lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)CC1
InChIKey: MHMLFZKDNDROCA-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 263.3, ALogP 1.93, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JHOFRRQUUSBSJI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.42, ALogP 2.44, HBA 4, HBD 2, PSA 98.49, QED 0.75
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: RZZMABKLIKFXSV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.34, ALogP 3.88, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): O=C1NC(Cc2ccccc2)C(=O)N1CC(=O)N1CCCc2ccccc21
InChIKey: ICXSUVUCRQLABH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.42, ALogP 2.13, HBA 3, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): O=C(COc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(F)cc1
InChIKey: HPTQEENVGGCLGJ-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 394.36, ALogP 4.25, HBA 5, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): CCOc1cc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc(OCC)c1OCC
InChIKey: XMCNKONGEYCXBJ-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 488.58, ALogP 5.38, HBA 5, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): CC1CCc2c(c3ccccc3[nH]c2=O)O1
InChIKey: GOUGXEZJGPPHNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.25, ALogP 2.24, HBA 2, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): O=C(Cn1c(SCc2cccc(F)c2)nc2ccncc21)Nc1ccc(Cl)cc1F
InChIKey: PBEFFHPOCPWEDV-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 444.89, ALogP 5.29, HBA 5, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)OC)c1ccccc1CC2
InChIKey: DVDVCFMNPGWLAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.38, ALogP 4.26, HBA 4, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): Cc1cc(Cl)n2ncc(-c3ccccc3)c2n1
InChIKey: FXUFOVCCNAEZHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.7, ALogP 3.36, HBA 3, HBD 0, PSA 30.19, QED 0.61
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCCO)C1=O
InChIKey: SKYDWRVKKBIZLZ-BQYQJAHWSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP -0.89, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): O=C(Nc1cccc2ncccc12)c1cc2ccccc2o1
InChIKey: WQBCPNHKOYADJN-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 288.31, ALogP 4.23, HBA 3, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC(C(=O)NC3CC3)C2)cc1
InChIKey: ILUNLDBQWXTCLO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.59, ALogP 1.4, HBA 5, HBD 1, PSA 103.86, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cccs3)CC2)cc1
InChIKey: FCQQQNXIBMGIJC-CMDGGOBGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.45, ALogP 3.31, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): Cc1ccnc(SCC(=O)n2c3c(c4ccccc42)CC(C)CC3)n1
InChIKey: ALHYZLLOLSMNAA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 351.48, ALogP 4.3, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3cccnc3Cl)cc12
InChIKey: RELQUGCPVALMKD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.89, ALogP 3.6, HBA 5, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3cccs3)s2)cc1
InChIKey: XHEMMLCQDZYTEL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.51, ALogP 2.88, HBA 8, HBD 1, PSA 98.25, QED 0.64
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)c4cccc(F)c4)s3)CC2)cc1
InChIKey: IKLCJAYIXYNHLG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 461.54, ALogP 2.75, HBA 7, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): Oc1nc(SCc2cccc(Cl)c2)nc2c1CCCC2
InChIKey: NHOJQCBLFUKOTJ-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 306.82, ALogP 4.01, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1c(Cl)c(C(=O)N2CCCCCC2)nn1C
InChIKey: LDSSYYOOINGJFN-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 255.75, ALogP 2.4, HBA 3, HBD 0, PSA 38.13, QED 0.77
Compound (SMILES): CCCCOc1cccc(C(=O)N(Cc2sccc2C)C2CCS(=O)(=O)C2)c1
InChIKey: ZFNZOUSEMLQBHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 421.58, ALogP 4.06, HBA 5, HBD 0, PSA 63.68, QED 0.6
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1-c1ccc(OC(F)F)cc1
InChIKey: OCAJOWIXMBXBIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.3, ALogP 3.79, HBA 4, HBD 0, PSA 55.02, QED 0.79
Compound (SMILES): CC(NC(=O)c1ccccc1)(C(=O)O)C(=O)O
InChIKey: GOQMHPSLQDHOIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.21, ALogP 0.34, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC
InChIKey: MOWKNVCROIQODW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.61, ALogP 2.78, HBA 7, HBD 1, PSA 111.24, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1
InChIKey: AAPDKNRRYTXQST-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 288.32, ALogP 4.18, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccco1
InChIKey: MIXDWOPDCUBBSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 336.78, ALogP 1.8, HBA 4, HBD 1, PSA 79.62, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2)n1C
InChIKey: GMRSQPCAKVUPJP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.52, ALogP 1.8, HBA 9, HBD 3, PSA 135.44, QED 0.32
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccc(C)o3)n2)cc1
InChIKey: QYARZVQBYMZCMB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 565.68, ALogP 2.6, HBA 10, HBD 1, PSA 127.85, QED 0.35
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCC(O)CC1
