lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)N2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: HKMODZNXIBRYNB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 423.56, ALogP 3.13, HBA 5, HBD 0, PSA 45.25, QED 0.71
Compound (SMILES): CSCc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)o1
InChIKey: AYDOXQXVVHTETN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 4.91, HBA 5, HBD 1, PSA 60.06, QED 0.65
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)C.O=CO
InChIKey: LTYCNNZCXWJVMO-SPKBWDRKSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccc(Cl)cc3)o2)c1
InChIKey: RQIVBXOLNBQBLK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 468, ALogP 4.59, HBA 7, HBD 0, PSA 85.53, QED 0.32
Compound (SMILES): CN(NC(=O)c1cccc(Cl)c1)c1nc(-c2ccccc2)nnc1C(F)(F)F
InChIKey: YVUFUAUJFRPYHB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 407.78, ALogP 3.99, HBA 5, HBD 1, PSA 71.01, QED 0.66
Compound (SMILES): CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1
InChIKey: ZVFFQIXZHATXBE-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  8620 nM (pChEMBL 5.064000129699707)
Descriptors: MW 356.21, ALogP 3.35, HBA 5, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCCl)CCCl)c1
InChIKey: KAEOBVIVPGBJCY-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 433.33, ALogP 2.64, HBA 6, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCCc4ccccc43)nc2s1
InChIKey: LCDSEKIGUNUGNW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.6, ALogP 4.73, HBA 7, HBD 0, PSA 68.34, QED 0.3
Compound (SMILES): COCCN=C(S)Nc1cccc2cnccc12
InChIKey: AGEDVVGOMZYBHF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.35, ALogP 2.58, HBA 3, HBD 2, PSA 46.51, QED 0.38
Compound (SMILES): C=CCN(CC(=O)NCC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: SBMMAAQFMUFMQT-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 378.43, ALogP 1.01, HBA 6, HBD 2, PSA 113.77, QED 0.59
Compound (SMILES): COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIKey: PYGLCZBRZIGIOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 478.55, ALogP 3.39, HBA 7, HBD 1, PSA 92.45, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)[C@@H](O)[C@@H]1O
InChIKey: AGWPABZXEMVRNE-ZFNQUHTLSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c1C
InChIKey: WNSXTRPLMDKPAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 2.82, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC1CC(C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CCC(C(C)(C)C)C4)nc2N1
InChIKey: VGXCVJYJBDMTEG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.54, ALogP 4.62, HBA 7, HBD 2, PSA 95.63, QED 0.71
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIKey: SCKSPZIFQBYSHW-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 15266 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.26, ALogP 1.53, HBA 9, HBD 1, PSA 126.28, QED 0.42
Compound (SMILES): N#C/C(=C(/O)c1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1
InChIKey: GSXYXJLZJDBKDP-WJDWOHSUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.34, ALogP 4.99, HBA 6, HBD 1, PSA 75.37, QED 0.49
Compound (SMILES): O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCCCC1
InChIKey: KQZWXXWNCIWPPE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 2.7, HBA 5, HBD 0, PSA 64.8, QED 0.85
Compound (SMILES): CCc1ccccc1-n1c(SCC(=O)NC)nnc1-c1cccnc1
InChIKey: NUFVOMODTVERJC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.45, ALogP 2.73, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1ccc(C(CNC(=O)c2oc3ccccc3c2C)N2CCCCC2)cc1
InChIKey: DSAIVPSHPBSLFT-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 392.5, ALogP 4.71, HBA 4, HBD 1, PSA 54.71, QED 0.66
Compound (SMILES): Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc(O)c1NC(=O)c1ccc(Br)o1
InChIKey: LYNZOBOFEZWWII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.3, ALogP 4, HBA 9, HBD 4, PSA 152.6, QED 0.25
Compound (SMILES): Cc1ccc(CN(C#N)c2nc(C)cc(C)n2)cc1
InChIKey: WVDZBYVTYYSYRL-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 252.32, ALogP 2.89, HBA 4, HBD 0, PSA 52.81, QED 0.62
Compound (SMILES): COCCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1
InChIKey: WUCUWJIPNOGQJX-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 340.41, ALogP 2.89, HBA 6, HBD 0, PSA 68.21, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: RBSGMSPPHGRRJO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(C)cc2)c1
InChIKey: HOVVXKGAGABDLF-ZHACJKMWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.34, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)CSc2nnc(C(C)C)n2CC)c1
InChIKey: CDFSZIMAEYXRGZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.5, ALogP 3.5, HBA 6, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): CNc1cc(-c2c(C)noc2C)ncn1
InChIKey: QEIHDOQJCDKQCO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.23, ALogP 1.79, HBA 5, HBD 1, PSA 63.84, QED 0.81
Compound (SMILES): CC(=O)/C(=C\N(C)C)Sc1ccc(Cl)cc1
InChIKey: SGYJFBFGCLHJJI-XYOKQWHBSA-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 255.77, ALogP 3.42, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3nc(O)c4c(C)c(C)sc4n3)CC2)cc1
InChIKey: LMZCNBBTARREJG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.6, ALogP 2.48, HBA 8, HBD 2, PSA 115.73, QED 0.58
