lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.OC(COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCc2ccccc2C1
InChIKey: JGLQFGYYRUKNRX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.39, ALogP 5.52, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
InChIKey: BCTGNAOVRTWBHY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.82, ALogP 4.28, HBA 5, HBD 1, PSA 89.25, QED 0.68
Compound (SMILES): Cc1cc(NC(c2cccnc2)c2c(C)[nH]c3ccccc23)no1
InChIKey: SUYGBHZVJJAAIY-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 318.38, ALogP 4.37, HBA 4, HBD 2, PSA 66.74, QED 0.59
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(F)cc1
InChIKey: FLEVNUJKIYEZLD-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 411.43, ALogP 3.15, HBA 5, HBD 0, PSA 79.69, QED 0.43
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3N=Cc4ccccc4C3[C@]23N=C(c2ccccc2)OC3=O)cc1
InChIKey: PMGLUWPDZIVUOU-BKTFGIEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.59, ALogP 4.91, HBA 7, HBD 0, PSA 80.56, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: REAXWOBFFWIAMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.86, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.89
Compound (SMILES): O=C(Nc1ccc(/C=C/c2nc3ccccc3o2)cc1)c1ccc(F)cc1
InChIKey: LIPZVCMMXVVMIA-VGOFMYFVSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3177.1 nM (pChEMBL 5.5)
Descriptors: MW 358.37, ALogP 5.39, HBA 3, HBD 1, PSA 55.13, QED 0.53
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)c1
InChIKey: NOPLKRBRPNIYFU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.49, ALogP 2.43, HBA 7, HBD 2, PSA 115.79, QED 0.51
Compound (SMILES): CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: XILXEHSPXGCETJ-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  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 334.45, ALogP 2.01, HBA 7, HBD 0, PSA 69.78, QED 0.8
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCc2ccccc21
InChIKey: XZBZNJKTCSLYJV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.3, ALogP 2.54, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: ZFBGQOLXKQLHAG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.47, ALogP 3.02, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(OCC2CCCO2)cc1
InChIKey: KSIPTGMGRQLTEF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.45, ALogP 4.9, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): c1ccc(Nc2nc3ccccc3n3cnnc23)cc1
InChIKey: SVRXZMPDBNOCBH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.29, ALogP 3.02, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): COc1ccccc1-c1noc(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: OXNUPLFRTPGXAW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.35, ALogP 3.44, HBA 7, HBD 0, PSA 75.84, QED 0.68
Compound (SMILES): COC(=O)c1ccc(-c2nc3cc(Cl)c(N)cc3s2)cc1
InChIKey: JKSOIBPHRQWUFF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.79, ALogP 3.99, HBA 5, HBD 1, PSA 65.21, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)nc1
InChIKey: SZONZDUUDDTSNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.4, ALogP 3.1, HBA 4, HBD 2, PSA 74.33, QED 0.89
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12
InChIKey: RCROETTWTSMRJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.34, ALogP 3.48, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): O=c1nc(N2CCOCC2)ccn1-c1nc(-c2ccccc2)sc1-c1ccccc1
InChIKey: VOAJPIATQMLAHU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.51, ALogP 3.86, HBA 7, HBD 0, PSA 60.25, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C)CC2)cc1C
InChIKey: CTLLIIRUGKHWKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.34, ALogP 3.18, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCOc1ccccc1N(CC)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIKey: DUIXHJVCJROUAT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3450 nM (pChEMBL 5.461999893188477)
Descriptors: MW 405.5, ALogP 4.19, HBA 5, HBD 0, PSA 64.43, QED 0.64
Compound (SMILES): c1ccc(-c2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIKey: RCCJDYLQMYODQE-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 348.45, ALogP 3.43, HBA 5, HBD 1, PSA 50.28, QED 0.69
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: RIQNYNZBIKGAOW-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 475.55, ALogP 3.13, HBA 9, HBD 1, PSA 113.41, QED 0.48
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccccc2)c(O)c2ccccc21
InChIKey: SUHCRFALJQHHDW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 3.44, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)c1
InChIKey: MEKUCHQKXBAKLQ-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 394.46, ALogP 3.94, HBA 6, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): Cc1csc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIKey: VWKRATOETJIIRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 387.49, ALogP 3.53, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(-c4ccc(C)c(C)c4)c(-c4ccco4)nc32)cc1
InChIKey: SVZNJVFJUBWOOB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.45, ALogP 4.76, HBA 6, HBD 0, PSA 65.85, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)ccc2OC)cn1
InChIKey: FQDAFXQNCJCREI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.42, ALogP 3.15, HBA 6, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)nc1
InChIKey: JYUVVMHJBCQESP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 2.69, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2
InChIKey: HLBVUEBBNPWRIH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.39, ALogP 4.3, HBA 5, HBD 2, PSA 73.35, QED 0.53
