lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc2n(-c3ccc(OC)cc3)c([S-])c(C(=O)Nc3cc(C)cc(C)c3)[n+]2c1
InChIKey: CFEBGEHJRYCBKB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.56, ALogP 4.56, HBA 4, HBD 1, PSA 47.36, QED 0.37
Compound (SMILES): COc1ccc2nc(O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1
InChIKey: PIVOZWLEFXZAJI-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 351.41, ALogP 3.39, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): N#Cc1c(SCc2cccc(Cl)c2)sc(C(=O)c2ccccc2)c1N
InChIKey: YXBBHGXEOGZPCT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.91, ALogP 5.38, HBA 5, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): COc1ccccc1-c1nc2n(n1)C(c1cccs1)C(C(=O)Nc1cccnc1)=C(C)N2
InChIKey: CXAGXAZSUXSZLQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 444.52, ALogP 4.34, HBA 8, HBD 2, PSA 93.96, QED 0.48
Compound (SMILES): CC1(C)Cc2nc3sc4c(OCc5ccccc5)ncnc4c3cc2CO1
InChIKey: RTPOMZQZYPJIGO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.47, ALogP 4.67, HBA 6, HBD 0, PSA 57.13, QED 0.52
Compound (SMILES): COc1cccc(-c2nc3ccc(C(=O)N4CCCC(O)C4)cc3o2)c1
InChIKey: FDTMLUNHWICKFQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 3.1, HBA 5, HBD 1, PSA 75.8, QED 0.78
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)c2ccccc2Sc2ncccc21
InChIKey: VUARLZCHBATTCY-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 409.9, ALogP 4.79, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3c(F)cccc3F)cc12
InChIKey: ORKMKNUXGNFZGB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 435.43, ALogP 5.61, HBA 5, HBD 0, PSA 57.53, QED 0.3
Compound (SMILES): O=C(NC1CCC(O)CC1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: FOESLFSSONSUCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.34, ALogP 2.89, HBA 5, HBD 2, PSA 105.61, QED 0.66
Compound (SMILES): CN1C(=O)[C@H]2[C@@H](C3CC3)N3C(=O)CN(CC4CC4)C(=O)[C@@]3(C)[C@H]2C1=O
InChIKey: NEEVFQCGRUYPKJ-UHQDVWGKSA-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 345.4, ALogP -0.15, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)cc1OC
InChIKey: VCNWGQTYFQWIEA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 446.5, ALogP 4.71, HBA 6, HBD 0, PSA 69.59, QED 0.53
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1cccc(C)c1
InChIKey: LBQKOLVBCKNFBP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.33, ALogP 3.96, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)c2ccccc2-n2cccc2)c1
InChIKey: XEWFPDPJRRQGQY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 2.86, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1
InChIKey: BYXAYZLZNZLKQM-KPKJPENVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.34, ALogP 3.99, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ACLSLVJZGAQEND-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.96, ALogP 3.13, HBA 7, HBD 0, PSA 74.3, QED 0.48
Compound (SMILES): Cc1[nH]c2ccccc2c1N=Nc1ccccc1C(=O)O
InChIKey: ZZASMDVXOHOVCI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.3, ALogP 4.59, HBA 3, HBD 2, PSA 77.81, QED 0.69
Compound (SMILES): COc1ccc(CCNC(=O)C(C)n2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1OC
InChIKey: LWGSZSJYXDSRTN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 466.46, ALogP 3, HBA 7, HBD 1, PSA 87.38, QED 0.58
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccccc2)N(Cc2ccccn2)C1=S
InChIKey: KEMMEQSPJKOUJL-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 368.46, ALogP 2.43, HBA 4, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)CCC2CCCC2)cc1
InChIKey: IVBJAQDHKPDFGC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 347.41, ALogP 2.6, HBA 5, HBD 1, PSA 81.7, QED 0.73
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1
InChIKey: ZDNSEGWCMMASCH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.77, ALogP 4.85, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1.Cl
InChIKey: WVPPRBHKGUUJBB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.42, ALogP 4.35, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(NC1CCCCCC1)C1c2ccccc2C(=O)N1C1CC1
InChIKey: OMDREPAYIYVNCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.41, ALogP 3.18, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)n1c(SCC(=O)NC2CC2)nnc1C1CC1
InChIKey: LVUHBTSYMJJFEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 280.4, ALogP 2.11, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)c(OC)c1
InChIKey: WPCJITUWCMGERV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.5, ALogP 3.92, HBA 8, HBD 3, PSA 137.36, QED 0.36
Compound (SMILES): Sc1nc2cnccc2n1Cc1ccccc1
InChIKey: KEHZLSFDKMWFHH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.32, ALogP 2.77, HBA 4, HBD 1, PSA 30.71, QED 0.7
Compound (SMILES): CCOc1ccc(CN2CCN(Cc3cc4c(cc3Cl)OCO4)CC2CCO)cc1
InChIKey: MZYZDGJLUIEBJO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 432.95, ALogP 3.54, HBA 6, HBD 1, PSA 54.4, QED 0.69
Compound (SMILES): CSc1ncccc1C(=O)Nc1cccc(C)n1
InChIKey: QOUOHHFTSPHCRW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 259.33, ALogP 2.76, HBA 4, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): Cc1cccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2C=O)c1C
InChIKey: YLVVRXAFZDBZOE-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 364.23, ALogP 3.97, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OCc3cc(C(=O)OC)oc3C)cc12
InChIKey: RWGBHQGHZATKST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.4, ALogP 3.81, HBA 8, HBD 0, PSA 97.34, QED 0.41
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccccc2)o1
InChIKey: DUQFKAHJMBZSBJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.29, ALogP 2.14, HBA 6, HBD 0, PSA 65.22, QED 0.79
Compound (SMILES): CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: MIVUGKLYPJHLAB-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 331.44, ALogP 3.36, HBA 5, HBD 0, PSA 49.05, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2[nH]nc3ccccc23)CC1
InChIKey: ITYPZQJRDSDLNY-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 336.39, ALogP 2.53, HBA 4, HBD 1, PSA 61.46, QED 0.8
Compound (SMILES): CCCc1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIKey: DLWXAHKMEYVCBJ-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 240.65, ALogP 3.34, HBA 4, HBD 0, PSA 69.17, QED 0.61
Compound (SMILES): Cc1sc2nc(COC(=O)Cc3ccccc3)nc(O)c2c1C
InChIKey: YUCPVWMQOQDABW-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 328.39, ALogP 3.3, HBA 6, HBD 1, PSA 72.31, QED 0.74
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
InChIKey: MQGYUTDJBDWVRT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.48, ALogP 3.17, HBA 7, HBD 2, PSA 75.86, QED 0.75
Compound (SMILES): Cc1ccc2[nH]c(-c3ccc(SCC(=O)Nc4nnc(C)s4)nc3)nc2c1
InChIKey: VZXBFUVOBOZENU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.5, ALogP 3.82, HBA 7, HBD 2, PSA 96.45, QED 0.5
Compound (SMILES): COCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIKey: JYGOLSLJMQUAHZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP -0.09, HBA 7, HBD 1, PSA 105.25, QED 0.6
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3)c(C#N)cc2C1
InChIKey: KGAPOBLIDURTOR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 2.81, HBA 5, HBD 1, PSA 69.02, QED 0.85
Compound (SMILES): Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1Cc1cccc(F)c1
InChIKey: NTOYXMAIOYAHJT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.36, ALogP 1.71, HBA 7, HBD 2, PSA 104.29, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)n(CCc3c[nH]c4ccccc34)c(=O)c3cccnc32)c1
InChIKey: UCNQTQIGPBPLOE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.5, ALogP 3.23, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): Cc1cccc(C)c1-n1cccc1/C=C1/C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O
InChIKey: AONJTKVWFCUEDK-MKGVMWAWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.51, ALogP 2.72, HBA 7, HBD 1, PSA 107.95, QED 0.59
Compound (SMILES): Cc1ccc(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4cnnc34)CC2)c(C)c1
InChIKey: OHTOIZWQCGPDLQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.56, ALogP 4.45, HBA 7, HBD 0, PSA 66.63, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc(C)cs2)c1
InChIKey: GHNYLYWMWAYKON-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.43, ALogP 3.2, HBA 6, HBD 1, PSA 60.45, QED 0.83
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(=O)C3CCCO3)s2)cc1
InChIKey: GJFKXYXDBUDLBZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.46, ALogP 2.73, HBA 8, HBD 1, PSA 90.41, QED 0.47