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3
InChIKey: JNUIWQYWIVRGNO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.45, ALogP 3.58, HBA 5, HBD 2, PSA 82, QED 0.75
Compound (SMILES): CC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3C2=O)n1
InChIKey: ATWCWDRQBGNNFG-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.79, ALogP 1.89, HBA 8, HBD 1, PSA 115.11, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)sc2c1CCCC2
InChIKey: FHWYVIJGQZWILE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.58, ALogP 4.37, HBA 6, HBD 1, PSA 92.78, QED 0.38
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)NNC(=O)Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: FHVYMHSLPZJMDF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.53, ALogP 5.67, HBA 3, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OC(C)C)ccc12
InChIKey: URBPODFDUHHPIQ-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 252.7, ALogP 3.54, HBA 3, HBD 0, PSA 39.44, QED 0.77
Compound (SMILES): O=C(NCCCO)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: UBEMHENEFJFUMJ-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 272.35, ALogP 2.16, HBA 2, HBD 3, PSA 65.12, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N/N=C(\N)c2cc3ccccc3oc2=O)cc1
InChIKey: PVPHVSQTUGGUFQ-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 337.34, ALogP 1.85, HBA 5, HBD 2, PSA 106.92, QED 0.33
Compound (SMILES): Cc1nn(C)c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)c1[N+](=O)[O-]
InChIKey: ZZXPKORRVMKLNV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.44, ALogP 3.01, HBA 7, HBD 1, PSA 107.88, QED 0.64
Compound (SMILES): CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCN(CCO)CC2)s1
InChIKey: HMBZVWTYFQGRQO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 473.64, ALogP 1.58, HBA 9, HBD 1, PSA 107.88, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: LLXMFGUPTWJCFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.91, ALogP 4.96, HBA 8, HBD 1, PSA 116.36, QED 0.23
Compound (SMILES): CC(C)Cc1nc2cc(N)ccc2[nH]1.Cl
InChIKey: IDBAFGLWPSZVAM-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 189.26, ALogP 2.34, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): O=C1CCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCCc5ccccc54)CC3)ccc2N1
InChIKey: VNNCJTKVOGVWQA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 467.59, ALogP 3.17, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cc(F)cc(F)c3)c2c1
InChIKey: GWTDAQJUDMROTN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 4.79, HBA 5, HBD 1, PSA 63.84, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)COc1ccc(C)cc1C
InChIKey: HKKBQFBAPKRGRW-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 444.53, ALogP 6.26, HBA 5, HBD 1, PSA 73.59, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1OC
InChIKey: WAHRXJHRNQYLBW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.31, ALogP 3.85, HBA 5, HBD 3, PSA 97.92, QED 0.47
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: JVYMCVGZXOSSBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.44, ALogP 2.74, HBA 6, HBD 0, PSA 62.47, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1cnc2ccccc2n1
InChIKey: MIYOOJWODFLYKL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.21, ALogP 3.23, HBA 4, HBD 0, PSA 59.92, QED 0.71
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cccc(Cl)c1
InChIKey: PCNDIYQZZZDBKC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.85, ALogP 4.17, HBA 5, HBD 2, PSA 69.15, QED 0.35
Compound (SMILES): CC1CC(Nc2ccccc2)c2ccccc2N1C(=O)c1cccnc1
InChIKey: TXBIKVOIVWTLSX-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 343.43, ALogP 4.67, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1
InChIKey: QZHDUTXPFKRMQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.48, ALogP 5.02, HBA 6, HBD 1, PSA 74.55, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)o1
InChIKey: PEYAYDLYYOQRKF-CMDGGOBGSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.35, ALogP 4.8, HBA 6, HBD 0, PSA 85.02, QED 0.49
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIKey: NBTQNAKXGIXIAP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.45, ALogP 5.46, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: MEDVPCUAAQZXPO-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 468.41, ALogP 4.38, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(CCC(C)C)c3nc4ccccc4nc23)cc1
InChIKey: DOKCXCIRWPEXIW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.53, ALogP 4.35, HBA 6, HBD 1, PSA 90.87, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc(F)cc3)c2c1
InChIKey: CYQCXVFWSOTCAG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.38, ALogP 4.65, HBA 5, HBD 1, PSA 63.84, QED 0.58
Compound (SMILES): Cc1cccc2cc(COC(=O)C(C)(C)C)c(O)nc12
InChIKey: VESWMIYNXGHAMY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.33, ALogP 3.34, HBA 4, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccc(Cl)c4)ncnc32)cc1
InChIKey: WUCWCMWYPHQAAD-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.93, ALogP 6.36, HBA 5, HBD 1, PSA 51.97, QED 0.33
Compound (SMILES): CC(C)CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)CC(C)C
