lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C2=O)cc1
InChIKey: LAUNGOBYHDZBIA-ZSOIEALJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.37, ALogP 1.66, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(CCO)CC2)cc1
InChIKey: ISIDNHHICJZYFM-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 320.48, ALogP 2.76, HBA 4, HBD 1, PSA 35.94, QED 0.67
Compound (SMILES): CC(=O)c1ccc(N(C(=O)Cn2nnc(-c3ccccc3)n2)C(C(=O)NC2CCCCC2)c2ccccn2)cc1
InChIKey: ACLJEBFQRBJPQZ-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 537.62, ALogP 4.16, HBA 8, HBD 1, PSA 122.97, QED 0.32
Compound (SMILES): O=C(O)C1CCCC2CN3CCc4c([nH]c5ccccc45)C3C(O)C21
InChIKey: FAJGWXJPBTUEOP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIKey: NXUXXKVJWQCUAV-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 430.55, ALogP 4.25, HBA 5, HBD 1, PSA 75.19, QED 0.74
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCc2ccccc2C1
InChIKey: BQQDBGNNCTVICJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.42, ALogP 4.53, HBA 4, HBD 0, PSA 50.5, QED 0.5
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccc(F)cc2)c(=O)[nH]c1=O
InChIKey: DIRMBWCPAHRQRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 364.38, ALogP 0.96, HBA 6, HBD 2, PSA 110.42, QED 0.76
Compound (SMILES): NC(=O)COC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12
InChIKey: BBCKEXNUGLFEJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.39, ALogP 1.52, HBA 7, HBD 3, PSA 148.68, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C2(NC(=O)Nc3ccc(C)cc3)CCCCC2)cc1
InChIKey: KKLMRCYJPSCKOZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.5, ALogP 4.44, HBA 2, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)NC(C)(C)C)cc1OC
InChIKey: JIORGPGKHWUWMQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 444.48, ALogP 2.79, HBA 7, HBD 2, PSA 112.19, QED 0.57
Compound (SMILES): O=C1C2C(c3ccccc3)CC=CC2[C@H](c2ccc(C(F)(F)F)cc2)N1Cc1ccccc1
InChIKey: WYYXBFAZCDHMPY-ILVMPNSOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 6.77, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1C
InChIKey: RMVXQDMYRWGHLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.51, ALogP 2.34, HBA 4, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)CCSc2ccc3ccccc3n2)c1
InChIKey: YBRVASRWDNJOIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.43, ALogP 4.36, HBA 4, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: LIYTVFAOBHTWGS-HAHDFKILSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 539.7, ALogP 4.72, HBA 8, HBD 0, PSA 81.5, QED 0.32
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: DZNNYKSTICIHAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.36, ALogP 1.42, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(F)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: VJOLDPDJEOPQEJ-FPYGCLRLSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 452.4, ALogP 3.88, HBA 5, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): CC(=O)Nc1cc[n+](C(C)C(=O)c2ccc(Br)cc2)cc1.[Cl-]
InChIKey: GBBRMXFEDZRZRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.22, ALogP 3.14, HBA 2, HBD 1, PSA 50.05, QED 0.68
Compound (SMILES): CC(=O)CSc1nc2ccccc2s1
InChIKey: YKOPAUBBWPNUKT-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 223.32, ALogP 2.98, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): O=P(CCCCCCCCCP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: OQSMVSCQQSPDFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.61, ALogP 7.75, HBA 2, HBD 0, PSA 34.14, QED 0.12
Compound (SMILES): O=c1c2cccc3c(N4CCOCC4)ccc(c32)c2nc3ccccc3n12
InChIKey: WBSRDIWNSCFDCI-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 355.4, ALogP 3.43, HBA 5, HBD 0, PSA 46.84, QED 0.46
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1OC
InChIKey: XCCNGUUGQJMWQT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.44, ALogP 5.44, HBA 4, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): C=CCN1C=Nc2cccc3cccc1c23
InChIKey: NHMWNTMJLVNEEJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.26, ALogP 3.51, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2ccccc2[N+](=O)[O-])n1
InChIKey: NHZUMHVJZBLCPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.36, ALogP 3.77, HBA 5, HBD 0, PSA 79.82, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: BTLNQLLELVVHOO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 387.53, ALogP 1.03, HBA 4, HBD 0, PSA 78, QED 0.77
