N1CCCC1
InChIKey: UHDIXMBUVAUCOU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.31, ALogP 2.19, HBA 5, HBD 0, PSA 62.51, QED 0.62
Compound (SMILES): CCC1(C)Cc2nc3[nH]c(=S)n(-c4ccc(C)cc4)c(=O)c3cc2CO1
InChIKey: HPIKFZCADMHNBF-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.47, ALogP 3.99, HBA 5, HBD 1, PSA 59.91, QED 0.7
Compound (SMILES): CCOC(=O)NC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1
InChIKey: OGSSRTMFGCDQKC-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 9396 nM (pChEMBL 5.03000020980835)
Descriptors: MW 332.43, ALogP 3.52, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)c(O)c1
InChIKey: ZRVVXIGRKYZYGG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67467 nM (pChEMBL 4.171000003814697)
Descriptors: MW 268.29, ALogP 3.9, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1noc2c1CCC2
InChIKey: LRNPSGUAFBKGRH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.23, ALogP 2.69, HBA 3, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): COc1cccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)c1
InChIKey: ARWLDVFFXYMIPI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.62, ALogP 4.96, HBA 5, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: BMHHVIHPUNWXAY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 4.06, HBA 6, HBD 1, PSA 55.21, QED 0.57
Compound (SMILES): Clc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: JAHJWDNCTSUVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)NCc1ccco1
InChIKey: BXNBSEVTFJGFHO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.88, ALogP 4.68, HBA 6, HBD 1, PSA 81.43, QED 0.45
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)o1
InChIKey: FGVSEOOTCIETMN-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 469.57, ALogP 3.02, HBA 7, HBD 3, PSA 144.55, QED 0.48
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nccn2C)cc1
InChIKey: MSGXGVDUOVUKLP-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 291.38, ALogP 2.55, HBA 5, HBD 1, PSA 56.15, QED 0.83
Compound (SMILES): Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1
InChIKey: MRHLIEKBXCXEGS-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 357.36, ALogP 2.69, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NC3CCCC3)n2)cc1OC
InChIKey: ZJJDJLGQQSIOGL-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 367.37, ALogP 4.53, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): COCCNC(=O)C(c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIKey: WAURPAZAKAXOIR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.94, ALogP 3.02, HBA 7, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NCC(c2ccco2)N2CCCCC2)c1
InChIKey: GGZVLTBWJDMXDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.48, ALogP 2.99, HBA 5, HBD 1, PSA 79.62, QED 0.75
Compound (SMILES): Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIKey: UBSDNTVPHQQNPN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 1, PSA 39.94, QED 0.74
Compound (SMILES): CCC(C(=O)Nc1cnccn1)c1ccccc1
InChIKey: KPQAZGJNBJCNDV-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 241.29, ALogP 2.61, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CCN1CCN(CC(=O)N2CCCC(C(=O)c3ccc(Oc4ccccc4)cc3)C2)CC1
InChIKey: MUGLHSFGXZFMER-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 435.57, ALogP 3.54, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)on2)nc(NC2CCCC2)n1
InChIKey: DFZULCAHJISITN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.4, ALogP 4.46, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1
InChIKey: FRMVUNIAPQHFFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.46, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1
InChIKey: GYADGFRVILIPIL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.51, ALogP 4.98, HBA 3, HBD 1, PSA 36.1, QED 0.51
Compound (SMILES): CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21
InChIKey: FQMXEKJKLGSGNK-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 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC(C)OC(=O)CSc1nnc(SCc2cccc3ccccc23)s1
InChIKey: XARSOLKRYBYGFT-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.56, ALogP 5.03, HBA 7, HBD 0, PSA 52.08, QED 0.42
