lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1cccc2ccccc12
InChIKey: MAUGWXQTENMHOE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 4.66, HBA 5, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F
InChIKey: BNYFWRZXGRHERS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 539.53, ALogP 2.76, HBA 6, HBD 2, PSA 121.88, QED 0.5
Compound (SMILES): Cc1nc2c3cc(Cl)ccc3n(CCN3CCCCC3)c2s1.Cl
InChIKey: YGGIVUNQMNXURT-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 333.89, ALogP 4.7, HBA 4, HBD 0, PSA 21.06, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCOCC1
InChIKey: JQHSWMRGAUNNPC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 327.17, ALogP 3.12, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): CCOC(=O)C(=O)N1CCC(C(=O)OC)CC1
InChIKey: HESDAZZECDXTAK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.26, ALogP -0.04, HBA 5, HBD 0, PSA 72.91, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: XJFJINZMGHGLPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.39, ALogP 3.88, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): CC(C)CCNC(=O)NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21
InChIKey: GAAJVZNENXAVSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.48, ALogP 0.53, HBA 7, HBD 3, PSA 143.03, QED 0.52
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)cc1
InChIKey: CJKAIZMSSKCCIG-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 439.58, ALogP 3.85, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)n2nc(C)cc2n1
InChIKey: ZXAGNZUKURDKFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 257.72, ALogP 3.67, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: JXJNRODPYGOYGE-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 362.36, ALogP 4.89, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCC(N)=O.Cl
InChIKey: VVDQYBMQVZYDCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.35, ALogP 1.24, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2nnc(O)n2C2CC2)cc1
InChIKey: PVKZXRTUXLIDFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 3.17, HBA 6, HBD 2, PSA 80.04, QED 0.79
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)NC(=O)NCc3ccco3)nc2n1
InChIKey: WEDQJUFHSYFIDA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.4, ALogP 1.45, HBA 8, HBD 2, PSA 114.42, QED 0.66
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: YBTJTLORJPCEQM-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 443.57, ALogP 2.7, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): CC(=O)Oc1ccc(/C=C\C(=O)C[C@@H]2O[C@@H](Oc3cc(OC(C)=O)c4c(c3)O[C@@H](c3ccc(OC(C)=O)cc3)CC4=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIKey: UGSIBMHKJDXJCF-OJPFXYEYSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 816.76, ALogP 4.74, HBA 17, HBD 0, PSA 219.63, QED 0.1
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SQMWSBKSHWARHU-AVNXNWIJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): CC(NC(=O)COc1cccc(Br)c1)C(=O)O
InChIKey: SSXFPIXHYNCVTM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.12, ALogP 1.42, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Cl
InChIKey: WZEJFXIIFLTOAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.73, ALogP 3.17, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Nc1ncc(O)c(N)n1
InChIKey: YQGHJCYLMLPCCB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 126.12, ALogP -0.65, HBA 5, HBD 3, PSA 98.05, QED 0.43
Compound (SMILES): NC1=NC(Nc2ccccc2)=NC(c2ccccc2)N1
InChIKey: NKJHASFCPTYAIR-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 265.32, ALogP 2.07, HBA 5, HBD 3, PSA 74.8, QED 0.78
Compound (SMILES): C=CCc1cccc2cc(C(=O)NC)c(=O)oc12
InChIKey: SHKOWFIARHGPRR-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 243.26, ALogP 1.88, HBA 3, HBD 1, PSA 59.31, QED 0.66
Compound (SMILES): CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(C)cc2)cc1
InChIKey: GWHPTTXHJXGPKT-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 403.52, ALogP 5.37, HBA 4, HBD 0, PSA 30.93, QED 0.48
Compound (SMILES): Cc1nc(NC(=O)C2CC3CCCC(C2)C3=O)sc1C
InChIKey: HBRAKDLEZZNRHH-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 292.4, ALogP 3.09, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: JTGKUZGKSYNODZ-FIXWTPSTSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 500.64, ALogP 6.56, HBA 4, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIKey: IRRBBFUDDSRXDM-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 431.39, ALogP 1.86, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Sc1n[nH]c(C2COc3ccccc3O2)n1
InChIKey: WDUGNJIRKJHDNF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.27, ALogP 1.61, HBA 5, HBD 2, PSA 60.03, QED 0.74
Compound (SMILES): C=CCOCCN(C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: VHPNJIOHPIWBMD-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 325.35, ALogP 1.18, HBA 6, HBD 0, PSA 102.11, QED 0.34
Compound (SMILES): NC(=O)Cc1ccc2c(c1)[nH]c1ccccc12
InChIKey: FXYYHFHQOYZNNW-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 224.26, ALogP 2.35, HBA 1, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): Cc1ccc(C2=C/C(=C\c3cccnc3)C(=O)O2)cc1
InChIKey: AKXOHSBRTOOCQD-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 3.37, HBA 3, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(N)=O)CC1