Compound (SMILES): CCN(CCN1CCCC1)C(=O)C1CCC(=O)N(CCCN2CCOCC2)C1
InChIKey: BWAKLWILYYABFE-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 394.56, ALogP 0.89, HBA 5, HBD 0, PSA 56.33, QED 0.58
Compound (SMILES): O=C(CCN1C(=O)C2C3CCC(C3)C2C1=O)OCC(=O)c1ccc(Br)cc1
InChIKey: NUTXLJRMNAMPLA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.29, ALogP 2.6, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CCCCCCCCCCOC(=O)C[N+](C)(C)C/C=C(/C)Cl.[Br-]
InChIKey: YQRKRLMAARPKHA-VSORCOHTSA-M
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 332.94, ALogP 4.89, HBA 2, HBD 0, PSA 26.3, QED 0.27
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(S(=O)(=O)Cc5ccccc5)CC4)nc32)cc1
InChIKey: NRVORWBWLKCWQG-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 478.58, ALogP 2.99, HBA 8, HBD 1, PSA 114.1, QED 0.45
Compound (SMILES): CN(Cc1c(F)cccc1Cl)c1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIKey: SKUUMMJRWPAOEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.88, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.77
Compound (SMILES): O=C(COC(=O)CCc1ccccc1)NC(c1ccccc1)c1ccccc1
InChIKey: IIYUSXCQVLBGLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.45, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): Cc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1
InChIKey: BXZOMEVXBOXWEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.31, ALogP 2.69, HBA 4, HBD 3, PSA 91.57, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3oc4ccccc4c32)cc1
InChIKey: GAOOKVULIPZGHB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.46, ALogP 3.63, HBA 7, HBD 2, PSA 115.34, QED 0.39
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccccn2)CC1
InChIKey: KWJLCPSULDSZGI-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 395.47, ALogP 3.65, HBA 5, HBD 0, PSA 62.22, QED 0.53
Compound (SMILES): CCCCOc1ccccc1Cn1c(=O)oc2ccccc21
InChIKey: YQUPCKQPKSUYJD-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 297.35, ALogP 3.82, HBA 4, HBD 0, PSA 44.37, QED 0.65
Compound (SMILES): CCN(C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DXBIDAVDWAYEAX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.62, ALogP 3.59, HBA 8, HBD 0, PSA 111.46, QED 0.33
Compound (SMILES): CC(C)(O)C(=O)NN(C(=O)c1ccccc1)c1ccc2ccccc2c1
InChIKey: VDLJNNDLAOOMLZ-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 348.4, ALogP 3.29, HBA 3, HBD 2, PSA 69.64, QED 0.71
Compound (SMILES): CC(C)NC(=O)COc1ccccc1C#N
InChIKey: WUKIHYJGIWUFOU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.26, ALogP 1.46, HBA 3, HBD 1, PSA 62.12, QED 0.83
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: YXUGALMTAJORPL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 455.46, ALogP 3.45, HBA 7, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): O=C(O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: NGHVBUYUARLTIX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.16, ALogP 3.26, HBA 4, HBD 1, PSA 84.58, QED 0.93
Compound (SMILES): O=C(CN1CCOc2ccccc21)N1CCCC1
InChIKey: VYTLKDNADHLUQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.31, ALogP 1.51, HBA 3, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): CN(NC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: AJDJFWFYAFPYBY-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 315.35, ALogP 1.41, HBA 4, HBD 1, PSA 78.84, QED 0.81
Compound (SMILES): Cc1ccc(C(O)(COC(=O)C(C)C)COC(=O)C(C)C)c(O)c1
InChIKey: OQYPKKAXTUWISE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.4, ALogP 2.29, HBA 6, HBD 2, PSA 93.06, QED 0.74
Compound (SMILES): Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)Nc2ccccc2F)cc1
InChIKey: KKFKZTYABBRFHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.49, ALogP 6.11, HBA 3, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): NCCNc1ccc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c1
InChIKey: DTTKLEJBWVJOTA-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 329.39, ALogP 2.99, HBA 6, HBD 3, PSA 109.87, QED 0.47
Compound (SMILES): Cc1occc1C(=O)NCCCCc1ccccc1
InChIKey: QGFHEPNKRAXCFN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.33, ALogP 3.34, HBA 2, HBD 1, PSA 42.24, QED 0.81
Compound (SMILES): Cc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1.[Cl-]
InChIKey: VRDYDPGCKHGFPU-UHFFFAOYSA-M
