lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C
InChIKey: XJJAALYAYYMMKH-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 260.29, ALogP 2.5, HBA 5, HBD 0, PSA 55.57, QED 0.79
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-BBGACYKPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NC(C)(C)C)nnc1-c1ccoc1C
InChIKey: CCOVQMBWQASVQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.53, ALogP 4.24, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: CZINSDVPNPAXDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.62, ALogP 4.43, HBA 6, HBD 1, PSA 93.53, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c(Cl)c1
InChIKey: ADIXXZRCENEFAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.8, ALogP 4.14, HBA 3, HBD 2, PSA 63.13, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1
InChIKey: CHIIKGKPQMCWHO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.99, ALogP 2.98, HBA 7, HBD 2, PSA 118.22, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1
InChIKey: QKXYXSPMMQZDDM-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.55, ALogP 2.77, HBA 7, HBD 1, PSA 102.76, QED 0.59
Compound (SMILES): N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1
InChIKey: BHRZLQXUNCBBJD-SEYXRHQNSA-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 267.36, ALogP 3.43, HBA 4, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1
InChIKey: WTNCQMJRJLLXFO-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 515.54, ALogP 3.13, HBA 8, HBD 1, PSA 137.31, QED 0.3
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C
InChIKey: BXWAOHFHCGZMGO-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 443.44, ALogP 1.7, HBA 7, HBD 1, PSA 123.6, QED 0.71
Compound (SMILES): C[C@H](CO)NC(=O)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: HOHJGPDAAXLSLJ-LJYZBVLISA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 448.5, ALogP 3.38, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): O=C(O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NBOVYESWDPHPIV-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 343.32, ALogP 2.42, HBA 8, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(Cl)cc1
InChIKey: HBYLTSVRVCYNLD-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 350.76, ALogP 3.07, HBA 5, HBD 1, PSA 90.7, QED 0.47
Compound (SMILES): Oc1c(C(O)(c2ccccc2)c2ccc3ccccc3c2O)ccc2ccccc12
InChIKey: GFHLSVFXRWFTIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.45, ALogP 5.69, HBA 3, HBD 3, PSA 60.69, QED 0.35
Compound (SMILES): Cn1c(C(=O)N2CCCc3ccccc32)cc2sccc21
InChIKey: MREOFXWHBGCHBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.39, ALogP 3.83, HBA 3, HBD 0, PSA 25.24, QED 0.67
Compound (SMILES): Cc1ccsc1C(=O)N(c1nc2ccccc2s1)c1c(C)cccc1C
InChIKey: BFEKQJJMKVEHSC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.52, ALogP 6.26, HBA 4, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): C=CCOn1c(=O)c(-c2ccc(OC)c(OC)c2)[n+]([O-])c2ccccc21
InChIKey: MDCVWIVWPWVQIQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.36, ALogP 1.93, HBA 6, HBD 0, PSA 76.63, QED 0.38
Compound (SMILES): CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3
InChIKey: GXTLJSGDMQXDSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.33, ALogP 1.6, HBA 6, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIKey: MEZJKTNGSGYEKS-DEDYPNTBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.3, ALogP 4.47, HBA 5, HBD 3, PSA 138.64, QED 0.24
Compound (SMILES): Cn1c(=O)cc(N2CCCCC2)[nH]c1=O
InChIKey: FPQAECSZKHNHNQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 209.25, ALogP 0.06, HBA 4, HBD 1, PSA 58.1, QED 0.71
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NC(=O)NCc1ccccc1
InChIKey: RJLBCUMJFKZFEK-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 455.87, ALogP 2.9, HBA 5, HBD 2, PSA 77.57, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1C
InChIKey: YLOWDSTZZVRWLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.47, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C(Nc1ncccc1Cl)c1cc2ccccc2o1