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIKey: JEHGLWFPPCMNOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.43, ALogP 2.84, HBA 8, HBD 0, PSA 111.22, QED 0.48
Compound (SMILES): CN(C)C=O.Oc1cccc2c(NC(S)=Nc3ccc(OC(F)F)cc3)cccc12
InChIKey: JJHVPEDBPMWLQL-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 433.48
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)C(C)N4C(=O)c5ccccc5C4=O)cc3)sc2c1
InChIKey: FEWKNWCZZUFSIY-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 441.51, ALogP 4.89, HBA 5, HBD 1, PSA 79.37, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: DLXSERVXPFDFMM-INIZCTEOSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.51, ALogP 2.83, HBA 5, HBD 3, PSA 113.18, QED 0.58
Compound (SMILES): O=C1CC(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)N1Cc1ccccc1
InChIKey: VDDJJEXSUIKUFP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.5, ALogP 2.34, HBA 5, HBD 0, PSA 78, QED 0.61
Compound (SMILES): Cc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: WABSIDMENFBPNO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.4, ALogP 3.74, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)NCc1ccccc1
InChIKey: VQBJGKNKUVQWRD-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 279.34, ALogP 2.66, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1F
InChIKey: MZVZLPAVZDHXLP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 297.3, ALogP 4.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(N=Nc2ccc3ccccc3c2O)cc1
InChIKey: MKQFEBQHAPAJFM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.31, ALogP 5.27, HBA 3, HBD 1, PSA 44.95, QED 0.63
Compound (SMILES): Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
InChIKey: RXCPQSJAVKGONC-UHFFFAOYSA-N
Target: Acetolactate synthase (SINGLE PROTEIN), Raphanus raphanistrum
UniProt: J7HAW4
Assay: Inhibition of ALS in ALS-herbicide-susceptible Raphanus raphanistrum WARR7 (wild radish) 
Measurement: IC50 = 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 325.3, ALogP 1.51, HBA 6, HBD 1, PSA 89.25, QED 0.79
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3CC(Cl)=CCC3C(=O)O)c2C#N)CO1
InChIKey: RNRTXPUGQROPJP-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 394.88, ALogP 3.64, HBA 5, HBD 2, PSA 99.42, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: GUVIHSXZSDRKKZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.39, ALogP 3.78, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CC1CCCN(C(=O)c2ccc(COc3ccccc3Br)cc2)C1
InChIKey: RZJTYSAZYMRSHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.31, ALogP 4.9, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCc2ccccc2C1
InChIKey: RPDURMVUWGYUCX-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 313.83, ALogP 3.15, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: IWNCNYWKJYPFBM-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 406.74, ALogP 4.12, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QKYRXLPXSJZIQM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.29, ALogP 2.78, HBA 4, HBD 1, PSA 52.32, QED 0.81
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2)c1
InChIKey: OAAVWHUTJIJKOU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 227.26, ALogP 2.95, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)c1
InChIKey: JLTWDFZAPSHREM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.52, ALogP 3.39, HBA 8, HBD 1, PSA 124.8, QED 0.47
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc(C)cc1C
InChIKey: PAMBFGPTCLSTRA-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 301.41, ALogP 4.29, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1
InChIKey: LQYJKVQFYZSSPM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.33, ALogP 2.2, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)N=C(N)Nc2nc(C)c3cc(C)ccc3n2)c(C)c1
InChIKey: JAOIBLJSBWGXSB-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 378.51, ALogP 4.21, HBA 3, HBD 3, PSA 88.55, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: QWNIBHPNYYQVID-AATRIKPKSA-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 352.44, ALogP 1.89, HBA 5, HBD 0, PSA 70.83, QED 0.79
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)NCc2csc(C)n2)cc1
InChIKey: HTPXJBLIHQMVLK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.47, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)c1cccc(Cl)c1
InChIKey: BUISPSYLHRYOOT-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 318.83, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): NC1=C(c2nc(O)c3ccccc3n2)C(=O)CN1c1ccccc1
InChIKey: JZNIQLXTUXCODF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 318.34, ALogP 2.05, HBA 6, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)C(NC2CCCc3ccccc32)c2ccccc2)c([N+](=O)[O-])c1.O=C(O)C(=O)O
InChIKey: WOCRQHOHYUGKML-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.49, ALogP 5.25, HBA 4, HBD 2, PSA 84.27, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: WEYDOFUEQCRNJY-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 394.52, ALogP 5.38, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: IBQKAPDMHHRMRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.79, ALogP 3.25, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc2c1=O
InChIKey: BMIGFBWWFBQMBL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.53, ALogP 3.98, HBA 8, HBD 0, PSA 83.19, QED 0.31
Compound (SMILES): COc1ccc(C(=O)CNc2ccccc2Br)cc1
InChIKey: ZCYCJPKMNRRIKS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 320.19, ALogP 3.75, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIKey: HIVWZGAUBWTWOS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.01, ALogP 5.96, HBA 4, HBD 2, PSA 95.16, QED 0.29