InChIKey: NABHXGJAZVYVTR-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 246.31, ALogP 1.33, HBA 2, HBD 1, PSA 63.4, QED 0.86
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C\c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-NTMALXAHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): CC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2
InChIKey: ZGUIUHFRDIBILQ-KGLIPLIRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 288.44, ALogP 4.05, HBA 4, HBD 1, PSA 42.74, QED 0.85
Compound (SMILES): Cc1ccc[n+](C(C)C(=O)Nc2ccc(C)c(C)c2)c1.[Br-]
InChIKey: KHUUJPMGCAOSKA-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 269.37, ALogP 3.1, HBA 1, HBD 1, PSA 32.98, QED 0.85
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: KPVHQAJENXNUQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.39, ALogP 3.26, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCOc1ccc(NC(=O)N(CCN(C)C)C(C)c2ccncc2)cc1
InChIKey: YUHXZZIAYKQGSA-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 356.47, ALogP 3.64, HBA 4, HBD 1, PSA 57.7, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccco2)cc1
InChIKey: WASGZSAWDDPMFX-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 290.34, ALogP 2.09, HBA 4, HBD 2, PSA 63.5, QED 0.84
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSc2nccc(C)n2)n1
InChIKey: IXWJKTRPHYKVFW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.43, ALogP 2.6, HBA 9, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): COc1ccc(CC(CC(=O)O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: JJMATADCSUJMCA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.24, ALogP 4.27, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): Cc1nc(Nc2ccc(F)cc2)nc(O)c1CCC(C)C
InChIKey: VGLRQUXOPQEKQZ-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 289.35, ALogP 3.96, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c(C)c1
InChIKey: RFSFKBMXYMGJQG-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 498.63, ALogP 3.51, HBA 7, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): COCCn1cnnc1SCC(=O)Nc1ccc(Br)cc1F
InChIKey: NKIYUARHPKGJLY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.25, ALogP 2.56, HBA 6, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(c4cc(C)ccc4n3C)n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1
InChIKey: XEDDBPWSUAHGET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.5, ALogP 4.04, HBA 6, HBD 1, PSA 78.03, QED 0.43
Compound (SMILES): Cc1cc(C)cc(OCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)c1
InChIKey: NCUDVNZAZRQKIJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.59, ALogP 5.17, HBA 6, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): Nc1cc(O)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: SKFFVTDFZRLOAP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.32, ALogP 1.4, HBA 8, HBD 3, PSA 144.27, QED 0.32
Compound (SMILES): NC(=O)c1cccnc1Oc1ccc(Cl)cc1
InChIKey: CBSIEDJQUZNDOY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 248.67, ALogP 2.63, HBA 3, HBD 1, PSA 65.21, QED 0.91
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@]12C
InChIKey: RJPZXNCZLFGYTO-YCMMZOLNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.88, ALogP 3.81, HBA 5, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIKey: XXUXHPXKERVBDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.21, ALogP 4.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): COc1cccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCCC4)c1
InChIKey: JUNGNKOIVHAZNI-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 443.53, ALogP 4.02, HBA 7, HBD 0, PSA 77.02, QED 0.48
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(N3CCCCC3)o2)cc1
InChIKey: TYWPCYXXNXALQH-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 297.36, ALogP 3.42, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): O=C(O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: WISCQRDTEWKJOY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 277.28, ALogP 1.35, HBA 4, HBD 1, PSA 76.07, QED 0.88
Compound (SMILES): COc1ccccc1C1C(C(=O)N2CCCCC2)=C(C)Nc2nc3ccccc3n21
InChIKey: LNGYPSHYASWOQR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.5, ALogP 4.35, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): COc1cc2nc(S)nc(NCc3cccc(Cl)c3)c2cc1OC
InChIKey: KCJQIWYNDIMDEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.85, ALogP 4.2, HBA 6, HBD 2, PSA 56.27, QED 0.53
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21
InChIKey: XSZRJNMLZVCUNC-MSUUIHNZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.56, ALogP 2.35, HBA 7, HBD 1, PSA 103.86, QED 0.54
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1
InChIKey: YCIJUAKRNMVHFQ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 358.87, ALogP 3.28, HBA 3, HBD 2, PSA 47.61, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CC(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1
InChIKey: QXLIEQTVQCOABL-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 402.47, ALogP 2.83, HBA 5, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): C=C(C)Cn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O
InChIKey: KWONCXZYDZFZRJ-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 365.44, ALogP 1.88, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): Cn1nc(-c2ccccc2F)c2cc(C(=O)NCCc3ccc(Cl)cc3)sc21
