lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N(CCO)Cc3ccccc3)ccc2c1=O
InChIKey: YCZCQMSOWOUWRH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.5, ALogP 2.34, HBA 6, HBD 2, PSA 87.56, QED 0.55
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: RXCBUEUYEMUWAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.36, ALogP 2.18, HBA 5, HBD 2, PSA 57.51, QED 0.84
Compound (SMILES): NNC(=O)c1sccc1OCc1ccc(Cl)cc1Cl
InChIKey: PKSTWWPZBLDSBW-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 317.2, ALogP 3.24, HBA 4, HBD 2, PSA 64.35, QED 0.52
Compound (SMILES): CSc1nnc(S)n1N
InChIKey: PXELSCOPADHBHR-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 162.24, ALogP 0, HBA 6, HBD 2, PSA 56.73, QED 0.35
Compound (SMILES): O=C(CN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: ZUPNTFFWGZHVSX-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 523.62, ALogP 2.83, HBA 5, HBD 3, PSA 131.68, QED 0.41
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(C)(c3ccc(Cl)cc3)CC2(C)C)CC1
InChIKey: YMDSAGGVFVRPDF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426, ALogP 4.41, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1
InChIKey: NKLQCSMKTKEDEQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.33, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.79
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)N1CCCC1
InChIKey: YKNIFCHCAGEHSH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.82, ALogP 2.08, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1C2N=NN(CC(=O)N3N=C(c4cccc5ccccc45)CC3c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: QBICSAQNFIREBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.57, ALogP 4.51, HBA 7, HBD 0, PSA 98.01, QED 0.36
Compound (SMILES): COC(=O)c1nn(-c2ccc3c(c2)OCO3)cc1O
InChIKey: RVUQKIXCRFXABZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.22, ALogP 1.09, HBA 7, HBD 1, PSA 82.81, QED 0.82
Compound (SMILES): CC(C)N=C(S)NN=C1CCCCCCCCCCC1
InChIKey: RAXWCYGIKBJPDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.51, ALogP 4.93, HBA 2, HBD 2, PSA 36.75, QED 0.32
Compound (SMILES): CCOC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12
InChIKey: RKESGJBUEXEPCY-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 325.39, ALogP 3.32, HBA 6, HBD 0, PSA 67.39, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)Nn1cnc2ccccc2c1=O
InChIKey: NVGHPDANMAKXKD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.42, ALogP 3.61, HBA 4, HBD 1, PSA 63.99, QED 0.72
Compound (SMILES): COc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccccc1Cl
InChIKey: FXIXZADJVWSXHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.79, ALogP 4.45, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)c(C#N)c2C)c1C
InChIKey: LNOPZYIFYQIFDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.44, ALogP 4.64, HBA 5, HBD 2, PSA 95.13, QED 0.69
Compound (SMILES): Cl.O=C(CNC1=NCCC1)c1ccc2c(c1)OCCO2
InChIKey: NWBNPOJSZJFFEZ-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 260.29, ALogP 1.42, HBA 5, HBD 1, PSA 59.92, QED 0.84
Compound (SMILES): CCOc1ccc(NC(=O)CNc2ccc(C)cc2Cl)cc1
InChIKey: WGWXPBJDWHCOCY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.8, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): O=C(/C=C/Nc1ccccc1Oc1ccccc1)c1ccco1
InChIKey: XQSBWXOTJCKMTA-OUKQBFOZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.33, ALogP 4.88, HBA 4, HBD 1, PSA 51.47, QED 0.52
Compound (SMILES): CC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIKey: WVCKQXMARHEXBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.39, ALogP 4.13, HBA 7, HBD 1, PSA 67.24, QED 0.79
Compound (SMILES): COc1ccccc1C1C([N+](=O)[O-])=CC([N+](=O)[O-])=CN1C
InChIKey: OBQPGIJAIYVZLY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.26, ALogP 1.96, HBA 6, HBD 0, PSA 98.75, QED 0.62
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: KMJQRLFWICNYKU-RVDMUPIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.55, ALogP 4.07, HBA 6, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)O)n2Cc2ccccc2)c1
InChIKey: LQNMRPASAKWOJP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.45, ALogP 3.39, HBA 6, HBD 1, PSA 77.24, QED 0.61
Compound (SMILES): C=CCn1c(S)nnc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: WTKALAMTFYYBNF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.57, ALogP 4.84, HBA 5, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: LVZQSNFYWLTGSV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.48, ALogP 3.29, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CCn1nccc1C(=O)NC1=C(C#N)CCC1
InChIKey: SJLIGIHNAVEWAO-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 230.27, ALogP 1.59, HBA 4, HBD 1, PSA 70.71, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1
InChIKey: HBYIHFMJVUHBHY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.76, ALogP 3.96, HBA 4, HBD 0, PSA 59.48, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSCc2ccc(Br)cc2)c1
InChIKey: IUYGKYJUKMVJCK-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.33, ALogP 3.89, HBA 6, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)c2cccnc12
InChIKey: IKPQBCMASQDVCE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.87, ALogP 3.77, HBA 4, HBD 1, PSA 68.29, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(N)=O)c3ccccc32)cc1
InChIKey: JBPJRXPCXUFJAX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.37, ALogP 3.46, HBA 5, HBD 3, PSA 122.07, QED 0.62
Compound (SMILES): CCCc1nc(SCC(=O)NNC(=O)C2CCCCC2)c2ccccc2n1
InChIKey: YAAOJFKWOGDMQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 386.52, ALogP 3.4, HBA 5, HBD 2, PSA 83.98, QED 0.45
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NC2CCCCCCC2)cc1C
InChIKey: ZTGFKAWGADUDLX-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 401.55, ALogP 2.92, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CCC(C)NC(=O)CSc1nnc(-c2cc(-c3ccc(C)cc3)nc3ccccc23)n1N
InChIKey: ZPXOWXTZGNZWDW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.58, ALogP 4.19, HBA 7, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): O=C(/C=C\Nc1ccc2c(c1)OCO2)c1ccc(Cl)s1
InChIKey: DHLUCOJSPRZECR-WAYWQWQTSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  19900 nM (pChEMBL 4.701000213623047)
Descriptors: MW 307.76, ALogP 3.94, HBA 5, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: ATJLMUPTUZFLBK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.63, ALogP 4.24, HBA 6, HBD 0, PSA 46.3, QED 0.39
Compound (SMILES): Cc1cc(-c2ccccc2)nn1-c1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIKey: RQMHTJLFWNKCKJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.36, ALogP 1.12, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccc(Br)cc3)no2)c1
InChIKey: KFRRTXRVGFPNFT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.2, ALogP 4.18, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1
InChIKey: UKGPNGQBAYRYNZ-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 475.34, ALogP 3.6, HBA 5, HBD 3, PSA 127.36, QED 0.38
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(CC(O)COc2cc(Cl)ccc2Cl)CC1
InChIKey: OKIPRCKCBDVSAH-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 451.4, ALogP 2.8, HBA 6, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): COC(CN(C(=O)CCl)C(C(=O)NC1CCCCC1)c1ccccc1C)OC
InChIKey: SZASELIGDZEEFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 410.94, ALogP 3.17, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(OC)c3)n2)s1
InChIKey: GZGQOEHHOLCDED-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 430.6, ALogP 6.24, HBA 7, HBD 2, PSA 76.14, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21
InChIKey: GQFDOZWMSJOQCS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.45, ALogP 2.56, HBA 5, HBD 1, PSA 63.05, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCCN3CCOCC3)no2)cc1
InChIKey: YGKZGNJEWIXYEQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 329.4, ALogP 2.1, HBA 5, HBD 1, PSA 67.6, QED 0.82
Compound (SMILES): CCOC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: DEEXLKKUVZFNST-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 262.35, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)CSc1nnnn1C1CCCC1
InChIKey: VDRMROFQRBJXPM-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 352.85, ALogP 3.43, HBA 7, HBD 0, PSA 69.9, QED 0.59
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccco1
InChIKey: JEMVOMWIFJNADH-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 417.51, ALogP 3.63, HBA 7, HBD 1, PSA 76.19, QED 0.51
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCCCC2C)c1.Cl
InChIKey: YSNKPLHLWOHLAC-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 277.41, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZZVSNTUDHXGDJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.43, ALogP 1.87, HBA 9, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC(=O)N(C)C
InChIKey: RZEDGXFUUJPHNQ-VZUCSPMQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.42, ALogP 3.15, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)cc1
InChIKey: PXDYSWGYXBLZMD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 363.17, ALogP 2.86, HBA 5, HBD 2, PSA 80.64, QED 0.49
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CC(C)(C)C)c1
InChIKey: OTJVKKLXJLEMLV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.48, ALogP 3.89, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(-c2nc(N)s[n+]2-c2ccccc2)cc1.[Br-]
InChIKey: HXRUMXXHAIUADW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.37, ALogP 2.98, HBA 3, HBD 1, PSA 42.79, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1O
InChIKey: OWJPCZXVMPOWCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.44, ALogP 1.48, HBA 7, HBD 2, PSA 121.97, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: DWAPVFVWQMMKKT-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 442.51, ALogP 2.98, HBA 5, HBD 2, PSA 82.77, QED 0.44
Compound (SMILES): CC[N+](C)(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.[Br-]
InChIKey: VVNURBHVZVOBGR-UHFFFAOYSA-M
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 318.87, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)cc1
InChIKey: QKNWCKIISBFDQN-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 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1
InChIKey: XOBWISOUBKRPIP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.4, ALogP 4.68, HBA 5, HBD 0, PSA 86.51, QED 0.32
Compound (SMILES): ClCc1nc2ccccc2c2ccccc12
InChIKey: LIFHMKCDDVTICL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 227.69, ALogP 4.13, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2
InChIKey: KRTDMKKWWSVCHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.39, ALogP 1.97, HBA 6, HBD 0, PSA 82.14, QED 0.76
Compound (SMILES): O=C(Nc1ccc(-c2noc(CCc3ccccc3)n2)cc1)c1cccnc1
InChIKey: AGHWKNNZUZXNMW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 370.41, ALogP 4.17, HBA 5, HBD 1, PSA 80.91, QED 0.55
Compound (SMILES): N=C1/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=CN12
