lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNC(=O)CC2(CC3=NS(=O)(=O)c4ccccc4N3)CCCC2)cc1OC
InChIKey: PHONKOGCQYGWNC-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 485.61, ALogP 3.92, HBA 6, HBD 2, PSA 106.09, QED 0.56
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NCC1CCCO1
InChIKey: QJKZVKPPNGGILJ-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 393.51, ALogP 4.13, HBA 4, HBD 2, PSA 67.01, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1
InChIKey: OUJSMSFLPHKLQT-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 311.39, ALogP 1.87, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)C2CC(=O)N(c3ccccc3)C2)cc1OC
InChIKey: FPKGOIJLFUWQAR-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 368.43, ALogP 2.42, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCCn1c(N)c(CC)c(=O)[nH]c1=O
InChIKey: CCEQIPOSPYCTFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.24, ALogP 0.09, HBA 4, HBD 2, PSA 80.88, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1ccc(Cn2cccn2)o1)NC12CC3CC(CC(C3)C1)C2
InChIKey: HHWDRPOZXCSNHT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.45, ALogP 2.44, HBA 5, HBD 3, PSA 101.19, QED 0.71
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Br)cc1
InChIKey: GFQNWKJLSYSTGO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 8364 nM (pChEMBL 5.079999923706055)
Descriptors: MW 462.34, ALogP 6.45, HBA 4, HBD 0, PSA 52.33, QED 0.3
Compound (SMILES): Cc1cc(=O)n(C)c(=O)n1CCCCCOc1cccc([N+](=O)[O-])c1
InChIKey: HQJWXRQCQJFKLK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.37, ALogP 2.01, HBA 7, HBD 0, PSA 96.37, QED 0.41
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIKey: GSKOMEFPGWQLLM-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 414.42, ALogP 3.97, HBA 6, HBD 1, PSA 107.13, QED 0.4
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1
InChIKey: CSGIDJUDHDLRLI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.46, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): Nc1cc(-c2ccco2)no1
InChIKey: MKXZGFIJQYOAAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 150.14, ALogP 1.52, HBA 4, HBD 1, PSA 65.19, QED 0.67
Compound (SMILES): CC(C)CCN1CCN(Cc2cnc(-c3ccccc3)s2)CC1CCO
InChIKey: XEQULGDRLPZBKT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 373.57, ALogP 3.72, HBA 5, HBD 1, PSA 39.6, QED 0.77
Compound (SMILES): COc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br
InChIKey: SLVZCCAZHUWUNK-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 394.29, ALogP 3.43, HBA 3, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): Cc1cc(C)c(NC(=O)C[S+]([O-])CC(=O)NC2CCCc3ccccc32)c(C)c1
InChIKey: XGGOJNUNMUWLIQ-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 412.56, ALogP 3.49, HBA 3, HBD 2, PSA 81.26, QED 0.71
Compound (SMILES): Cc1[nH]c2ccccc2c1SCCNC(=O)c1ccc(Br)o1
InChIKey: PIPHKYPWUVGDBU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.28, ALogP 4.35, HBA 3, HBD 2, PSA 58.03, QED 0.51
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1CC)c1ccccc1
InChIKey: KNYJGUGUZNCXSC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.58, ALogP 3.57, HBA 9, HBD 0, PSA 95.78, QED 0.28
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCOCC2)CC1
InChIKey: BEDWAXDWZAFXKE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 461.01, ALogP 3.35, HBA 6, HBD 1, PSA 70.84, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1
InChIKey: YIPJUFZGMOPEIF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 434.59, ALogP 3.48, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c3ccccc3C2=O)cc1C
InChIKey: ZQCBWVJVVANREM-UQQQWYQISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 525.59, ALogP 4.53, HBA 7, HBD 2, PSA 121.36, QED 0.28
Compound (SMILES): Cc1cc(O)cc(O)c1C(=O)Cc1cscn1
InChIKey: SXBIXBCMSIGHAW-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 249.29, ALogP 2.29, HBA 5, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CN(Cc1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1
InChIKey: CRMZIAJNEPXBMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.37, ALogP 3.61, HBA 5, HBD 1, PSA 79.5, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccccn2)cc1
