lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)C2CCCCC2C1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FCKQYZHYQLZHRE-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 331.33, ALogP 1.71, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3nccs3)nnc2-c2ccccc2)cc1
InChIKey: BSIBAYMEPPIBIP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.52, ALogP 4.13, HBA 8, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): CCCCNCc1cccn1-c1ccccc1.O=C(O)C(=O)O
InChIKey: UZHGUJWPNGZLSB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 228.34, ALogP 3.37, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): N#CCCN(CCC#N)c1nnc(-c2ccccc2)s1
InChIKey: KXRMGFQUAQHZBF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.36, ALogP 2.84, HBA 6, HBD 0, PSA 76.6, QED 0.81
Compound (SMILES): COCCNc1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIKey: AUFRRZWXHCJLHD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.37, ALogP 2.33, HBA 6, HBD 1, PSA 101.78, QED 0.37
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1Cn1nnc2ccccc21
InChIKey: PTJLXLAFESCYAX-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 475.55, ALogP 5.25, HBA 6, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccccc1
InChIKey: FBHJXWOURBPAKR-CLFYSBASSA-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 210.26, ALogP 2.54, HBA 4, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: ZLJWZKDPNJNMKG-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 388.45, ALogP 1.85, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): Fc1ccc(-c2nc3cnccn3c2NC2CCCC2)cc1
InChIKey: XVXCBOREIQJWKT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 7723 nM (pChEMBL 5.111999988555908)
Descriptors: MW 296.35, ALogP 3.89, HBA 4, HBD 1, PSA 42.22, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC[C@@]2(C)C3CCC2(C)C(=O)C3)cc1
InChIKey: UQTPDTRXCZLNRT-GMXGEUMGSA-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 335.47, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): CCCc1cn(S(=O)(=O)c2ccc(OC)cc2OC)nc1N
InChIKey: AYFBNDIGWZMZRY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.39, ALogP 1.67, HBA 7, HBD 1, PSA 96.44, QED 0.87
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIKey: LKDBYVFRYKHMSP-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 384.48, ALogP 3.88, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(-c2ccccc2)nc1S
InChIKey: PPGKPIGKNOAPOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.37, ALogP 5.59, HBA 3, HBD 1, PSA 36.68, QED 0.61
Compound (SMILES): Cc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc23)cc1
InChIKey: AHOKOVMYZCGTBO-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 405.48, ALogP 3.62, HBA 7, HBD 0, PSA 75.36, QED 0.52
Compound (SMILES): CCCCN1CC(c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)CC1=O
InChIKey: LKNLNPGKMHPIPX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.6, ALogP 5.63, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIKey: LADSWXUCALUZSI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.72, ALogP 2.76, HBA 5, HBD 2, PSA 80.64, QED 0.51
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cccc(OC)c3)cs2)cc1
InChIKey: LBXCXLPDTRAQTL-FXBPSFAMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.6, ALogP 5.29, HBA 8, HBD 1, PSA 87.48, QED 0.3
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: OVRLOLCQRCOTPC-OUKQBFOZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.41, ALogP 2.81, HBA 4, HBD 2, PSA 84.5, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2nnn(CCc3ccccc3)c2N)c1
InChIKey: WZSKPEOFQLGJIX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.38, ALogP 2.36, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): O=c1cc(Cn2nnc(-c3ccc(Cl)cc3)n2)nc2sccn12
InChIKey: DVOJZPCNHDXJJJ-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 344.79, ALogP 2.11, HBA 8, HBD 0, PSA 77.97, QED 0.57
Compound (SMILES): c1ccc(CN2CCCC3(CCCN(Cc4nc(CC5CC5)no4)C3)C2)cc1
InChIKey: XSUOFMLXRUPLGG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.54, ALogP 3.9, HBA 5, HBD 0, PSA 45.4, QED 0.76
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cc(C3CC3)on2)sc(C(C)=O)c1C