InChIKey: PJKOQNXSUDKEGW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 272.69, ALogP 3.73, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): COC(=O)CN1C(=O)[C@H]2[C@@H](c3ccc(C)o3)N3C(=O)CN(Cc4ccc(-c5ccccc5)cc4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: PEOXNYIVSJEGLR-ACXCVDCASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 555.59, ALogP 2.71, HBA 7, HBD 0, PSA 117.44, QED 0.34
Compound (SMILES): N#Cc1nc(-c2ccccc2)oc1NCc1ccco1
InChIKey: YJZZNAHNXAVRCS-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 265.27, ALogP 3.42, HBA 5, HBD 1, PSA 74.99, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCSCc1ccccc1
InChIKey: ADCRMCVRXPLBKO-VAWYXSNFSA-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 297.42, ALogP 3.75, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIKey: CYYONMRKDWZZKA-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 439.99, ALogP 4.67, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CC(OC(=O)c1cccnc1SCc1cc(=O)n2ccccc2n1)c1ccccn1
InChIKey: RAMFRUQUUHYKGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 418.48, ALogP 3.69, HBA 8, HBD 0, PSA 86.45, QED 0.35
Compound (SMILES): C=CCn1c(S)nnc1C(CC(C)C)CC(C)O
InChIKey: LEGLSVUVSHFHNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.41, ALogP 2.65, HBA 5, HBD 2, PSA 50.94, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3CCCN3c3cc(C(F)(F)F)ccc32)cc1
InChIKey: FKRDXYKXWCMLIY-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 412.43, ALogP 3.89, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): COc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)c(OC)c1
InChIKey: XLVYLCMDEIQVSF-SOFGYWHQSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.38, ALogP 2.82, HBA 5, HBD 2, PSA 72.73, QED 0.65
Compound (SMILES): COc1cc(-c2nc3ncccn3c2Nc2ccc(C)cc2C)ccc1O
InChIKey: KIPPXLRQAYQBSL-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.42, ALogP 4.47, HBA 6, HBD 2, PSA 71.68, QED 0.56
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: YZQKGRSNLHJEED-FMIVXFBMSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.47, ALogP 4.23, HBA 6, HBD 1, PSA 79.16, QED 0.52
Compound (SMILES): C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccccc3)nnc12
InChIKey: JTTLQOYKPSLGDP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.44, ALogP 3.65, HBA 7, HBD 1, PSA 64.22, QED 0.57
Compound (SMILES): N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1)C(=O)NCCCn1ccnc1
InChIKey: DJWIMNQNQGHKNG-ITYLOYPMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.61, ALogP 5.57, HBA 7, HBD 1, PSA 97.76, QED 0.13
Compound (SMILES): CCCCc1ccc(NC(=O)N[C@H](C(=O)O)C(C)CC)cc1
InChIKey: UGTCQNZJDLMHSO-CVRLYYSRSA-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 306.41, ALogP 3.65, HBA 2, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1
InChIKey: KWZKTSUUZJDQKQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 537.86, ALogP 4.94, HBA 5, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): COCc1cc(C)nc2sc3c(=O)oc(C)nc3c12
InChIKey: SXJKTOXHZOOLDU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 2.56, HBA 6, HBD 0, PSA 65.22, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(C3=COCCO3)o2)c1
InChIKey: CPPPIJCJJRDPPZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.27, ALogP 1.98, HBA 6, HBD 1, PSA 86.48, QED 0.93
Compound (SMILES): O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccncc2)N1CCN1CCOCC1
InChIKey: YJAAHKFDCOFFTP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.42, ALogP 2.2, HBA 6, HBD 0, PSA 75.88, QED 0.66
Compound (SMILES): CCN(Cc1ccccc1)C(c1cccs1)c1nnnn1C1CCCCC1
InChIKey: QLPCICJMQRAXDA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.55, ALogP 4.85, HBA 6, HBD 0, PSA 46.84, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccc(C)cc3)c2N)cc1OCC
InChIKey: UKTOGNNLSYPQFN-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 466.54, ALogP 2.58, HBA 8, HBD 3, PSA 133.39, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2N=C(c2ccccc2)C1Br
InChIKey: GYTOODLZJOYSOY-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 315.17, ALogP 3.52, HBA 2, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
