lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CNC(S)=Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIKey: UAYKOODCZWRVOR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 333.46, ALogP 3.22, HBA 4, HBD 2, PSA 63.58, QED 0.29
Compound (SMILES): CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(OC)cc2)CC1.Cl
InChIKey: KUESPSICTUGXEH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.51, ALogP 2.46, HBA 7, HBD 0, PSA 59.31, QED 0.62
Compound (SMILES): O=C(Nc1nnc(CCN2CCOCC2)s1)c1ccccc1
InChIKey: HPMPVSPTMDUBOZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.4, ALogP 1.67, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1
InChIKey: JDKJCHAPEWVHLP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.44, ALogP 3.2, HBA 9, HBD 0, PSA 92.91, QED 0.35
Compound (SMILES): CC(Sc1n[nH]c2c3ccccc3nc-2n1)C(=O)N(C)C1CCCCC1
InChIKey: HDNGGQBQGPRTEO-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 369.49, ALogP 3.73, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2c(-c3ccccc3)noc2C)c(OC)c1
InChIKey: SASFRWSETPRNKG-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 388.45, ALogP 3.15, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1
InChIKey: UZIHABIJZKNLSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.48, ALogP 3.37, HBA 7, HBD 0, PSA 93.74, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C
InChIKey: JPMXGRAFXCTDCE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.72, ALogP 3.45, HBA 3, HBD 1, PSA 51.46, QED 0.94
Compound (SMILES): c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: DCJKUXYSYJBBRD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 222.25, ALogP 3.4, HBA 3, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(N2C(S)=NC(C)(C)CC2(C)c2ccc(OC(C)=O)cc2OC(C)=O)cc1
InChIKey: XJSYCTQSZZZRNE-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 456.56, ALogP 4.74, HBA 7, HBD 1, PSA 77.43, QED 0.4
Compound (SMILES): Cn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nccs1
InChIKey: GKEXVHOMBXRRLW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.54, ALogP 3.57, HBA 8, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CC1CCCN(C(=O)CNC(=O)Cn2ccc3ccccc3c2=O)C1
InChIKey: PKHXIYGNWFGGCL-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 341.41, ALogP 1.38, HBA 4, HBD 1, PSA 71.41, QED 0.91
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)cc(OC)c1OC
InChIKey: MWDAWGRNAJTQCS-MDZDMXLPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.44, ALogP 2.63, HBA 6, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): CSc1nc(Oc2ccccc2)c2sccc2n1
InChIKey: RAGBNTYTCJRHHG-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.37, ALogP 4.21, HBA 5, HBD 0, PSA 35.01, QED 0.53
Compound (SMILES): CCOc1ccc(N/C(C)=C/C(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: OBEVFGXAZSSFAG-WYMLVPIESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.39, ALogP 4.06, HBA 5, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1cccc([N+](=O)[O-])c1
InChIKey: VQZHRVXMOHFLDK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.35, ALogP 3.49, HBA 5, HBD 2, PSA 114.23, QED 0.53
Compound (SMILES): CN(C)/C=C/C1=C([N+](=O)[O-])C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIKey: DUEXZWMRFDSPRW-VOTSOKGWSA-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 333.3, ALogP 1.51, HBA 6, HBD 2, PSA 130.65, QED 0.62
Compound (SMILES): Cc1cccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCc2ccccc2-4)c1
InChIKey: YPZLFANRVHMMLJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.51, ALogP 5.18, HBA 4, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: DAKATCBXYUBVCX-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.83, ALogP 3.15, HBA 6, HBD 1, PSA 108.93, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIKey: FAUICJUHJZKAIG-UHFFFAOYSA-N
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 477.61, ALogP 1.93, HBA 5, HBD 0, PSA 95.07, QED 0.66
Compound (SMILES): O=C(CCl)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: KDRMKEHJVHITKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 287.77, ALogP 1.45, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): CC1=C(C#N)C(NC(=O)c2ccco2)(C(F)(F)F)C(=O)N1
InChIKey: JORVYLXSGQOIEP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.21, ALogP 1.24, HBA 4, HBD 2, PSA 95.13, QED 0.86
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIKey: YADQMOCGCHWYFL-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.34, ALogP 1.85, HBA 6, HBD 2, PSA 146.92, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1