Compound (SMILES): CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YUKMHBBXSAOJDN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.31, ALogP 3.27, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): COc1ccnc(Oc2ccc3ccccc3c2)c1C#N
InChIKey: HDKIPAMZAQSHAT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.3, ALogP 3.91, HBA 4, HBD 0, PSA 55.14, QED 0.73
Compound (SMILES): CC1CCc2c(sc(Nc3nc4c(F)cccc4s3)c2C(N)=O)C1
InChIKey: ZTMGOFZWXPCDQQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.47, ALogP 4.46, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)OCc1cnc(Cl)s1
InChIKey: QRXZLGZTRRMYIQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.62, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCCCCCOc1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: KWZNRIZKQIPEFR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.41, ALogP 4.68, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CC(OC(=O)c1ccc(F)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: HSEJVUWTLUZHKK-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.4, ALogP 4.04, HBA 7, HBD 1, PSA 111.43, QED 0.37
Compound (SMILES): Cc1nnc(O)nc1NCc1ccco1
InChIKey: RVOBGPAFNQBEGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.21, ALogP 1.09, HBA 6, HBD 2, PSA 84.07, QED 0.78
Compound (SMILES): NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: WFOCAVFPAYVMSE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 287.1, ALogP 2.98, HBA 4, HBD 2, PSA 77.49, QED 0.52
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HCKBOQXEKJNSSC-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 266.3, ALogP 2.5, HBA 4, HBD 1, PSA 76.11, QED 0.85
Compound (SMILES): Cc1ccc(CSCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: QLWRGYKYEXDJCW-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 340.49, ALogP 3.58, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc2oc(C(=O)NC(C)(C)C)c(C)c2c1
InChIKey: AMOVQJGFXSLFSM-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 261.32, ALogP 3.28, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): CC(C)NC(=O)Nc1cccs1
InChIKey: ODMFSEZPSZSYEZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.26, ALogP 2.28, HBA 2, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): CCOC(=O)C(=NCC1CCCO1)NNc1cc(Cl)ccc1Cl
InChIKey: NIEBMPFPTGZEDD-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.24, ALogP 3.05, HBA 5, HBD 2, PSA 71.95, QED 0.37
Compound (SMILES): O=C(OCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl
InChIKey: HZGLTPCVDYHLIU-STZFKDTASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.3, ALogP 5.51, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): COc1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1
InChIKey: UBLNVHWDNXYGDM-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 281.31, ALogP 3.44, HBA 3, HBD 1, PSA 51.32, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(CC(=O)C(C)(C)C)CC2)cc1
InChIKey: WAMBLNJKNYINIS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.5, ALogP 2.01, HBA 5, HBD 0, PSA 66.92, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc[nH]c1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: HLKAEXXJVCZHGX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.31, ALogP 2.96, HBA 5, HBD 3, PSA 130.02, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccco1
InChIKey: JNYVSIURSXXFHC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 343.38, ALogP 1.59, HBA 5, HBD 2, PSA 83.81, QED 0.83
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)NCc4ccccc4)CC3)c(=O)c2=O)CC1
InChIKey: XZIDCTJDRDCCCC-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 423.56, ALogP 3.05, HBA 5, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): CCN(CC)c1nc(Nc2ccccc2)nc(Oc2ccc(C(=O)OC)cc2)n1
InChIKey: ZBWBCBKTPHRPKL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.45, ALogP 4.04, HBA 8, HBD 1, PSA 89.47, QED 0.57
Compound (SMILES): C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl
InChIKey: YJQWJLCLDJHWQG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.25, ALogP 2.35, HBA 7, HBD 0, PSA 71.05, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc2[nH]c(SCc3ccc(Cl)cc3)nc2c1)N1CCOCC1
InChIKey: FXWGFWLBTKJGAI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.95, ALogP 3.53, HBA 5, HBD 1, PSA 75.29, QED 0.64
