lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)c2cccs2)cc1
InChIKey: WWLQRKAJQCHHFO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 319.38, ALogP 3.09, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CSc1nnc(-c2ccc(NC(=O)CCc3ccccc3)cc2)n1C
InChIKey: PNPVEQGZCBWKQV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.46, ALogP 3.78, HBA 5, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: VCXQPXLAECQIKZ-UHFFFAOYSA-N
Target: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.75, ALogP 0.67, HBA 7, HBD 1, PSA 103.34, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIKey: KGRZXKVVBCVGDE-UHFFFAOYSA-N
Target: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.23, ALogP 5.13, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1F
InChIKey: FQTFCURIUIHRLB-UHFFFAOYSA-N
Target: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.9, ALogP 4.24, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: FUCIAIPGZRXNGA-UHFFFAOYSA-N
Target: 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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 410.46, ALogP 3.92, HBA 8, HBD 1, PSA 95.32, QED 0.44
Compound (SMILES): CCCCn1cc(SCC(=O)O)c2ccccc21
InChIKey: RXNKIWUNAVPYPG-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.36, ALogP 3.62, HBA 3, HBD 1, PSA 42.23, QED 0.81
Compound (SMILES): Cc1ccc(Nc2cc(C)nc3ccc(C)cc23)cc1
InChIKey: BNEVHZDJSBSDRX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 262.36, ALogP 4.9, HBA 2, HBD 1, PSA 24.92, QED 0.71
Compound (SMILES): CC(=O)N(C)Cc1ccc(C(=O)CCl)cc1
InChIKey: KASXQVKGTIOCGV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 239.7, ALogP 2.09, HBA 2, HBD 0, PSA 37.38, QED 0.6
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CSc2nnc(C(C)C)n2CC)n1
InChIKey: KGSVQJLQQKJVNU-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 397.53, ALogP 2.71, HBA 9, HBD 1, PSA 99, QED 0.51
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2Cl)CC1
InChIKey: LNQAUWKBHRYEOX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.84, ALogP 3.85, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIKey: JHKMOYWOPLYKPX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.44, ALogP 3.83, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CN(C)C(CNC(=O)c1oc2ccccc2c1CSc1nc[nH]n1)c1ccco1
InChIKey: AVFUIHYAOQWGBP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  8413.3 nM (pChEMBL 5.074999809265137)
Descriptors: MW 411.49, ALogP 3.47, HBA 7, HBD 2, PSA 100.19, QED 0.43
Compound (SMILES): c1ccc(C2CCC(N3CCC(N4CCCCC4)CC3)CC2)cc1
InChIKey: RRYAWQLOSDUAMD-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 326.53, ALogP 4.66, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: JHFGKELGALVTPV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.35, ALogP 2.85, HBA 5, HBD 0, PSA 97.59, QED 0.53
Compound (SMILES): Cc1nc(SCC(=O)NC(C)(C#N)C2CC2)c2c(-c3cccs3)csc2n1
InChIKey: UVKKGIUTVYQHLH-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 414.58, ALogP 4.63, HBA 7, HBD 1, PSA 78.67, QED 0.47
Compound (SMILES): CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIKey: ZTFXMCSBNIZBTN-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 459.57, ALogP 3.18, HBA 7, HBD 1, PSA 92.09, QED 0.67
Compound (SMILES): CC(C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CVKZJPSTFCSWKL-RMKNXTFCSA-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 394.48, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.58
Compound (SMILES): C=CCNC(S)=NNc1nc(O)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: RNEWXADXYFIRSO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.51, ALogP 3.61, HBA 5, HBD 4, PSA 82.43, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: IATZGLBUOXKMDX-WUXMJOGZSA-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 366.42, ALogP 4.49, HBA 5, HBD 0, PSA 72.68, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: GSLFEOPNVXJHNJ-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 390.87, ALogP 4.38, HBA 4, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2
InChIKey: NHBIUSXQFCMSRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.46, ALogP 4.42, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIKey: DZGXFHNFFKANKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.59, ALogP 2.93, HBA 8, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): Clc1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: CFINUJBABHRHDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.13, ALogP 4.31, HBA 2, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc(Br)cc1.[Br-]
InChIKey: AMAYCTZVXFVWJG-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 398.31, ALogP 4.6, HBA 3, HBD 0, PSA 26.1, QED 0.36
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
InChIKey: OPWCPOLKIVKSBG-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 320.35, ALogP 3.76, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)c1
InChIKey: REGPSZUCRKHKSZ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 335.77, ALogP 3.71, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIKey: OIGCZVKIMAQHMO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.58, ALogP 3.64, HBA 7, HBD 0, PSA 91.88, QED 0.47