InChIKey: HJUVKDYKJMNHAU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)c(F)c1F
InChIKey: YAZZIYDULRLOBH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 503.43, ALogP 4.37, HBA 6, HBD 2, PSA 101.29, QED 0.18
Compound (SMILES): COc1ccc(CCN(Cc2cc3cc4c(cc3nc2O)OCO4)C(C)=O)cc1OC
InChIKey: KYDWXCJBIYEGPS-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 424.45, ALogP 3.28, HBA 7, HBD 1, PSA 90.35, QED 0.62
Compound (SMILES): COc1cc2nc(C3CCC3)n(NC(=O)C(OC(C)=O)c3ccccc3)c(=O)c2cc1OC
InChIKey: BVBAOSLGFRVDAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.48, ALogP 3.06, HBA 8, HBD 1, PSA 108.75, QED 0.55
Compound (SMILES): Cc1ccc(C2=NNC(=O)C(c3c[nH]c4ccccc34)C2)cc1
InChIKey: DNCXPJLBMRRAEZ-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 303.37, ALogP 3.48, HBA 2, HBD 2, PSA 57.25, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(S)n2Cc2ccco2)cc1
InChIKey: PVZVMVPVSOFDDX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.34, ALogP 2.88, HBA 6, HBD 1, PSA 53.08, QED 0.75
Compound (SMILES): COc1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: XQVFAYFYLYCUCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): O=C(CN1CCCN(Cc2ccc(F)cc2Cl)C1=O)NC1CCCCCC1
InChIKey: MYBDPBHYUYYLST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.91, ALogP 3.95, HBA 2, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccccc1
InChIKey: GLOZWQPXJZJOHF-DHZHZOJOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 293.37, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc4c(c3c2)CCCC4)cc1[N+](=O)[O-]
InChIKey: DUCMSZNCDCPWHI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.53, ALogP 4.96, HBA 7, HBD 0, PSA 123.62, QED 0.29
Compound (SMILES): S=C(Nc1ccc2nsnc2c1)N1CCCCC1
InChIKey: KWXFOFBNXPEQAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.41, ALogP 2.87, HBA 4, HBD 1, PSA 41.05, QED 0.81
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)NCCC2=CCCCC2)c(C)c1
InChIKey: PGXSOSJDOINVSE-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 371.51, ALogP 3.38, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): COc1cccc(SCc2noc(C(=O)NCC3CCCO3)c2C(=O)O)c1
InChIKey: YGCQXDTYJWYMEK-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.43, ALogP 2.58, HBA 7, HBD 2, PSA 110.89, QED 0.66
Compound (SMILES): Br.O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(Cl)cc1
InChIKey: QCWGFEJQLXIUCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.79, ALogP 2.98, HBA 5, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): COc1cc2c(cc1NC(=O)Cn1cnc3c1c(=O)n(C)c(=O)n3C)oc1ccccc12
InChIKey: HSANNRKGAZVNFS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.42, ALogP 1.98, HBA 9, HBD 1, PSA 113.29, QED 0.46
Compound (SMILES): COc1ccc(N2CCCC2)c(NC(=O)c2ccc(Br)o2)c1
InChIKey: USWFPPFVMLRJKT-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 365.23, ALogP 3.9, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): O=C(CC1N=C2c3ccccc3NC(=S)N2C1=O)NC1CCCCC1
InChIKey: RSPBALXCEINKCZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.45, ALogP 2.19, HBA 4, HBD 2, PSA 73.8, QED 0.81
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: DDDBKMDXAQXLON-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 141.96 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.64, ALogP 3.23, HBA 8, HBD 1, PSA 119.71, QED 0.44
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(CCl)nc2c1
InChIKey: ZEFBUCARPDEMJD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.82, ALogP 3.11, HBA 4, HBD 2, PSA 84.08, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C
InChIKey: VTSXHNQXTSTMOG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.3, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.74
Compound (SMILES): Br.CCc1nnc2n1N=C(c1cccc([N+](=O)[O-])c1)CS2
InChIKey: LFZSGIVWOLTRKV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.32, ALogP 2.11, HBA 7, HBD 0, PSA 86.21, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(Cc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: LUANQYDQWJBJTD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.72, ALogP 3.89, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NC1CCCC1
InChIKey: OQXILUIMGCQEMW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.38, ALogP 3.91, HBA 5, HBD 1, PSA 68.02, QED 0.64
Compound (SMILES): O=C(Cc1ccccc1)NC(=S)Nc1ccc(OC(F)F)cc1