InChIKey: MTOCDBQCUACZID-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.45, ALogP 3.26, HBA 6, HBD 1, PSA 88.32, QED 0.61
Compound (SMILES): COc1ccc(-n2nc(C(C)=O)c(=O)[nH]c2=O)cc1
InChIKey: INDANFLNUJWOPV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 261.24, ALogP 0.13, HBA 6, HBD 1, PSA 94.05, QED 0.79
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)CC(=O)Nc1ccc(Cl)cc1
InChIKey: UDKALAXQAALXOE-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 387.85, ALogP 3.01, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc(=O)c(Cc3ccccc3)c2O)cc1
InChIKey: NSDYSXRQXZRSHT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508, ALogP 4.92, HBA 7, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)Nc1ccc(Cl)cn1
InChIKey: LJMDAVBLOACJGD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.12, ALogP 3.43, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): O=C(CC(NS(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCc1cccnc1
InChIKey: DFCKLWYHRRMRBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.89, ALogP 3.05, HBA 5, HBD 2, PSA 101.3, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1
InChIKey: AXJLSBXWFDATBZ-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 427.46, ALogP 2.15, HBA 6, HBD 2, PSA 108.63, QED 0.67
Compound (SMILES): CSc1nc2n(n1)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: WAHMAFPGCLVVII-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 318.43, ALogP 3.73, HBA 7, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): Cc1nn(CC(=O)Nc2nnc(CC(=O)N3CCCC3)s2)c(=O)c2ccccc12
InChIKey: VMGDLLVFQSFQLZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.48, ALogP 1.36, HBA 8, HBD 1, PSA 110.08, QED 0.68
Compound (SMILES): O=C1CN2C(=C1c1ccccc1)NC(=O)c1ccccc12
InChIKey: ABPHLWTZNRABDN-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 276.3, ALogP 2.19, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc(C)cs1
InChIKey: HVMHNZSOFDCOMD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 365.48, ALogP 2.17, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCN1CCOCC1
InChIKey: FALDMNVTRFXNIT-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 493.61, ALogP 5.01, HBA 7, HBD 1, PSA 72.21, QED 0.33
Compound (SMILES): COCCNc1oc(COc2cccc(C)c2)nc1C#N
InChIKey: VMEJAVPBPGNWRU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.32, ALogP 2.49, HBA 6, HBD 1, PSA 80.31, QED 0.79
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C3CSCCSC3)C2)c(OC)c1
InChIKey: OZXBLABFZFSYBQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.56, ALogP 3.45, HBA 6, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC1(C)C=Cc2c(O)nc3ccccc3c2O1
InChIKey: PXNMNABLQWUMCX-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 227.26, ALogP 3.12, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CC)sc2c1CCCC2
InChIKey: VQWHFTVRVUGZBL-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 509.66, ALogP 5.29, HBA 8, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Br)cc1)c1ccc(NCc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIKey: IIRGMCJEZDOTOB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 529.37, ALogP 4.38, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): O=C(COC(=O)CCc1nc(O)c2ccccc2n1)NC(c1ccccc1)c1ccccc1
InChIKey: COJHGRKGGVLGCT-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 441.49, ALogP 3.72, HBA 6, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)nc(CN1CCN(C(C)=O)CC1)n2C
InChIKey: IDADDDVXUDBRNY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.43, ALogP 1.81, HBA 6, HBD 1, PSA 79.7, QED 0.9
Compound (SMILES): CCN1CCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1
InChIKey: JQZXXVPQOJLHCM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 430.57, ALogP -0.05, HBA 6, HBD 0, PSA 82.63, QED 0.62
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1
InChIKey: FEESEYQAWPFCPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.99, ALogP 3.73, HBA 5, HBD 1, PSA 48.72, QED 0.62
Compound (SMILES): Cn1c(C(O)c2ccccc2F)nc(Cl)c1Cl
InChIKey: GYOSMBVCCHJYGS-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 275.11, ALogP 2.95, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): CCNc1nc(SCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: PTJJHGMNKVNERS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 331.44, ALogP 2.43, HBA 7, HBD 1, PSA 63.17, QED 0.82