InChIKey: GZSNQRPFRGGCPI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.42, ALogP 2.99, HBA 6, HBD 1, PSA 67.07, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCCC3)o1
InChIKey: NHWQIOGAXBXAPP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.38, ALogP 3.87, HBA 4, HBD 2, PSA 79.54, QED 0.84
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1.O=C(O)C(=O)O
InChIKey: ZWDRVMMUQSBOMF-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 350.41, ALogP 2.56, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: CVUPPAJOCVUOEB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.36, ALogP 3.45, HBA 6, HBD 1, PSA 98.12, QED 0.32
Compound (SMILES): CNC(S)=NCCc1cc2c(OC)ccc(OC)c2nc1O
InChIKey: BYXVQWMXUCXMOI-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 321.4, ALogP 2.01, HBA 5, HBD 3, PSA 75.97, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)Nc4ccc(C)cc4C)sc3n2)cc1OC
InChIKey: AUFKXQQBEAXZES-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 433.53, ALogP 5.43, HBA 6, HBD 2, PSA 86.47, QED 0.44
Compound (SMILES): O=C(c1ccccc1Nc1ccc(SC(F)F)cc1)N1CCCCCC1
InChIKey: IBDAZHHSRBJXSW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 376.47, ALogP 5.76, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1
InChIKey: LLNYHADBILMAKT-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 367.45, ALogP 2.62, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): O=C1CCCc2cc(S(=O)(=O)NCC3CCC(C(=O)NCc4ccc(F)cc4)CC3)ccc2N1
InChIKey: FVKFXVZCSXEDDW-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 487.6, ALogP 3.5, HBA 4, HBD 3, PSA 104.37, QED 0.56
Compound (SMILES): COc1ccccc1NC(NC(=O)c1ccccn1)C(Cl)(Cl)Cl
InChIKey: TYIFLICXKFAKRB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 374.66, ALogP 3.63, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CCCCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21
InChIKey: WMUHAWPSGIZNDB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.46, ALogP 4.51, HBA 4, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: MDNVOQROJRDHOJ-AATRIKPKSA-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 261.22, ALogP 3.1, HBA 2, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): O=C(N1CCOCC1)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: WPSQAOYNICTTJQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 375.51, ALogP 2.24, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): OCCN=C(S)Nc1ccc(Cl)c(Cl)c1
InChIKey: UFTYCEAGKXXBJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.17, ALogP 2.68, HBA 2, HBD 3, PSA 44.62, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cc4c(cc3NC(C)=O)OCCO4)n2)c1
InChIKey: SAYBQGFFVARQGS-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 450.45, ALogP 2.29, HBA 8, HBD 2, PSA 120.78, QED 0.59
Compound (SMILES): CC(=O)c1ccc(-n2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1
InChIKey: BVUOQHRLYCYESP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.41, ALogP 4.67, HBA 3, HBD 1, PSA 59.3, QED 0.66
Compound (SMILES): Cc1ccccc1-c1ocnc1C(=O)Nc1ccccc1NC(=O)c1ccccn1
InChIKey: ZTZHQEVUDFQCKW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.42, ALogP 4.55, HBA 5, HBD 2, PSA 97.12, QED 0.51
Compound (SMILES): C=C(C)CN=C(S)NNC(=O)c1ccncc1
InChIKey: YDLQBNYRPKDNMS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 250.33, ALogP 1.18, HBA 3, HBD 3, PSA 66.38, QED 0.25
Compound (SMILES): CCSc1nnc(NC(=O)C(NC(=O)c2ccc(Cl)cc2)C(C)C)s1
InChIKey: ZGIHZAVRVCNZBL-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 398.94, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): Cc1ccccc1OCCSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: NQIJAPFDUPUNTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.49, ALogP 4.15, HBA 4, HBD 1, PSA 54.98, QED 0.39
Compound (SMILES): CC(Sc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: GEXAAZQYMKEHAN-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 285.41, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C1C(Cl)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1c1ccc(Cl)nc1
InChIKey: LTNPTTCBGOLIBM-QPJJXVBHSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 443.33, ALogP 3.39, HBA 5, HBD 0, PSA 56.75, QED 0.52
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)c1
InChIKey: NZXRLSLOJGUBKL-QHCPKHFHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.47, ALogP 4.08, HBA 4, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)NCc1ccco1
InChIKey: BRPQKJFVOQPHGX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.38, ALogP 3.38, HBA 6, HBD 1, PSA 81.16, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCN4CCOCC4)cc3n2)cc1
InChIKey: RFRWGKAGGVMJHC-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 463.46, ALogP 2.88, HBA 7, HBD 1, PSA 80.99, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)cc1
InChIKey: MHMYDFODKFZTAC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 413.48, ALogP 5.64, HBA 5, HBD 2, PSA 72.48, QED 0.41
Compound (SMILES): Cc1nc(O)c2nnn(Cc3c(Cl)cccc3Cl)c2n1