InChIKey: IAADVXKWFITRSN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.36, ALogP 3.34, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): O=C(CN1C(=O)C(=O)c2ccccc21)NC1CCCCC1
InChIKey: PLLQFUPUVOHKNW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.33, ALogP 1.66, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12
InChIKey: JNSAQTVOUHMDDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 3.46, HBA 4, HBD 3, PSA 89.84, QED 0.72
Compound (SMILES): COCCOC(=O)C(CC(=O)O)NCc1ccco1
InChIKey: AYWWNXNKVVOLRI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 271.27, ALogP 0.4, HBA 6, HBD 2, PSA 98, QED 0.5
Compound (SMILES): COc1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: IGVLQRBBDHMUOG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.18, ALogP 3.59, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COC(=O)c1c(C)nc2ccccc2c1-c1ccccc1
InChIKey: BZJOCIXEYQFLBA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 277.32, ALogP 4, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ncc3c(n2)CC(c2ccco2)CC3=O)cc1
InChIKey: QBYFNVYQDUFQRC-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 363.37, ALogP 3.24, HBA 6, HBD 1, PSA 94.32, QED 0.76
Compound (SMILES): CCCn1nc2cc(C(=O)NCc3ccccc3OC)ccc2c1OCC
InChIKey: UWPKWVPINCHYSS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.45, ALogP 3.78, HBA 5, HBD 1, PSA 65.38, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC
InChIKey: VQECAMFJPYUKFW-SOFGYWHQSA-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 405.5, ALogP 2.04, HBA 6, HBD 3, PSA 88.69, QED 0.39
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccco1
InChIKey: PICHXUSLNNFDMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.48, ALogP 4.21, HBA 6, HBD 1, PSA 80.91, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)CCC(=O)Nc2cc(C)ccc2OC)cc1
InChIKey: AKTQZKSTAWVSKJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.44, ALogP 2.81, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: NDQSYSWVFRMLQP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.96, ALogP 4.9, HBA 6, HBD 2, PSA 121.65, QED 0.35
Compound (SMILES): Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1
InChIKey: LBUMKMIVJDQDNB-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 377.83, ALogP 5.41, HBA 4, HBD 1, PSA 68.02, QED 0.52
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JQYPMAWMBDCPEJ-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 432.52, ALogP 4.7, HBA 5, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCC1=CCCCC1
InChIKey: YQLUOPVYFRFEOH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.79, ALogP 3.73, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(NCc1cccs1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: MYPRHMBYKCMVNA-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 296.74, ALogP 3.24, HBA 4, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): S=C(NCCCc1ccccc1)Nc1ccccc1Cl
InChIKey: HLESNLDLVYVEGQ-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPN1 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 304.85, ALogP 4.26, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)NC(C)(C)C)s1
InChIKey: ACFUSCXJAOUIHE-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 228.32, ALogP 2.02, HBA 4, HBD 2, PSA 66.91, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(OC)c1
InChIKey: BZXYBUBCQYBQTM-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 277.77, ALogP 2.38, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): O=C(COC(=O)c1ccncc1)c1ccc([N+](=O)[O-])cc1
InChIKey: PLYVWPQINUEOOI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.24, ALogP 2.03, HBA 6, HBD 0, PSA 99.4, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1O)C1CCCCC1
InChIKey: XLJYPSVQUIAXLX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.37, ALogP 2.69, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(-c3ccccc3)nn2)CC1
InChIKey: WSDSYENNNXQWGH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.43, ALogP 3.48, HBA 5, HBD 0, PSA 41.49, QED 0.72
Compound (SMILES): Nn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIKey: CCNCNPDCPOSHTA-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 391.38, ALogP 3.07, HBA 7, HBD 1, PSA 78.21, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nc(C)nc4c3oc3ccccc34)cc2)CC1.Cl
InChIKey: KQEWWCQMRGIPKN-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 401.47, ALogP 4.1, HBA 6, HBD 1, PSA 74.5, QED 0.56
Compound (SMILES): CCc1ccccc1N1C(=O)C2CC(C)=C(C)CC2C1=O