InChIKey: ITAXYYNQZUTCNK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 417.42, ALogP 3.84, HBA 6, HBD 1, PSA 72.18, QED 0.54
Compound (SMILES): CCOC(=O)Cn1cc(C(=O)c2ccccc2F)c2ccccc21
InChIKey: DVEMXRNOYCOSKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.34, ALogP 3.57, HBA 4, HBD 0, PSA 48.3, QED 0.53
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: YJMXSRRGUUFYRB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 296.35, ALogP 0.23, HBA 4, HBD 0, PSA 66.92, QED 0.78
Compound (SMILES): CCC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIKey: GODLESIASLLMLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.86, ALogP 3.52, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CCOc1ccc2nc(N=C(N)N=C(S)Nc3cccc(OC)c3)nc(C)c2c1
InChIKey: ZVQFHESFSLLHPK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 410.5, ALogP 3.69, HBA 5, HBD 3, PSA 107.01, QED 0.34
Compound (SMILES): COc1cccc2c(=O)n(CC(=O)N3CCCc4ccccc43)ccc12
InChIKey: DFUFJXQPMSKHNL-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 348.4, ALogP 2.99, HBA 4, HBD 0, PSA 51.54, QED 0.73
Compound (SMILES): N=C(NOC(=O)c1cccc2ccccc12)c1ccc(Br)cc1
InChIKey: IVDBCHMLCONBKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.22, ALogP 4.29, HBA 3, HBD 2, PSA 62.18, QED 0.4
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O
InChIKey: XYSBXWHOPFBPGQ-NVNXTCNLSA-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 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.54
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YEFOORYYETXYLM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.32, ALogP 3.17, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): O=C(CCS(=O)(=O)c1ccccc1)Nc1nccs1
InChIKey: QQRMMXXCQWHJEQ-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 296.37, ALogP 1.95, HBA 5, HBD 1, PSA 76.13, QED 0.91
Compound (SMILES): O=C(O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1
InChIKey: ZTKZQYVWQKJBKX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 2.79, HBA 6, HBD 1, PSA 80.9, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3ccco3)nc2C1
InChIKey: BKQSLNZMCJXRLN-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 290.34, ALogP 3.14, HBA 5, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1
InChIKey: CIUVLAOKVYFLDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.41, ALogP 1.13, HBA 7, HBD 0, PSA 73.14, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccn2)c(Cl)c1Cl
InChIKey: AMOCNPFWEAZFQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.22, ALogP 2.88, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): CC(=O)c1ccc(CCCCCCCCCC(=O)O)s1
InChIKey: HDTZBTOOXZUCLB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 296.43, ALogP 4.7, HBA 3, HBD 1, PSA 54.37, QED 0.48
Compound (SMILES): CCCCNCCOCCOc1ccc(C)cc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: KNQOKJGOLHXZND-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 2.69, HBA 5, HBD 1, PSA 73.63, QED 0.39
Compound (SMILES): CCC(C)c1ccc(NC(=S)N2CCCC2)cc1
InChIKey: WLAXXULXMMFIAQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.42, ALogP 3.99, HBA 1, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)(C)C)cc1Cl
InChIKey: POWORFGEMBONJX-LFIBNONCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.94, ALogP 4.33, HBA 6, HBD 1, PSA 84.14, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1
InChIKey: XTGKRJLDHMHYJF-QFIPXVFZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 39050 nM (pChEMBL 4.409999847412109)
Descriptors: MW 473.6, ALogP 3.26, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccccn1)N1CCC(C(N)=O)CC1
InChIKey: FMNVUAXKHPGQSN-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 348.45, ALogP 3.16, HBA 3, HBD 2, PSA 75.01, QED 0.76
Compound (SMILES): O=C(OC1CCCCC1=O)c1cc(=O)c2ccccc2o1
InChIKey: OCOKSABXFHUARZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.28, ALogP 2.46, HBA 5, HBD 0, PSA 73.58, QED 0.79
Compound (SMILES): COC(=O)CC1COc2ccccc2N1C(=O)c1cccc(C(F)(F)F)c1