Compound (SMILES): O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1
InChIKey: RRKSAJNBVGIOBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.23, ALogP 5.91, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)c1ccccc1
InChIKey: FYOXHNAEMBJQEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.38, ALogP 3.67, HBA 4, HBD 0, PSA 47.03, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cn1
InChIKey: WYXISUZQNKBRCE-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 343.2, ALogP 2.65, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)c(F)c1
InChIKey: ZAIYKTSTPLXRBP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.46, ALogP 0.88, HBA 6, HBD 2, PSA 88.49, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)OC(C(=O)c2ccc(C)c(C)c2)c2ccccc2)c(C)c1
InChIKey: AXBKTRFIFVUMEB-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.54, ALogP 5.81, HBA 4, HBD 1, PSA 72.47, QED 0.35
Compound (SMILES): COCCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1ccco1
InChIKey: YPNZTHKWSFZQLZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.43, ALogP 3.17, HBA 8, HBD 0, PSA 79.38, QED 0.42
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c3cnccn23)cc1
InChIKey: ROELSGOQAKWUPG-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 269.26, ALogP 1.89, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccs1
InChIKey: CBQHZWWCMNWOBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.5, ALogP 3.54, HBA 8, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): CNC(=O)/C=C1\NC(C)(C)Cc2c1ccc1ccccc21
InChIKey: WFUUIWOZBATLTO-YBEGLDIGSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 280.37, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(c3ncccn3)CC2)sc(C(N)=O)c1C
InChIKey: KZTHAVHWJFQNQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.48, ALogP 0.49, HBA 9, HBD 2, PSA 130.75, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccsc2)C2=C(O)CC(c3ccccc3)CC2=N1
InChIKey: ALHQNZLACBUYGW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.56, ALogP 6.73, HBA 4, HBD 2, PSA 61.69, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)[C@@H](NC(N)=O)C(C)C)c1
InChIKey: MVXXSAJVRGNGAZ-LBPRGKRZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 277.32, ALogP 1.52, HBA 3, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccoc1C
InChIKey: KYNCAVWXFPWLDN-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 345.4, ALogP 3.98, HBA 6, HBD 0, PSA 60.92, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: ULYODDVAQPLIGC-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 399.47, ALogP 3.37, HBA 5, HBD 1, PSA 93.3, QED 0.49
Compound (SMILES): COc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1
InChIKey: PMVMZHXCYPLPCF-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 309.3, ALogP 4.1, HBA 5, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): CCOCCn1c(SCc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: SCZGDNTUTBKVNY-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 412.87, ALogP 2.54, HBA 7, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): O=C(/C=C\c1ccc2c(c1)OCO2)NC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCCC1
InChIKey: LPLHJOLENPMRAE-UITAMQMPSA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.49, ALogP 3.66, HBA 6, HBD 2, PSA 95.12, QED 0.68
Compound (SMILES): O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: ONLMRIYNWGCRLQ-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 441.24, ALogP 4.83, HBA 5, HBD 1, PSA 98.54, QED 0.26
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cccnc3)n2)cc1
InChIKey: YTYXJUYAXASXSB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.34, ALogP 2.71, HBA 6, HBD 1, PSA 90.14, QED 0.75
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccc(F)cc3)o1)n2C
InChIKey: IUYMKQKTHINEKM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.4, ALogP 3.29, HBA 6, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): COc1ccc(CN(C)C(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1