InChIKey: RWPFDPIJHYZHPB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.91, ALogP 5.07, HBA 4, HBD 1, PSA 46.92, QED 0.5
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc2ccccc2[nH]1
InChIKey: DSCWOMXPKBRDSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.32, ALogP 1.56, HBA 6, HBD 2, PSA 101.9, QED 0.56
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC(C)C)c(=O)[nH]c2c1
InChIKey: BRZIDFJERDUKAE-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 375.43, ALogP 1.56, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): CC1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1S(C)(=O)=O
InChIKey: BZERGBHMTPXECF-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 333.8, ALogP 1.72, HBA 5, HBD 0, PSA 83.76, QED 0.62
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIKey: RBCIHHYHCNCLDD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.44, ALogP 4.6, HBA 5, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): CN(C)c1cc2c(cc1NS(=O)(=O)c1ccccc1)n(C)c(=O)n2C
InChIKey: ZMQZRPGHQUJHRX-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 360.44, ALogP 1.74, HBA 6, HBD 1, PSA 76.34, QED 0.77
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(F)cc2)CC1
InChIKey: MUSLROSJKMSIBA-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 340.4, ALogP 3.63, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCC(C(=O)NCc1ccccc1OC)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: YAQDGEZQJKFUGT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.43, ALogP 2.83, HBA 7, HBD 1, PSA 90.77, QED 0.54
Compound (SMILES): CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: LTAJSQLTORSAHL-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 421.45, ALogP 2.54, HBA 8, HBD 1, PSA 133.04, QED 0.32
Compound (SMILES): CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CCCC3
InChIKey: HTRKGCMKYDSFQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.51, ALogP 4.03, HBA 8, HBD 0, PSA 74.33, QED 0.36
Compound (SMILES): O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: ANWWWIFAIKKRMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.5, ALogP 2.81, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)NCC1CCCO1
InChIKey: VEYRJRBPWBHODK-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 352.39, ALogP 2.12, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Fc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: FGPXIWLAQJRWJR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 287.32, ALogP 3.56, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Cc1c2cnccc2c(C)c2c1c1ccccc1n2CCOC(=O)c1ccccc1
InChIKey: PPANGFXMJDUHNG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 394.47, ALogP 5.82, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): c1ccc2sc(SCSc3nc4ccccc4s3)nc2c1
InChIKey: MXPRFFFCRFBOPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.53, ALogP 5.75, HBA 6, HBD 0, PSA 25.78, QED 0.35
Compound (SMILES): Cc1ccc(Cl)c(N2C(=O)C(Cl)=C(Cl)C2=O)c1Cl
InChIKey: SOFIANAGPMORIU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.98, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1ccc(N)cc1Cl
InChIKey: RQKFYFNZSHWXAW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 141.6, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: RHTBBFYTGCNDIJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.36, ALogP 2.69, HBA 5, HBD 0, PSA 89.75, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc(Br)cc2)n2nc(-c3ccccc3C)nc2n1
InChIKey: VCCAEFAAXIUFJZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.28, ALogP 4.91, HBA 5, HBD 1, PSA 55.11, QED 0.54
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc(O)cc4)c2c1)CCC3.Cl
InChIKey: RJIVFNLWIKPYDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): O=S(=O)(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2)c1ccc(Cl)cc1
InChIKey: GBAJGAHAYGROOW-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 481.94, ALogP 4.93, HBA 6, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl
InChIKey: HTBLUVZHCKTIQV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.93, ALogP 5.03, HBA 6, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): CCc1ccccc1Nc1nc(N)nc(COC(=O)CCNS(=O)(=O)c2ccccc2)n1
InChIKey: CDRLPORHKRTDBU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.53, ALogP 2.17, HBA 9, HBD 3, PSA 149.19, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc4ncsc4c3)o2)c1
InChIKey: FVDFYJWTDHVRCF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.44, ALogP 3, HBA 8, HBD 1, PSA 115.05, QED 0.56
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)c1ccc(NC(=O)c2ccccc2)cc1.[Br-]
InChIKey: HHZJQLFKWZMZRE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.43, ALogP 4.26, HBA 2, HBD 1, PSA 50.05, QED 0.42
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: ZXJXOZVXUNFEKP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 4.85, HBA 6, HBD 0, PSA 68.58, QED 0.45
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F
InChIKey: BZJAXBJYQYDDTI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 310.71, ALogP 1.48, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: LJZYYSIPPKMYER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIKey: MQHLNORRFJSWRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 2.55, HBA 4, HBD 3, PSA 96.3, QED 0.58