InChIKey: ZHDHWBNMUXCHOF-QQIMZPRMSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.37, ALogP 3.16, HBA 6, HBD 1, PSA 104.59, QED 0.51
Compound (SMILES): O=C(O)Cc1sc(NCc2ccco2)nc1-c1ccccc1
InChIKey: RTJZHRZDRSVKHX-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 314.37, ALogP 3.64, HBA 5, HBD 2, PSA 75.36, QED 0.73
Compound (SMILES): CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIKey: PBZFNQKIGGFCMA-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 351.47, ALogP 1.25, HBA 4, HBD 0, PSA 60.93, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1C
InChIKey: OKMWXBPSNHWLAG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): COc1ccc(-c2nnn(Cc3nc(N)nc(N4CCOCC4)n3)n2)cc1OC
InChIKey: WLELZOITIODRHZ-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.42, ALogP 0.01, HBA 12, HBD 1, PSA 139.22, QED 0.6
Compound (SMILES): CCOc1ccc(-c2nc(O)c3c(-c4cccs4)csc3n2)cc1
InChIKey: ALWUDACSGSWMTE-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 354.46, ALogP 5.19, HBA 6, HBD 1, PSA 55.24, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NCCc2csc(C)n2)cc1
InChIKey: IYJMDHSBYOSOCO-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 260.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XNCISNNKIDDJDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 1.42, HBA 7, HBD 1, PSA 110.08, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)c1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1
InChIKey: FPIQHUMBYFWHFH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.92, ALogP 5.7, HBA 5, HBD 3, PSA 109.67, QED 0.31
Compound (SMILES): Cc1ccc(C)c(NC(=O)Cc2nc(CCl)cs2)c1
InChIKey: OMSUYSUJHQGZCE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 294.81, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC(C)c1cc(NC(=O)CCl)on1
InChIKey: BMDFCFKINGWUMV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 202.64, ALogP 1.98, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3nnnn3C)cc2)cc1
InChIKey: NFAPMGKIYVADQP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.42, ALogP 3.06, HBA 6, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: BMLAIXNFJAMXDJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.44, ALogP 2.76, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): COc1cccc(OCc2nnc(-c3cccs3)o2)c1
InChIKey: HLOXAZSGBGIGGN-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 288.33, ALogP 3.39, HBA 6, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C(C)C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: OWHGVHMSWQFUKQ-XUZZJYLKSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27089 nM (pChEMBL 4.570000171661377)
Descriptors: MW 513.48, ALogP 4.12, HBA 5, HBD 1, PSA 57.17, QED 0.58
Compound (SMILES): FC(F)C(F)(F)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: AAKQZDCEBUKFHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.64, ALogP 4.09, HBA 1, HBD 1, PSA 28.68, QED 0.84
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2)cc1OC
InChIKey: YBNWPCLPVYNQSD-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 455.51, ALogP 4.59, HBA 5, HBD 2, PSA 87.68, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCC2)c1C
InChIKey: RKSGQMDYWYNDEH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.35, ALogP 2.48, HBA 3, HBD 2, PSA 71.19, QED 0.83
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2
InChIKey: VWFFSYLPEUQLGL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 412.47, ALogP 3.5, HBA 7, HBD 1, PSA 108.5, QED 0.61
Compound (SMILES): Cc1nnc(NC(=O)CSC2CCCCC2)s1
InChIKey: WJJSOEHJHLFZKK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.41, ALogP 2.85, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): CCOC(=O)/C(=C\c1cn(C)c2ccccc12)[N+](=O)[O-]
InChIKey: IZODEPSQUDMHCN-MDWZMJQESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.28, ALogP 2.36, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AEUFNXCAQHWQDI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.81, ALogP 4.09, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COCCn1c(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)nc2ccccc21
InChIKey: XMPDESDHYUTLJL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.34, ALogP 4.42, HBA 6, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: MKSIWYUSELUWPE-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 350.49, ALogP 2.57, HBA 6, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)CC1
InChIKey: SJUIEJCZTWSYJO-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 479.99, ALogP 2.83, HBA 5, HBD 0, PSA 87.23, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2noc(-c3ccccc3F)n2)cc1)c1cccs1
InChIKey: ZSYZGQACUGKIGY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.39, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): CC(C)c1ccc(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1
InChIKey: CYZKTNRBHHYWTP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.45, ALogP 3.45, HBA 4, HBD 0, PSA 47.34, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)C2=O)cc1
InChIKey: KAAOWFYJWYUWIZ-XEXQVEHGSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.32, ALogP 2.81, HBA 4, HBD 1, PSA 79.62, QED 0.7
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1
InChIKey: RTQZCOVCWZHSEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 436.53, ALogP 4.42, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: FNGXKNIONZINKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.9, ALogP 4.24, HBA 7, HBD 1, PSA 122.99, QED 0.27