InChIKey: MROAUAZYCIFIHJ-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 283.37, ALogP 3.48, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): CCCC(=O)c1ccc(N2CCCCC2)c(F)c1
InChIKey: GPYJLAVAELCLCJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.33, ALogP 3.8, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1c(-c2nonc2N)nc2ccccc21
InChIKey: PURJOKFQUJNOJE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 392.38, ALogP 2.09, HBA 9, HBD 2, PSA 138.16, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc3c(c2)cc(C)n3C)cc1
InChIKey: CNISVKFXGVWDNN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  66252 nM (pChEMBL 4.178999900817871)
Descriptors: MW 344.44, ALogP 2.97, HBA 4, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCCc2ccccc21)OCO3
InChIKey: WAOIZIWIJZDWOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 492.54, ALogP 4.25, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CSCCC(NC(=O)c1ccco1)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
InChIKey: KJQKTIRRGCJJJQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.34, ALogP 3.32, HBA 7, HBD 2, PSA 110.53, QED 0.55
Compound (SMILES): COc1ccc(-c2c[n+](CC(=O)OC3CC(C)CCC3C(C)C)c3n2CCC3)cc1.[Cl-]
InChIKey: FIVURRSVIOUGBX-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4871 nM (pChEMBL 5.309999942779541)
Descriptors: MW 411.57, ALogP 4.4, HBA 4, HBD 0, PSA 44.34, QED 0.52
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NC4CCCc5ccccc54)C3)ccc21
InChIKey: DKMABXCXWSMXRS-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 469.56, ALogP 2.73, HBA 6, HBD 1, PSA 101.62, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XEHHJKGFLUHKLP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 332.27, ALogP 1.34, HBA 7, HBD 1, PSA 128.75, QED 0.35
Compound (SMILES): C=CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: XMQLSSULHLPDAC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset3. (Class of assay: confirmatory) 
Measurement: EC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 446.99, ALogP 4.13, HBA 7, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): c1ccc(-n2cc(CN3CCC(N4CCOCC4)CC3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: VHMHLMSQYILRJP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 446.55, ALogP 3.56, HBA 7, HBD 0, PSA 51.99, QED 0.6
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCCc2ccccc21
InChIKey: CRNAMWRNIVCQDL-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 288.33, ALogP 3.25, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(C)C(C)=N1
InChIKey: CLEFFSLGCBQTLS-KTKRTIGZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.24, ALogP 1.2, HBA 5, HBD 0, PSA 65.69, QED 0.4
Compound (SMILES): CCOCCCNC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: XSTITQYYSNLZTR-JLHYYAGUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 472.56, ALogP 2.54, HBA 6, HBD 1, PSA 102.01, QED 0.31
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CN1C(=O)CSc2ncccc21
InChIKey: XALIVGVMFVGUBJ-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 355.46, ALogP 2.66, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CCn1c(COc2ccccc2C)nnc1SCC(=O)CC(=O)Nc1ccccc1
InChIKey: SPGIBHCCDZMNQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.53, ALogP 3.88, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): CN1CCc2cc3c(c4c2C1CC41CCC(=NO)CC1)OCO3
InChIKey: QSAYUFLRSCGDQM-UNOMPAQXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.39, ALogP 2.99, HBA 5, HBD 1, PSA 54.29, QED 0.59
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1
InChIKey: UMGIPGWSVDLYDW-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 344.39, ALogP 2.69, HBA 7, HBD 0, PSA 74.33, QED 0.39
Compound (SMILES): Cc1cccc2c(O)c(C(=O)N3CCCCCC3)cnc12
InChIKey: ZPMDIKYEPHEDMB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 3.27, HBA 3, HBD 1, PSA 53.43, QED 0.87
Compound (SMILES): COC(=O)/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(C)\C=C/C=C(C)\C=C/C(=O)O
InChIKey: PETQSXXQDKKRJS-OWLMNNLMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.51, ALogP 5.81, HBA 3, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1
InChIKey: AGRZNUDYTXAQTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.41, ALogP 1.98, HBA 7, HBD 1, PSA 118.16, QED 0.58
Compound (SMILES): O=C(COC(=O)c1ccc(Br)o1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZVYFDCBSYFZFHW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.36, ALogP 3.4, HBA 6, HBD 1, PSA 105.92, QED 0.63