InChIKey: OZNAYZVUVAGOEP-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 362.41, ALogP 3.55, HBA 7, HBD 1, PSA 98.5, QED 0.62
Compound (SMILES): C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F
InChIKey: OMMFNRHRJQFGAQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.27, ALogP 3.67, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CCCNC(=O)c1noc2c1CCc1ccccc1-2
InChIKey: PJGPFPBITKSDBX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 256.3, ALogP 2.58, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc2snnc2c1
InChIKey: QGFYHDFLHIJCEA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 273.29, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1nnc(SC(=O)N2c3ccccc3Sc3ccccc32)s1
InChIKey: CCWBJWIPQQIPJH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.49, ALogP 5.36, HBA 6, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): COCCCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCCCC1
InChIKey: NCDDBGLPOGKXHB-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 388.54, ALogP 3.01, HBA 6, HBD 0, PSA 60.25, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: CCWICUBWMJUQNO-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 475.52, ALogP 0.55, HBA 7, HBD 2, PSA 123.27, QED 0.58
Compound (SMILES): Cc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: DAGHPVACEPFBJP-XNTDXEJSSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.36, ALogP 5.51, HBA 4, HBD 0, PSA 51.96, QED 0.41
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN3CCOCC3)c2n1
InChIKey: VXSDORXRHVEEIK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.53, ALogP 2.36, HBA 8, HBD 0, PSA 68.54, QED 0.6
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(C(=O)CCCN2CCCCC2=O)C1
InChIKey: GRBZNUCYOHVEHX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.54, ALogP 2.93, HBA 3, HBD 1, PSA 60.85, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)CC2)cc1
InChIKey: YDJIGDXZSOPMGA-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 459.61, ALogP 2.91, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): CCC(C)[C@H](NC(=O)Nc1ccccc1F)C(=O)OC
InChIKey: KJMKWPNRNJNCNF-ACGXKRRESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.32, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: LVYWQDSRXIQSHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 537.71, ALogP 5.4, HBA 5, HBD 2, PSA 91.5, QED 0.2
Compound (SMILES): COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cccc(Cl)c1
InChIKey: GRADIMMNRUSOBP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 371.85, ALogP 5.11, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCOCC1
InChIKey: DTAMVGTXRFXASN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.4, ALogP 1.42, HBA 6, HBD 0, PSA 76.8, QED 0.72
Compound (SMILES): Cc1cccc(NC(c2ccccc2F)c2ccc3ccc(C)nc3c2O)n1
InChIKey: RDBINMITTVTLBK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.43, ALogP 5.29, HBA 4, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)C=CC(C)N2C(=O)c1ccccc1
InChIKey: QXZZEBHIHCLHLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 263.34, ALogP 4.06, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(O)nc3c2)c1OC
InChIKey: RAEXPPRJEAWATF-ZZXKWVIFSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 419.42, ALogP 2.18, HBA 7, HBD 4, PSA 150.84, QED 0.43
Compound (SMILES): CCOc1ccc2oc(C(=O)O)c(C)c2c1
InChIKey: SYABQXBVFVPRJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.22, ALogP 2.84, HBA 3, HBD 1, PSA 59.67, QED 0.86
Compound (SMILES): CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=O)N=C2S1
InChIKey: OIRRLIDTIFSHMI-AZAZKDLZSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 534.6, ALogP 2.47, HBA 10, HBD 1, PSA 155.62, QED 0.43
Compound (SMILES): CCOCCCNc1cnnc(O)c1Cl
InChIKey: UJIAULPGZXVFRW-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 231.68, ALogP 1.67, HBA 5, HBD 2, PSA 67.27, QED 0.73
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC(C)C)ccc3n2C(C)C)CC1