Compound (SMILES): COc1cc(CN2CCN(C(=O)COc3ccccc3)CC2)cc(OC)c1OC
InChIKey: OZEHZANZHXUZLJ-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 400.48, ALogP 2.44, HBA 6, HBD 0, PSA 60.47, QED 0.68
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc(F)c3)s2)cc1
InChIKey: PEFCNGVICXZJQI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.56, ALogP 3.47, HBA 7, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(F)cc1
InChIKey: VZKBHGGHRCMNFD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.29, ALogP 2.93, HBA 4, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): O=C1NC(=S)NC(=O)C12C(c1ccccc1)N=C(S)NC2c1ccccc1
InChIKey: UPVOZJUUXROJCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.5, ALogP 1.88, HBA 5, HBD 4, PSA 82.59, QED 0.35
Compound (SMILES): Cc1ccc2c(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)oc2c1
InChIKey: MTGYECRZYHLNSN-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 375.43, ALogP 4.1, HBA 5, HBD 1, PSA 69.17, QED 0.59
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)ccc1[N+](=O)[O-]
InChIKey: PNZXTQUVZKOKCL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.81, ALogP 4.41, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): C=CCn1c(NCc2cc(C)ccc2O)nc2ccccc21
InChIKey: XXRYDMOSGQXLFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.85, HBA 4, HBD 2, PSA 50.08, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: AJUWPIKGVOGPRL-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 233.29, ALogP 3.13, HBA 3, HBD 1, PSA 50.19, QED 0.87
Compound (SMILES): COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccccc2C)ccc1OC(C)=O
InChIKey: IYXUAGOIGGONPZ-WQRHYEAKSA-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 382.42, ALogP 3.04, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1
InChIKey: SJQLRRZAYZACAN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.52, ALogP 2.85, HBA 7, HBD 2, PSA 119.64, QED 0.53
Compound (SMILES): Cc1cccc(Nc2[nH]nc(C)c2[N+](=O)[O-])c1
InChIKey: WTPOMZKVZLWDAL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.24, ALogP 2.68, HBA 4, HBD 2, PSA 83.85, QED 0.63
Compound (SMILES): O=C(O)C1CC1C(=O)Nc1nc2c(Cl)cccc2s1
InChIKey: BBLJDYIKFJXKLK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.74, ALogP 2.61, HBA 4, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N1CCc2ccccc21
InChIKey: KXXLIFYKMHZHRF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.22, ALogP 3.81, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): c1c[nH]c(CN2CCN(Cc3ncc[nH]3)CC2)n1
InChIKey: XTNZWHFJUQTAIL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.32, ALogP 0.45, HBA 4, HBD 2, PSA 63.84, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c1CCCC2)C1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: WHHZCRZFWLJFQY-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 402.5, ALogP 3.4, HBA 6, HBD 1, PSA 75.94, QED 0.72
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3[nH]2)o1
InChIKey: YTSCLRTXBGENAR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.4, ALogP 3.93, HBA 4, HBD 2, PSA 87.99, QED 0.58
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NCc3ccccn3)ccc12
InChIKey: XEHNOYVGPDQACO-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 428.49, ALogP 4.09, HBA 5, HBD 1, PSA 81.43, QED 0.45
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1
InChIKey: VEHVHWLNAZPAGF-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 358.44, ALogP 3.94, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CCOC(=O)Cc1c(C(=O)OCC)nnc2c(-c3ccccc3)c(C)nn12
InChIKey: HPEZBBPNYIZKEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 2.38, HBA 8, HBD 0, PSA 95.68, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc2cccc(Cl)c12)N1CCCC1
InChIKey: SOBHBGAYEDVFJW-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 295.79, ALogP 3.28, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Cc1ccc(-c2nc3n(n2)C(=O)CC(c2ccc(Cl)cc2)S3)cc1
InChIKey: KLYSVQUSCAQTEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.85, ALogP 4.78, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O
InChIKey: RGRNZIOCNLKPKH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.19, ALogP 2.5, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)N=C(CC)c2cc(C)ccc2S3)CC1
InChIKey: CUVYUOUXEPTELI-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 436.58, ALogP 5.41, HBA 5, HBD 0, PSA 58.97, QED 0.6