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 302.4, ALogP 4.14, HBA 1, HBD 0, PSA 20.95, QED 0.52
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1
InChIKey: MSNAUFZPBYSLBE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 2.73, HBA 4, HBD 1, PSA 69.3, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1N1CCCC1)c1ccco1
InChIKey: IZTXQKTYAILAOU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 256.3, ALogP 3.13, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1)c1ccccn1
InChIKey: SRVIQYAARRITDK-SDNWHVSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.83, ALogP 4.98, HBA 2, HBD 0, PSA 33.2, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccccc21
InChIKey: KLTATNKTOZHECN-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 353.45, ALogP 3.99, HBA 5, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): CCN(CC)N=C(S)Nc1ccccc1
InChIKey: PSDUHDQDQBAANV-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 223.34, ALogP 2.64, HBA 2, HBD 2, PSA 27.63, QED 0.36
Compound (SMILES): COc1ccc2nc(N3C(=O)CC(Cc4ccc(C)cc4)C3=O)sc2c1
InChIKey: FESAOTZXOLSDPA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.44, ALogP 3.74, HBA 5, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): Br.CC1(C)C2CCC1(C)C(OC(=O)Cn1ccccc1=N)C2
InChIKey: CRABNBFTJYVUCM-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 288.39, ALogP 2.73, HBA 4, HBD 1, PSA 55.08, QED 0.87
Compound (SMILES): CCOC(=O)CN1C(=O)COc2ccc(C(C)(C)C)cc21
InChIKey: SWKFSSASKAPWQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 2.27, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1
InChIKey: DESBBVIYLAYEIW-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 343.43, ALogP 4.59, HBA 3, HBD 1, PSA 57.82, QED 0.75
Compound (SMILES): Cl.O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2)CC1
InChIKey: NZADDRCDHCRUTB-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 364.4, ALogP 2.52, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): CCCN(CC1CC1)C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIKey: DWEUHOUVTKQDIQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.99, ALogP 3.76, HBA 5, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): COc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)ccc1Oc1ncccc1[N+](=O)[O-]
InChIKey: QBOTWFVWVPZZJH-PTNGSMBKSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): CCC(C)NC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: ZSMGQFVRCITDHB-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.45, ALogP 2.69, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: FLYVUEHAHIYDKI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  39930 nM (pChEMBL 4.39900016784668)
Descriptors: MW 406.87, ALogP 5.4, HBA 4, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): Sc1nnc(Cc2cccs2)n1-c1ccccc1
InChIKey: SKHIDXWELBGNBE-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 273.39, ALogP 3.21, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cl.N=C(NC1CCCCC1)c1ccc(Cl)cc1
InChIKey: WJSHVTZTXIWURX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.75, ALogP 3.59, HBA 1, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): COc1ccc(C)cc1N(C(=O)c1ccccc1)c1nc2ccccc2s1
InChIKey: KVVNUPFHUMMZRU-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 374.47, ALogP 5.59, HBA 4, HBD 0, PSA 42.43, QED 0.47
Compound (SMILES): COc1cc(C(=O)NCC2CCCO2)ccc1OCc1ccccc1
InChIKey: FZKHFCGWJOLHNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 3.18, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): Cc1cc(C)n(-c2ccc3nncn3n2)n1
InChIKey: AUQGWZJKGUSFFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 214.23, ALogP 0.93, HBA 6, HBD 0, PSA 60.9, QED 0.6
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCc1cccs1
InChIKey: QFQGWRWEAGNSDM-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 1.89, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)CN(c2ccccc2)S(C)(=O)=O)sc2c1CCCC2
InChIKey: ORMALYYJVLKJLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.53, ALogP 2.82, HBA 6, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(Oc3cnccn3)cc2)S1
InChIKey: FDMPJXJGUSUZED-YRNVUSSQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.31, ALogP 2.59, HBA 6, HBD 1, PSA 81.18, QED 0.88
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)OCc1cccc([N+](=O)[O-])c1
InChIKey: HFCCFWRWGTVLPH-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 324.34, ALogP 3.75, HBA 4, HBD 1, PSA 85.23, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)c1ccccc1
InChIKey: JDTDDIGNQWTQCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.46, ALogP 5.63, HBA 3, HBD 1, PSA 41.99, QED 0.45
Compound (SMILES): Cc1ccc(N(C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIKey: JNTBXEAYRANSCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.59, ALogP 3.16, HBA 4, HBD 2, PSA 101.57, QED 0.57
Compound (SMILES): CC(C)CN1CCN(C(=O)CCc2nnc(Cc3c[nH]c4ccccc34)o2)[C@@H](C)C1=O
InChIKey: KIKNOJXQUOTJSE-INIZCTEOSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.52, ALogP 2.79, HBA 5, HBD 1, PSA 95.33, QED 0.63
Compound (SMILES): Cn1c(C(=O)O)c(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: RZIXCUMFPILECJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 366.37, ALogP 2.83, HBA 5, HBD 2, PSA 89.79, QED 0.74
Compound (SMILES): O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: LNVMHRPLXAMIML-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 341.34, ALogP 2.5, HBA 3, HBD 1, PSA 69.55, QED 0.78
Compound (SMILES): CC1(C)Cc2ccccc2C(NCCCCCC(=O)O)=N1.O=C(O)C(=O)O
InChIKey: FWOIFGUMISJPDB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.39, ALogP 3, HBA 3, HBD 2, PSA 61.69, QED 0.79
Compound (SMILES): CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC
InChIKey: LXNUZWHEMOKYNJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 434.95, ALogP 2.94, HBA 8, HBD 2, PSA 107.95, QED 0.32
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: PFFGSBIVHXEFOP-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 416.5, ALogP 2.67, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): O=c1cccc2n1C[C@@H]1C[C@@H]2CN(CC(O)c2ccc([N+](=O)[O-])cc2)C1
InChIKey: XDDIETTXSKTQLA-BUEHYOHHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 355.39, ALogP 1.91, HBA 6, HBD 1, PSA 88.61, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: SMGGCGRBKDJWAW-WBVHZDCISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.53, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.56
Compound (SMILES): COc1ccc(Cc2nnc(N)s2)cc1OC
InChIKey: BKKKEBSOCPEXSG-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 251.31, ALogP 1.73, HBA 6, HBD 1, PSA 70.26, QED 0.9
Compound (SMILES): Cc1cc(C(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)[nH]n1
InChIKey: POIZYUPPDFIZQA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.4, ALogP 3.19, HBA 3, HBD 2, PSA 69.22, QED 0.85
Compound (SMILES): O=C(O)C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: WOSFOHYGCRWXMT-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.47, ALogP 4.06, HBA 7, HBD 1, PSA 105.8, QED 0.47
Compound (SMILES): O=C1C2CCCN2C(c2cccc(Br)c2)N1c1ccc(F)cc1
InChIKey: BIHNZOCMIFXZIK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.24, ALogP 4.1, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=C(C)OC(C)=O
InChIKey: HETCEOQFVDFGSY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 100.12, ALogP 1.08, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): Cc1cccc(N=C(S)N(CCCN2CCOCC2)C(C)c2cc3ccccc3o2)c1C
InChIKey: LTELIJVPVWCCQW-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 451.64, ALogP 5.75, HBA 4, HBD 1, PSA 41.21, QED 0.28
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1
InChIKey: VFDHZXJACJDXRO-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 397.5, ALogP 2.36, HBA 6, HBD 2, PSA 119.22, QED 0.7
Compound (SMILES): Cn1cccc1CN=C(S)Nc1cc(F)cc(F)c1
InChIKey: QJEFZTFCLQUFOH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.33, ALogP 3.2, HBA 2, HBD 2, PSA 29.32, QED 0.5
Compound (SMILES): C=CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: AMDCSXGQMORJKP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.44, ALogP 3.61, HBA 5, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): O=C(O)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIKey: SUZVPDGSWGZWBU-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 310.27, ALogP 2.54, HBA 6, HBD 1, PSA 111.15, QED 0.59
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C(C)C)cc1
InChIKey: GLIPFPRONPHDSR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.43, ALogP 0.98, HBA 5, HBD 3, PSA 104.37, QED 0.7
Compound (SMILES): COC(=O)C1=C(C)N(C)C(S)=NC1c1cc(OC)ccc1OC
InChIKey: PPXSJACRWDMLRP-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 336.41, ALogP 2.42, HBA 6, HBD 1, PSA 60.36, QED 0.68