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21
InChIKey: GIUZJWUZXLOLKB-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 402.95, ALogP 4.17, HBA 5, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIKey: LAGNNAWSJPPMCH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.37, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1NC(=O)C1CCCO1
InChIKey: KVIJAWWPMUXEAI-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 386.35, ALogP 4.08, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C2c2ccncc2)cc1
InChIKey: KKEJLEBUYISRRH-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 408.45, ALogP 3.26, HBA 6, HBD 1, PSA 88.96, QED 0.37
Compound (SMILES): CCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)[C@H]1Cc1ccccc1
InChIKey: XMRWGHAELPHGTN-RMHGECLNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 514.64, ALogP 6.1, HBA 3, HBD 0, PSA 49.85, QED 0.32
Compound (SMILES): S=C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: DQIBURKPDLYFOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.2, ALogP 4.24, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: YJSLCNUWLGXKMW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 356.81, ALogP 4.18, HBA 4, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cn1nc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)c2ccccc2c1=O
InChIKey: TUQNIJBSQIJLJF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 2.27, HBA 6, HBD 1, PSA 82.45, QED 0.69
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)c(F)c1
InChIKey: IVJGUCKBVPOYIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.3, ALogP 1.99, HBA 4, HBD 0, PSA 71.52, QED 0.8
Compound (SMILES): O=C(COC(=O)C1c2ccccc2Oc2ccccc21)Nc1ccc2c(c1)OCO2
InChIKey: CHARUDHDBMPZAU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.39, ALogP 3.83, HBA 6, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): O.c1ccc2c(CN3CCN(C4CCCCC4)CC3)c[nH]c2c1
InChIKey: YARYJINHECPCMY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 297.45, ALogP 3.62, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1
InChIKey: IIGVCNRPSBBZCF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.38, ALogP 4.94, HBA 3, HBD 0, PSA 28.74, QED 0.69
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1nc2ccccc2s1
InChIKey: ZFKLDMPOYSULTN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.36, ALogP 2.15, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): Cc1cccc2cc(CN(Cc3ccco3)C(=O)NC3CCCCC3)c(O)nc12
InChIKey: BNRHPRKJDADTPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.89, HBA 4, HBD 2, PSA 78.6, QED 0.65
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2C)C(C#N)=C(N)N1
InChIKey: HVXOJVBGBYEBTH-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 282.37, ALogP 2.47, HBA 5, HBD 2, PSA 85.63, QED 0.87
Compound (SMILES): CCc1ccccc1N(C)C(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: DZXIBQMNEDTISW-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 349.43, ALogP 4.2, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: FXNBJFDUUWGNFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.43, ALogP 2.7, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): COc1ccc(C2CC23N=C(c2ccccc2)OC3=O)cc1
InChIKey: NFJWLBFNZOFFPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 2.92, HBA 4, HBD 0, PSA 47.89, QED 0.82
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: GJLWWTVHUSSCFF-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 528.56, ALogP 2.04, HBA 8, HBD 2, PSA 147.15, QED 0.38
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccco2)cc1
InChIKey: ZDEZEPUNRRREQN-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 244.25, ALogP 2.27, HBA 4, HBD 2, PSA 75.32, QED 0.48
Compound (SMILES): CCc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1
InChIKey: HMROKRSPIQUEHJ-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 = 1843 nM (pChEMBL 5.730000019073486)
Descriptors: MW 429.57, ALogP 6.11, HBA 5, HBD 0, PSA 46.09, QED 0.29
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2Cl)on1
InChIKey: IXUQHRTWKAPJCD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.21, ALogP 4.31, HBA 5, HBD 1, PSA 73.59, QED 0.72
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: GFPLBEQUQZWFCW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 416.41, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.57
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c(Br)c1
InChIKey: MSVBXLUEPIYGMR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67539 nM (pChEMBL 4.170000076293945)
Descriptors: MW 345.65, ALogP 4.06, HBA 4, HBD 0, PSA 35.01, QED 0.46
Compound (SMILES): O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1
InChIKey: CJOXKQXGZFZFKA-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 262.23, ALogP 2.06, HBA 3, HBD 1, PSA 54.86, QED 0.84
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1COc2ccccc2O1
InChIKey: KKUXNMSOKNFPNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.28, ALogP 2.19, HBA 5, HBD 1, PSA 66.02, QED 0.92
Compound (SMILES): CCc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1
InChIKey: FCIKHIRFFGJVGM-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 3.82, HBA 4, HBD 1, PSA 69.12, QED 0.75
Compound (SMILES): O=C(NCC1(c2ccccc2)CCCC1)C1(c2ccccc2)CCCC1
InChIKey: XUXQFTQPYZTGDB-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10010 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 5.13, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnc(N)s1
InChIKey: VJRWOWBURJRJGP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.5, ALogP 3.35, HBA 10, HBD 2, PSA 120.34, QED 0.45