InChIKey: QHNGQOPFBYCZNF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.14, ALogP 2.59, HBA 6, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): COCC(C)NC(C(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIKey: IGADPZRYABDJAW-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 340.42, ALogP 3.19, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CC1CCN(C(C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIKey: ULOJNKBFAGZKFK-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 379.53, ALogP 2.53, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): CCNC(=O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIKey: RITWQHUYDUJNKS-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 291.37, ALogP 2.14, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CN(C)CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2
InChIKey: NRHMOFWZMNRANQ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 450.59, ALogP 1.9, HBA 6, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cccc(-n3c(=S)[nH]c4cc(Cl)ccc4c3=O)c2)CC1
InChIKey: YNIVSYMOZQBKKH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 472.95, ALogP 3.62, HBA 6, HBD 1, PSA 87.64, QED 0.59
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(N3CCN(c4ccccc4OC)CC3)cc(C)nc12
InChIKey: NKGIXGJMUUUGFA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.55, ALogP 4.36, HBA 7, HBD 0, PSA 55.13, QED 0.46
Compound (SMILES): COc1ccc(OC)c(CNc2ncnc3onc(-c4ccc(Cl)cc4)c23)c1
InChIKey: AQJNWYYYZYHFIE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 396.83, ALogP 4.57, HBA 7, HBD 1, PSA 82.3, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(=O)cc(N3CC(C)OC(C)C3)[nH]c2=O)cc1
InChIKey: ALSFOCMVLCRBFL-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 315.37, ALogP 1.45, HBA 5, HBD 1, PSA 67.33, QED 0.91
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)CCn2c(C)csc2=O)cc1C
InChIKey: ZTSPYCDXSGJYMA-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 347.44, ALogP 2.96, HBA 6, HBD 0, PSA 65.37, QED 0.6
Compound (SMILES): COc1ccc(NC2=NC(=O)CS2)c([N+](=O)[O-])c1
InChIKey: IARFQDBDCIVICB-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 267.27, ALogP 1.64, HBA 6, HBD 1, PSA 93.83, QED 0.66
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c(=O)n(C)c1=O
InChIKey: ZNSSAUGQLKYVBR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.48, ALogP 0.43, HBA 9, HBD 2, PSA 142.49, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2ccccc2n1
InChIKey: QZRJWCCFONJIMC-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 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: UCGYBQHVWRNOFG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.5, ALogP 2.1, HBA 8, HBD 1, PSA 98.98, QED 0.45
Compound (SMILES): COCCNC(=O)c1csc2c1CCCC2
InChIKey: YPVPLCYJDMFPSE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CC(Nc1ccccc1)c1cc(Cl)ccc1O
InChIKey: MATVPDBTWMRCSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 247.72, ALogP 4.22, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H]1CCCC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1c[nH]c2ccccc12)C(C)C)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: IQVMTGRVHSIOTR-XHXSSBARSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 852.09, ALogP 4.05, HBA 8, HBD 9, PSA 261.91, QED 0.08
Compound (SMILES): O=C(c1ccccn1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: NVYQNUQYALZZJN-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 362.41, ALogP 3.5, HBA 5, HBD 0, PSA 69.03, QED 0.52
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccco2)nc2ccccc21
InChIKey: MEAAKLYNVHSFEM-MDZDMXLPSA-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 266.34, ALogP 4.46, HBA 3, HBD 0, PSA 30.96, QED 0.7
Compound (SMILES): CN(C(=S)Oc1ccc(C(=O)Nc2ccccc2)cc1)c1ccccc1
InChIKey: WJVYVQYNRUSJKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.45, ALogP 4.74, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(-c2ccccc2O)n[nH]1
InChIKey: PYBVTQMUUFYSGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.47, ALogP 2.06, HBA 6, HBD 3, PSA 124.62, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCCCCC4)c23)cc1Cl
InChIKey: CRMXJRFXDUOECF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.94, ALogP 5.74, HBA 5, HBD 2, PSA 74.94, QED 0.53
Compound (SMILES): Cc1cc(C(=O)NCc2cccs2)n(-c2ccccc2)n1
InChIKey: LVKYYHDRVUVXRP-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 297.38, ALogP 3.17, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: OYFJQPXVCSSHAI-BTJKTKAUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.45, ALogP 1.6, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): Cc1ccn2c(NCc3ccco3)c(-c3ccccc3)nc2c1
InChIKey: DRJACFNPQVCNBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 29063 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.37, ALogP 4.51, HBA 4, HBD 1, PSA 42.47, QED 0.6
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc1OC
InChIKey: NPKUIYLRQJUXHI-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 480.59, ALogP 4.28, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): c1cc2nnnn2nc1N1CCCCC1
InChIKey: IFVVBQDCGRLKOM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.24, ALogP 0.51, HBA 6, HBD 0, PSA 59.21, QED 0.68
Compound (SMILES): CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(O)cc1
InChIKey: IOBSPGWCAJRSON-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 545.62, ALogP 3.63, HBA 8, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): Fc1ccc(-n2nnc(-c3ccccc3)n2)cc1
InChIKey: BBHOQXOMWJCKFR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 240.24, ALogP 2.47, HBA 4, HBD 0, PSA 43.6, QED 0.69