InChIKey: CZDAYVITRADFOQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.57, ALogP 3.88, HBA 6, HBD 1, PSA 79.7, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIKey: AIKMFQNRDGNXKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.28, ALogP 6.3, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): Cc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1
InChIKey: IOUORVYECQCYHG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 320.44, ALogP 3.17, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1
InChIKey: BDEFOFKJHYVJGR-FMIVXFBMSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.31, ALogP 5, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CC(C)(C)N=C(S)NCc1ccco1
InChIKey: GLYAQCBBYVHRKA-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 212.32, ALogP 2.45, HBA 2, HBD 2, PSA 37.53, QED 0.45
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)c1ccc(OCC(O)CNCc2ccc(Cl)cc2)cc1
InChIKey: MIWXXIXCJNFHFX-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 395.89, ALogP 4.1, HBA 4, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COc1ccccc1NC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CC(C)(C)CC2=O
InChIKey: CDHKBIPNPWBEMD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 430.5, ALogP 4.56, HBA 5, HBD 1, PSA 77.4, QED 0.66
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: WUBOIYCIGKCDMC-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 319.41, ALogP 2.83, HBA 4, HBD 3, PSA 70.23, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)N2c3ccccc3CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIKey: GVTGOADPJYUJLL-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 393.49, ALogP 3.22, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)C2(C)Cc3ccccc3C(=O)N2Cc2ccccc2Cl)CC1
InChIKey: QKOPJMKUKILYEM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.97, ALogP 4.99, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCC1CCCO1
InChIKey: XYWDSVIDBQBONV-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 382.48, ALogP 1.54, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): COc1cccc(-c2nn3c(-c4cc(C)[nH]n4)nnc3s2)c1
InChIKey: AQGRMWFIKZCJLR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.36, ALogP 2.56, HBA 7, HBD 1, PSA 80.99, QED 0.63
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)N1CCCC1
InChIKey: XKAIZAUWGJWBBO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.87, ALogP 3.16, HBA 6, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)OCc1ccccc1
InChIKey: ZYHNWUUZQVZDNM-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 272.3, ALogP 2.25, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): Cc1sc2nc(CSCC(=O)Nc3c(Cl)cccc3Cl)nc(O)c2c1C
InChIKey: DUQUYPDUZVDSLJ-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 428.37, ALogP 5.19, HBA 6, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCCCC1.O=C(O)C(=O)O
InChIKey: HAJSMBALJPHTER-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 376.48, ALogP 3.92, HBA 6, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccc(C)cc1)S2(=O)=O
InChIKey: VEAPAUGZXKAMCY-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 546.67, ALogP 4.58, HBA 7, HBD 1, PSA 101.49, QED 0.26
Compound (SMILES): CC(=O)c1c(O)cc(C(C)C)n(-c2ccccc2)c1=O
InChIKey: QXNLGEVTSNDUQA-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 271.32, ALogP 2.87, HBA 4, HBD 1, PSA 59.3, QED 0.87
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIKey: SZXVAIWXXDFBMO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.36, ALogP 1.72, HBA 6, HBD 0, PSA 88.81, QED 0.61
Compound (SMILES): CC(C)CN(C(=O)COC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: NRZYCQNTPQAFQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 547.57, ALogP 1.38, HBA 9, HBD 2, PSA 164.87, QED 0.3
Compound (SMILES): Cc1c[nH]c(CN(C)C(=O)c2cc(COc3c(F)cccc3F)on2)n1
InChIKey: NAJRBRUKMFECAV-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 362.34, ALogP 2.84, HBA 5, HBD 1, PSA 84.25, QED 0.73
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FTPHIBITRUCWJT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 2.55, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(NS(=O)(=O)c2ccc(C)cc2)C1=O
InChIKey: MXFOXSCQVFQTOJ-WJDWOHSUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.54, ALogP 3.1, HBA 6, HBD 1, PSA 75.71, QED 0.59