InChIKey: KFBQETQKZCFZPO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.67, ALogP 1.9, HBA 7, HBD 1, PSA 100.95, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c3ccccc3c3cnnc(O)c32)cc1
InChIKey: LTVXVRZXFLIBDO-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 289.34, ALogP 3.65, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): COc1ccccc1CNC(=O)C1COc2ccccc2O1
InChIKey: BOKVTGJWIUJBGJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.33, ALogP 2.15, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(Nc1ncc(C(F)(F)F)cc1Cl)C1COc2ccccc2O1
InChIKey: QTYZQGNJSIPIJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.7, ALogP 3.53, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(OC)n1
InChIKey: DQOZFKWKEFZPOO-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 404.4, ALogP 2.14, HBA 8, HBD 2, PSA 132.65, QED 0.61
Compound (SMILES): CCOC(=O)C1C(c2ccc(O)cc2)NC(=O)NC1(O)C(F)(F)F
InChIKey: RSUAGPSEDHULFZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.28, ALogP 1.18, HBA 5, HBD 4, PSA 107.89, QED 0.61
Compound (SMILES): CCN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1
InChIKey: PXEKNMFEECUOSQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.33, ALogP 1.48, HBA 6, HBD 0, PSA 96.9, QED 0.48
Compound (SMILES): Fc1ccc(Nc2c(-c3c[nH]c4ccccc34)nc3ccccn23)cc1
InChIKey: DRJOYFGLFAVNPU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.38, ALogP 5.37, HBA 3, HBD 2, PSA 45.12, QED 0.46
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c(Oc3ccccc3O)c2C)n1
InChIKey: WBFGENFDQSKNHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 3.39, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=C1CC(c2ccccc2)CC2=Nc3ccccc3NC=C12
InChIKey: IUPDRNHDBVYTRL-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 288.35, ALogP 4.22, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1cccc2sc(NN)nc12
InChIKey: CSTCVTVRTJAYAR-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 195.25, ALogP 1.59, HBA 5, HBD 2, PSA 60.17, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1
InChIKey: MTPNLVNCLNVXJK-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 462.6, ALogP 3.7, HBA 8, HBD 0, PSA 98.3, QED 0.35
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Cl)nc1
InChIKey: DGMNLTRXTRJKCP-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.16, ALogP 1.39, HBA 5, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)CN2CCOCC2)c2cc(Cl)ccc2Cl)cc1.Cl
InChIKey: VUWCZRDXVRRHFU-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 459.4, ALogP 3.19, HBA 5, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): O=C(CSc1nccc(-c2cccs2)n1)Nc1ccc(F)c(Cl)c1
InChIKey: DCETZVLIFFPCOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.87, ALogP 4.73, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCOCC2)s1
InChIKey: CGALQZIZEWFYQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.51, ALogP 2.14, HBA 8, HBD 1, PSA 93.65, QED 0.55
Compound (SMILES): C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1cccc2ccccc12
InChIKey: XMHBDHJDXIRGDZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.45, ALogP 2.9, HBA 6, HBD 2, PSA 90.01, QED 0.4
Compound (SMILES): Cn1nnnc1SCCNCc1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: BDFRDBNXBSMFGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.36, ALogP 3.98, HBA 7, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): CCOc1ccc(CCNC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)cc1OCC
InChIKey: OWKCEUYPLVOARU-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 451.59, ALogP 4.77, HBA 6, HBD 1, PSA 65.38, QED 0.53
Compound (SMILES): Cc1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: WQSSXPBMXQEVKF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.97, ALogP 5.67, HBA 6, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccn2-c2nnc(N3CCCCC3)s2)CC1
InChIKey: IAEPGVQRZUYKEV-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 471.03, ALogP 4.24, HBA 7, HBD 0, PSA 57.5, QED 0.57
Compound (SMILES): Cc1ccc2cccc(OC(=O)N(C)c3ccccc3)c2n1
InChIKey: WNPTUVOZYDBRIF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 4.18, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CCOc1ccc(N(C(=O)CNS(=O)(=O)c2ccccc2)C(CC)C(=O)NCc2ccco2)cc1
InChIKey: JPEGCMVCVYWDJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.59, ALogP 3.08, HBA 6, HBD 2, PSA 117.95, QED 0.4
Compound (SMILES): CCc1nnc(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)s1
InChIKey: BRGAXUCLCUDFEZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.45, ALogP 2.6, HBA 8, HBD 2, PSA 109.34, QED 0.52
Compound (SMILES): C=CCNc1nc(NCC)nc(N2CCOCC2)n1
InChIKey: JOZPDMBTRZKGDT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.33, ALogP 0.74, HBA 7, HBD 2, PSA 75.2, QED 0.73
Compound (SMILES): CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSC(=S)N1CCCCC1
InChIKey: KIPVPYZOKIOHKZ-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 457.58, ALogP 4.54, HBA 9, HBD 1, PSA 93.38, QED 0.42
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1C(F)(F)F
InChIKey: YZAKSWGYTWCCKZ-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 500.4, ALogP 4.13, HBA 6, HBD 0, PSA 86.53, QED 0.46
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)cc1OC
InChIKey: BSGKMTJSQLLOLN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.45, ALogP 3.47, HBA 7, HBD 2, PSA 86.64, QED 0.7