InChIKey: DJYRSXIXJIFWSS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.47, ALogP 3.88, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): CSc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: WUFBHTYXSVYGHC-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 337.42, ALogP 2.98, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(CSc3ncccn3)n2C)CC1
InChIKey: ABWAJDORCDVHBL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 378.53, ALogP 2.25, HBA 8, HBD 0, PSA 76.8, QED 0.56
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C
InChIKey: KBBKLRWVHBMSDT-VXLYETTFSA-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 487.47, ALogP 3.5, HBA 7, HBD 2, PSA 127.17, QED 0.43
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc12
InChIKey: CVIUMGCPNZDTIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.42, ALogP 2.83, HBA 5, HBD 0, PSA 63.16, QED 0.72
Compound (SMILES): N#Cc1cc2c(nc1S)CCCC2
InChIKey: IAUSXQDCCZQHQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 190.27, ALogP 2.12, HBA 3, HBD 1, PSA 36.68, QED 0.64
Compound (SMILES): Nc1nnc(SCC(=O)c2ccco2)s1
InChIKey: WVRSLVMBEGCQBM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 241.3, ALogP 1.69, HBA 7, HBD 1, PSA 82.01, QED 0.65
Compound (SMILES): Br.O=C(Nc1ccc(F)cc1)C1=CC(=O)N2CCN=C2S1
InChIKey: YJHUQNBDAHXYLB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.31, ALogP 1.59, HBA 4, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccco1)N(C(=O)c1ccccn1)c1ccc(F)cc1
InChIKey: XUMNPGGOHYHQKV-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 429.45, ALogP 4.52, HBA 4, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1Cl
InChIKey: PFZBYTVPWVPZDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.85, ALogP 4.06, HBA 4, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): CCCNC(=O)CS(=O)(=O)Cc1nc(-c2ccccc2C)oc1C
InChIKey: CVOWDWYYTPFKEU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.44, ALogP 2.4, HBA 5, HBD 1, PSA 89.27, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIKey: ACRYOSHVBPNPTB-ZROIWOOFSA-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 391.5, ALogP 2.48, HBA 6, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIKey: MBOMIBCCLLAQMB-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 441.47, ALogP 3.29, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)sc2c1
InChIKey: INLYUQWKXNNRLV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 3.45, HBA 6, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): O=C(CCn1c(=S)oc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: KCWOSAONWCPRME-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.4, ALogP 3.76, HBA 6, HBD 1, PSA 65.63, QED 0.72
Compound (SMILES): Cc1nc(N)c(Cc2ccc(Cl)cc2Cl)c(N)n1
InChIKey: SUHUPCSFUAVJMJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.16, ALogP 2.85, HBA 4, HBD 2, PSA 77.82, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
InChIKey: WGJNGIOUXWXLHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.46, ALogP 3.47, HBA 6, HBD 2, PSA 93.21, QED 0.47
Compound (SMILES): COC(=O)/C(C#N)=C/c1c(Oc2cccc(C)c2C)nc2ccccn2c1=O
InChIKey: WMOXMCPCVNPBCN-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.38, ALogP 3.18, HBA 7, HBD 0, PSA 93.69, QED 0.39
Compound (SMILES): O=C(OCC(=O)N1CCc2ccccc2C1)c1cccnc1Cl
InChIKey: ZAXPEXGFZFPJTO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 330.77, ALogP 2.48, HBA 4, HBD 0, PSA 59.5, QED 0.64
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: ZLAMWOTWAMBKOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.87, ALogP 4.36, HBA 5, HBD 1, PSA 92.55, QED 0.32
Compound (SMILES): COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: ZAWYZDBTXMNLQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 472.57, ALogP 2.57, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(Br)o1
InChIKey: NHXAFGFCGBWIKP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 262.06, ALogP 1.25, HBA 3, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): CN(C(=O)CSc1nnc(NCc2ccccc2)s1)C1CCS(=O)(=O)C1
InChIKey: GDCMASHIBJBHRI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.56, ALogP 1.89, HBA 8, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCCOC(=O)C1C2C=CC(C3CC23)C1C(=O)OCC(=O)c1ccccc1
InChIKey: QKASEKZXZDTUAA-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 368.43, ALogP 3.05, HBA 5, HBD 0, PSA 69.67, QED 0.42