InChIKey: PQERKUUXYXXLBT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.33, ALogP 3.68, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2cccc(Cl)c2)cc1OC
InChIKey: XSEQVNATOADPHF-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 336.84, ALogP 4.7, HBA 3, HBD 2, PSA 42.85, QED 0.48
Compound (SMILES): Oc1ccc(/C=C/c2c(F)cccc2F)c2cccnc12
InChIKey: WGNVISLMPWGORV-SOFGYWHQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 9127.5 nM (pChEMBL 5.039999961853027)
Descriptors: MW 283.28, ALogP 4.39, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)cc1C
InChIKey: FGMUTPUEKDGDLW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.42, ALogP 4.72, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C(C#N)C#N)cc1
InChIKey: LVEFECNYMPBHFS-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 305.36, ALogP 1.53, HBA 6, HBD 1, PSA 109.35, QED 0.63
Compound (SMILES): O=C(CCl)c1ccc(Oc2ccc(C(=O)CCl)cc2)cc1
InChIKey: JVVSVPLSTGMSJT-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 323.18, ALogP 4.32, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): Cc1ccc(C)c(-n2c3nc(=O)n(C)c(=O)c-3cc3ccccc32)c1
InChIKey: PAHAEQHYHDDWHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 2.81, HBA 5, HBD 0, PSA 56.89, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccc4c(c3)OCO4)c2N)cc1
InChIKey: DZSYLLQNAVDJEY-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 408.42, ALogP 1.47, HBA 8, HBD 3, PSA 133.39, QED 0.56
Compound (SMILES): CN(C)c1ccc(-c2cccc(C3CC=CC4C3C(=O)N(Cc3ccccc3)C4c3ccc4ccccc4c3)c2)cc1
InChIKey: ITXZGYAYVGPCCN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 548.73, ALogP 8.63, HBA 2, HBD 0, PSA 23.55, QED 0.2
Compound (SMILES): CC(C)N1CCN(Cc2cccn2-c2nccs2)CC1CCO
InChIKey: YTRUPNWYOFOMHU-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 334.49, ALogP 2.21, HBA 6, HBD 1, PSA 44.53, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)CN1Cc1ccccc1
InChIKey: LHEMTKKZJUCLTK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.33, ALogP 3.2, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(C)CCS3)cc1
InChIKey: DTFMOENVMIOAGE-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 328.44, ALogP 3.17, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC(=O)c1ccc(N2C(=O)N(CC(=O)c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1
InChIKey: GHOKQPSXVZWPNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.5, ALogP 4.22, HBA 5, HBD 0, PSA 91.83, QED 0.55
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2cccnc2)cc1
InChIKey: DYWWDXAHINBQKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.3, ALogP 1.63, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): Cc1ccc(-n2[nH]c(=O)c(-c3ccccn3)c2C)cc1
InChIKey: RAYLGOSAWMETHH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.32, ALogP 2.84, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: HMDMHDIQJYYRER-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 1.83, HBA 7, HBD 1, PSA 97.41, QED 0.59
Compound (SMILES): Cc1ccc2sc(C)[n+](CCC(C)S(=O)(=O)[O-])c2c1
InChIKey: YOADRIRJKGAPFT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.42, ALogP 2.13, HBA 4, HBD 0, PSA 61.08, QED 0.64
Compound (SMILES): CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N
InChIKey: LACSRWAGKGRVDZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.5, ALogP 3.91, HBA 8, HBD 1, PSA 122.02, QED 0.37
Compound (SMILES): CN(C)/C(CN1CCN(C=O)CC1)=C1\N=C(c2ccccc2)OC1=O
InChIKey: KHFMMJHZVOOTLJ-NXVVXOECSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.4, ALogP 0.54, HBA 6, HBD 0, PSA 65.45, QED 0.44
Compound (SMILES): CNC(=O)c1ccsc1NC(=O)c1ccc(Cl)s1
InChIKey: STXNHRWENYHPIJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.79, ALogP 3.07, HBA 4, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1
InChIKey: HAGMYIYXKZBRNN-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 404.42, ALogP 2.71, HBA 7, HBD 0, PSA 85.27, QED 0.72
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FRHHUZOVMQSHII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.49, ALogP 1.64, HBA 7, HBD 3, PSA 133.1, QED 0.42