Compound (SMILES): CCOC(=O)COn1c(=O)c(-c2ccco2)[n+]([O-])c2ccccc21
InChIKey: RJGAOEDUWIFTTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.3, ALogP 0.89, HBA 7, HBD 0, PSA 97.61, QED 0.39
Compound (SMILES): c1ccc(Oc2cc(-c3ccccc3)ncn2)cc1
InChIKey: BVFVHSFYHFOBEB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.29, ALogP 3.94, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)c1ccc([N+](=O)[O-])cc1
InChIKey: VUKCVBVYASEDAQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.45, ALogP 4.27, HBA 7, HBD 1, PSA 98.02, QED 0.47
Compound (SMILES): CCN(CCn1cccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: LXMWFMMUXZVOIA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.48, ALogP 2.92, HBA 6, HBD 0, PSA 77.05, QED 0.51
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccccc2Cl)N2CCN(C)CC2)cc1.Cl
InChIKey: DZCWHEMFMLUWIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.93, ALogP 2.72, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): COc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZSUFBKHEFBKBDJ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  24340 nM (pChEMBL 4.613999843597412)
Descriptors: MW 306.41, ALogP 3.51, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1OCC(N)=O
InChIKey: PARZSDKPSFNTDO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.98, ALogP 2.64, HBA 5, HBD 1, PSA 92.94, QED 0.73
Compound (SMILES): CCCc1cc(O)n2nc(-c3cc(OC)c(OC)c(OC)c3)nc2n1
InChIKey: BARMUOXFVSNBMN-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 344.37, ALogP 2.48, HBA 8, HBD 1, PSA 91, QED 0.73
Compound (SMILES): CC1CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)CC(C)O1
InChIKey: YWALBOPAKNALKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.43, ALogP 2.16, HBA 3, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1nc[nH]c1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZEOLQVBAXYCROP-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 357.37, ALogP 2.63, HBA 5, HBD 3, PSA 130.02, QED 0.56
Compound (SMILES): Cc1cc2ccccn2c1C(=O)Nc1ccc(Cl)cc1
InChIKey: ZNILITJOKKEITN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.75, ALogP 4.15, HBA 2, HBD 1, PSA 33.51, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc(OC)c1
InChIKey: IEMZUTWNYJEMAI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.48, ALogP 2.9, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N
InChIKey: YYFGDUQNTHGTRZ-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 302.34, ALogP 2.59, HBA 5, HBD 1, PSA 114.46, QED 0.92
Compound (SMILES): Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4)C3)n2)o1
InChIKey: UFSMSRDTEFNNQA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.38, ALogP 3.66, HBA 5, HBD 0, PSA 72.37, QED 0.73
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1sccc1-n1cccc1
InChIKey: NWWSAFBSECVLKR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.41, ALogP 2.3, HBA 5, HBD 2, PSA 80.2, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3nc4ccccc4[nH]3)SC2=S)cc1
InChIKey: GMJPYLQWRLAORZ-GDNBJRDFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 430.54, ALogP 2.97, HBA 6, HBD 2, PSA 95.16, QED 0.49
Compound (SMILES): CC(=O)c1ccc(N=C(S)N2C(C)CCCC2C)cc1
InChIKey: HFHNNWOAIVDJRA-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. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.43, ALogP 4.07, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): COC(=O)c1cc(C(=O)Nc2nnc(C3CC3)s2)cc([N+](=O)[O-])c1
InChIKey: CZDSQEFDQQFLLQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 3018 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.34, ALogP 2.36, HBA 8, HBD 1, PSA 124.32, QED 0.5
Compound (SMILES): CC(C)(C)c1cc(OC(=O)c2ccccc2F)ccc1O
InChIKey: YTWUUSMGLJMVSF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.32, ALogP 4.05, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(-c2csc3ncnc(S)c23)cc1
InChIKey: HHXOKTMWDMZDKB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.37, ALogP 3.96, HBA 4, HBD 1, PSA 25.78, QED 0.53
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCCC2)cc1
InChIKey: FCMJLUFSEVSFNT-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 367.45, ALogP 3.22, HBA 6, HBD 0, PSA 58.16, QED 0.71