Compound (SMILES): Cc1ccc(CSCCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: NZRUFWBZMBQNTJ-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 372.51, ALogP 4.11, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)NCCC1=CCCCC1
InChIKey: ZTVJWRJBDZHCMO-ZDUSSCGKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.45, ALogP 2.47, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): Cc1c(NS(=O)(=O)c2cccc(C(=O)O)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: MKGJOSJIXMSQOS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 387.42, ALogP 1.98, HBA 6, HBD 2, PSA 110.4, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIKey: PATJQIXMYZRPNW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 3.35, HBA 3, HBD 3, PSA 87.66, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1C
InChIKey: OLQHLCXWFPBFDX-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.4, ALogP 3.73, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIKey: CFVMPUVCNVDIGT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.32, ALogP 3.4, HBA 7, HBD 1, PSA 73.85, QED 0.51
Compound (SMILES): N#Cc1ccsc1NC(=O)CN1CCN(Cc2ccccc2)CC1
InChIKey: RHZOFYRJLUIHPK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 340.45, ALogP 2.38, HBA 5, HBD 1, PSA 59.37, QED 0.91
Compound (SMILES): Cc1cc(C)nc(N=C(NC(=O)Nc2ccc(Cl)c(Cl)c2)Nc2ccccc2)n1
InChIKey: ZBAXQWXIPWNLPL-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 429.31, ALogP 5.32, HBA 4, HBD 3, PSA 91.3, QED 0.39
Compound (SMILES): Cc1cc(=O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1-c1ccccc1Cl
InChIKey: QGGBGUQFTQRWED-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.87, ALogP 3.57, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): COCCNc1nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccccc12
InChIKey: QZYUKXAAYPYSKY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.6, ALogP 3.14, HBA 8, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): Cc1nnsc1NC(=O)OCc1ccc(Cl)cc1Cl
InChIKey: AONPYKUKPRAVIV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.19, ALogP 3.9, HBA 5, HBD 1, PSA 64.11, QED 0.93
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)NNC(=O)C(=O)N1CCCCC1
InChIKey: LTNMGCVFZMWLET-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 418.68, ALogP 1.64, HBA 4, HBD 2, PSA 87.74, QED 0.58
Compound (SMILES): CCOc1ccc(N=Nc2ccc(O)c3ncccc23)cc1
InChIKey: NHNCFENOUYGUML-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 293.33, ALogP 4.75, HBA 5, HBD 1, PSA 67.07, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])cc2)n1
InChIKey: ZYKURNWGLNKKRW-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 = 1584893.2 nM (pChEMBL 2.799999952316284)
Descriptors: MW 428.83, ALogP 3.85, HBA 7, HBD 1, PSA 116.36, QED 0.36
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccnc1
InChIKey: YZRWPNLHZZTVNC-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 377.42, ALogP 5.39, HBA 5, HBD 0, PSA 49.57, QED 0.57
Compound (SMILES): CO[C@@H](CCOCc1ccccc1)C[C@H]1O[C@H](C(=O)OC(C)C)C=C[C@@H]1C
InChIKey: FFODVLVPZUFZJI-ZIBCJSCZSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.49, ALogP 3.91, HBA 5, HBD 0, PSA 53.99, QED 0.35
Compound (SMILES): CN(C)c1nc(Oc2ccc(OCCOc3ccccc3)nn2)nc(N(C)C)n1
InChIKey: VDZGNVUUGINURY-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 397.44, ALogP 2.04, HBA 10, HBD 0, PSA 98.62, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3cccc(C)c3)cnn2C1c1ccccc1Cl
InChIKey: MNUNBRNTBHPPCX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 528.01, ALogP 6.03, HBA 6, HBD 3, PSA 97.28, QED 0.28
Compound (SMILES): Cc1cc2nc(NC3=NCN(Cc4cccnc4)CN3)nc(C)c2cc1C
InChIKey: ZXFVMVBFFMHLDY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.45, ALogP 2.74, HBA 7, HBD 2, PSA 78.33, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=Nc2cccc(N=C(S)Nc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: ZZSFCBBJINONKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 515.51, ALogP 7.18, HBA 3, HBD 4, PSA 61.67, QED 0.13
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCCN1CCOCC1
InChIKey: VIKGGMVBPDFZFM-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 316.34, ALogP 2.1, HBA 6, HBD 1, PSA 74.32, QED 0.91