Compound (SMILES): CCCC(=O)NC(c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O
InChIKey: BIQMEYCMAGHOEQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.85, ALogP 4.33, HBA 5, HBD 2, PSA 80.68, QED 0.67
Compound (SMILES): C=CCC(NCc1ccco1)c1ccc(OC)c(OC)c1.Cl
InChIKey: ZQGCOLOSCXMYCN-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 287.36, ALogP 3.7, HBA 4, HBD 1, PSA 43.63, QED 0.75
Compound (SMILES): CCN1CN=C(S)N(c2cccc(C)c2C)C1
InChIKey: DCADRRFPIYCBTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.38, ALogP 2.65, HBA 3, HBD 1, PSA 18.84, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5F)sc4n3)CC2)cc1
InChIKey: QVFKHWDHNZXKKX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 505.62, ALogP 4.21, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(SCC(=O)c3ccccc3)o2)cc1
InChIKey: BQNINOVRUZPLKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 463.58, ALogP 5.77, HBA 6, HBD 0, PSA 77.24, QED 0.26
Compound (SMILES): CCCc1n[nH]c2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: DADOBSYRAHZLLW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 2, PSA 87.72, QED 0.91
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UNZZWPZBBZRBSR-ARROIKNCSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 592.7, ALogP 4.21, HBA 7, HBD 0, PSA 93.97, QED 0.28
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)C3CC(=O)N(Cc4ccc(C)cc4)C3)s2)cc1
InChIKey: WGBDJFUJUOWBNT-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 496.61, ALogP 3.91, HBA 8, HBD 1, PSA 101.49, QED 0.29
Compound (SMILES): Cc1c(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: CDIHYSGYOKFIII-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 487.55, ALogP 3.05, HBA 10, HBD 2, PSA 119.86, QED 0.28
Compound (SMILES): C=CCn1c(SCC(=O)O)nnc1-c1cccc(Cl)c1
InChIKey: GBIRATXNFQZFIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.78, ALogP 2.96, HBA 5, HBD 1, PSA 68.01, QED 0.66
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DEAQWKMUIFQHOD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.97, ALogP 5.29, HBA 3, HBD 2, PSA 58.95, QED 0.72
Compound (SMILES): COCCn1c(SCc2ccccc2F)nc2ccccc2c1=O
InChIKey: XTYNXLOMZFQENH-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 = 9205.26 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.41, ALogP 3.47, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=C(\CC(=O)O)c1nc2ccccc2s1
InChIKey: ZVDIXTJKCNITLU-SDNWHVSQSA-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 409.9, ALogP 5.46, HBA 5, HBD 1, PSA 68.01, QED 0.47
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N3CCC(C)CC3)c(=O)c21
InChIKey: PEUUSSPQFJLIER-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 366.47, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.71
Compound (SMILES): COc1ccc(CNCc2ccc(OC(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: HJXVEXVQFNOEPJ-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35561
Assay: PUBCHEM_BIOASSAY: Manual electrophysiological patch clamp assay for SAR compounds that inhibit/block inward-rectifying potassium ion channel Kir2.1. (Class of assay: confirmatory) [Related pubchem assays: 1843 (Summary assay for Kir2.1 inhibitor assays.), 1672 (Primary HTS of 305616 compounds where 2592 were identified as active.)]
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 311.3, ALogP 3.88, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3ccn(C)n3)c2n1
InChIKey: UQJBLGQEUZTBLJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 325.4, ALogP 2.4, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C(S)=NC2CCCCC2)cc1
InChIKey: SNDZMJZYSXMHKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.4, ALogP 3.29, HBA 3, HBD 2, PSA 50.69, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccccc3OC)CC2)cc1OC
InChIKey: LOJJAXHAZVIYGO-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 476.58, ALogP 3.4, HBA 7, HBD 1, PSA 76.16, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1nc(SC(C)C)ncc1Cl
InChIKey: KUKNTWNRWLTOFW-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 335.86, ALogP 4.5, HBA 4, HBD 1, PSA 54.88, QED 0.66