Compound (SMILES): COc1ccc(OC)c([N+](=O)[O-])c1C(N)=O
InChIKey: IIVVGIHHLJDOIE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 226.19, ALogP 0.71, HBA 5, HBD 1, PSA 104.69, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)c1ccccc1F
InChIKey: GLYRMPRJSRNQGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCN(CC)CC.CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(C)cc3)c(=S)[nH]c21
InChIKey: ITRHXFVFOTVNHU-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.58, ALogP 5.34, HBA 7, HBD 1, PSA 51.95, QED 0.45
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: WRDNTZCOFSIWOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Oc2ccccc2/C=C\C(=O)c2cc3ccccc3o2)c1
InChIKey: ZXZLKAKHXCDWOD-YPKPFQOOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.41, ALogP 5.56, HBA 5, HBD 0, PSA 65.74, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIKey: GLRLQINMHHFRIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.83, ALogP 4.57, HBA 5, HBD 3, PSA 102.37, QED 0.28
Compound (SMILES): NC(=O)CSc1nnc(NC(=O)c2ccc(Br)o2)s1
InChIKey: SFDCULCLWHTLDO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.22, ALogP 1.72, HBA 7, HBD 2, PSA 111.11, QED 0.62
Compound (SMILES): CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1
InChIKey: OZWSUTDNLCNNTE-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 438.59, ALogP 0.57, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: RJKVMNMRFUGXOC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.93, ALogP 3.61, HBA 7, HBD 2, PSA 105.97, QED 0.38
Compound (SMILES): Clc1cccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)c1
InChIKey: WJBVCLXIBASERR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.68, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CC(=O)C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N
InChIKey: AZSBWFUUXLHAIJ-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 306.32, ALogP 1.88, HBA 6, HBD 1, PSA 123.69, QED 0.89
Compound (SMILES): CCn1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)n1
InChIKey: SFCUSJOYYNAHAS-RMKNXTFCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.3, ALogP 2.81, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)c12
InChIKey: LRQSNZUJSZYTLD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.59, ALogP 3.43, HBA 7, HBD 1, PSA 76.04, QED 0.5
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc(OC)c1OC
InChIKey: CXHVWPBTBBCLGM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.41, ALogP 3.43, HBA 7, HBD 1, PSA 92.32, QED 0.54
Compound (SMILES): CN(c1ccc(OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1cccs1
InChIKey: TVQLKFZOPOUFFX-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 394.52, ALogP 3.01, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(OCC)cc2)C1=O
InChIKey: BFHABDWTKHKKNU-FOCLMDBBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1
InChIKey: OEJMQJJFVSPMNU-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 85.2, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1
InChIKey: PHWHDKFJPXZJCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.6, ALogP 4.73, HBA 6, HBD 0, PSA 51.02, QED 0.4
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2c1sc(=S)n2-c1ccccc1
InChIKey: HQKVCSDEEBHKFK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.42, ALogP 4.72, HBA 6, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21
InChIKey: FUGTVKGYWFUOOG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.3, ALogP 1.19, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCOCC3)c(C)o2)cc1
InChIKey: SNQPJZNTGOZROQ-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 405.52, ALogP 1.66, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cc1
InChIKey: SMGNQKDGWAYGGV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 347.37, ALogP 3.59, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CCC(C)N=C(S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: YAZOIIMRVUPEOT-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 453.61, ALogP 5.09, HBA 5, HBD 2, PSA 67.18, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2
InChIKey: TWIOWKHTTGCXPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.29, ALogP -1, HBA 6, HBD 0, PSA 68.72, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: JFDUNNTVXUDHSF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.47, ALogP 4.96, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc2ccccn12
InChIKey: LIKJWOAKPRERHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.69, ALogP 3.22, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccccc3)c2n1
InChIKey: FNZGESRXTJTTTN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.27, ALogP 2.29, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIKey: MOTPDNRIQHSGRW-WVLIHFOGSA-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 375.49, ALogP 4.1, HBA 5, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC
InChIKey: HPGFBGDSTCAFDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 13170 nM (pChEMBL 4.880000114440918)
Descriptors: MW 387.28, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIKey: BVVMGUNQSDWSQG-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 221.21, ALogP 0.81, HBA 3, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): CCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)nc1O
InChIKey: JRVKVJAFJRDCBQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.82, ALogP 2.67, HBA 7, HBD 2, PSA 103.62, QED 0.6
Compound (SMILES): CCn1cc(C(=O)OCc2ccccc2)c(=O)c2ccc(C)nc21
InChIKey: VWLNTSBTJQWOKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.36, ALogP 3.08, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIKey: XCJXGQALIMHJSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.87, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3ccc(S(=O)(=O)N4CCCCC4)cc3c2N)cc1
InChIKey: QDPKPJSTTYTNCG-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 443.59, ALogP 3.9, HBA 5, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C
InChIKey: WZNFKUJGIDMNDO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccc2c(c1)OCCO2
InChIKey: CLWLOQYMZUSNAK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.4, ALogP 3.93, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCC1CCCCC1
InChIKey: XQKMTWCMEDTOBX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.82, ALogP 2.69, HBA 5, HBD 1, PSA 72.7, QED 0.91
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21
InChIKey: QRGKWXHZWFMTHW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.38, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): CCOC(=O)C(C)Oc1nc(Oc2ccccc2)nc(N(C)C)n1
InChIKey: UKUDNSSBMCDTKJ-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 332.36, ALogP 2.06, HBA 8, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIKey: NTUAGCMZWBXPNS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.46, ALogP 2.47, HBA 5, HBD 2, PSA 115.56, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2nc(C)c(-c3ccccc3)c(O)n2)cc1OC
InChIKey: BRJJDFWUFMDDSO-ZRDIBKRKSA-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 348.4, ALogP 4.35, HBA 5, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)c1
InChIKey: FNULBYLXFMRWJU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1
InChIKey: OFCLBMHKZAVAPJ-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 260.32, ALogP 2.09, HBA 6, HBD 0, PSA 52.19, QED 0.71
Compound (SMILES): CCOc1ccc(CNC(=O)C(CC)n2nc(C)n3c(cc4occc43)c2=O)cc1OC
InChIKey: RXSPGPAQVIDNCP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.48, ALogP 3.23, HBA 8, HBD 1, PSA 100, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XPGPVDSASUNADX-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 405.43, ALogP 1.48, HBA 6, HBD 3, PSA 144.66, QED 0.6
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: HQVFUAAMKXQUBP-IZZDOVSWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.42, ALogP 4.56, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2C)cc1
InChIKey: ICYFQHGEAKLFCQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 497.57, ALogP 3.63, HBA 8, HBD 1, PSA 99.22, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1
InChIKey: FOLBUFOTAKXBNX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.56, ALogP 3.01, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): Cn1ccnc1P(=S)(c1nccn1C)N1CCOCC1
InChIKey: FMTCSBCDWTYTRF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.35, ALogP -0.17, HBA 6, HBD 0, PSA 48.11, QED 0.74
Compound (SMILES): Cc1cc2nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C
InChIKey: KLJJEUHSIBXVIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.56, ALogP 5.51, HBA 5, HBD 2, PSA 96.5, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIKey: XSMPKGYKPFIELA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.38, ALogP 3.32, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: KBGIAMKHJCOONE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.44, ALogP 1.17, HBA 7, HBD 0, PSA 84.22, QED 0.69
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: DBFZTTDBQHHVGE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.68, ALogP 3.7, HBA 3, HBD 2, PSA 62.05, QED 0.74
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1.Cl
InChIKey: YWAYDKKWJDMLAH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64
Compound (SMILES): Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN1C(=O)OC(C)(C)C1(C)O
InChIKey: WWKQOXCTOXDLIB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.5, ALogP 4.54, HBA 4, HBD 2, PSA 74.79, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1
InChIKey: PHXCDVXJNYQOPO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.31, ALogP 3.22, HBA 4, HBD 1, PSA 60.06, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: DQEIDWJLMGQUBB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.51, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: UMHOUQLBHSXMRF-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 446.91, ALogP 4.41, HBA 5, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): CCn1c(NC(=O)Nc2cccc(C)c2C)cc2sccc21
InChIKey: DPLKWMYLHNFJTR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.43, ALogP 4.98, HBA 3, HBD 2, PSA 46.06, QED 0.7
Compound (SMILES): Br.CC(C)=NNc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)cs1
InChIKey: FJNIGWRORKFIJR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 328.4, ALogP 3.27, HBA 6, HBD 1, PSA 74.66, QED 0.53