lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O
InChIKey: PMGRYRIPEBUYKR-NTEUORMPSA-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 385.47, ALogP 4.75, HBA 6, HBD 1, PSA 79.2, QED 0.65
Compound (SMILES): NC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: DLKDUJSZQXZJMS-YVEFUNNKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.44, ALogP 2.89, HBA 5, HBD 2, PSA 81.78, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIKey: KLGWPVNEZUVZPM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.43, ALogP 2.06, HBA 5, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1C
InChIKey: ZZPRPTACEBIVEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): COc1cc(Nc2cccc[n+]2C)cc(OC)c1OC.[I-]
InChIKey: JGJUCNZGKPJKJE-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 275.33, ALogP 2.28, HBA 4, HBD 1, PSA 43.6, QED 0.85
Compound (SMILES): CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CCC(=O)NCc1ccc(F)cc1
InChIKey: MJYFBNALBUGQFH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.57, ALogP 3.2, HBA 6, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): CC(C)CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: OQAPZZSQGLKHFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.53, ALogP 4.11, HBA 7, HBD 1, PSA 90.87, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2)c1
InChIKey: CMRUKAHJMACAQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)cc1
InChIKey: ANWOZKKGJDTRPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): Cc1ccc(C)c(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: PJJFGMJQPBTZAR-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 382.46, ALogP 2.76, HBA 5, HBD 0, PSA 51.24, QED 0.8
Compound (SMILES): Oc1ccc(F)c2cccnc12
InChIKey: YHXLEKUJMPEQAJ-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 = 7418.9 nM (pChEMBL 5.130000114440918)
Descriptors: MW 163.15, ALogP 2.08, HBA 2, HBD 1, PSA 33.12, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2c(c1)OCO2
InChIKey: XEOBUSLELWJDNO-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 314.3, ALogP 2.83, HBA 5, HBD 2, PSA 78.05, QED 0.89
Compound (SMILES): NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: GVGPODSRQYHTNM-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 250.69, ALogP 1.19, HBA 4, HBD 2, PSA 72.94, QED 0.49
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCOCC2)=C(Cl)Cl)cc1F
InChIKey: ITFFQBXHYNFEIP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.19, ALogP 3.28, HBA 2, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1
InChIKey: HXLFBBXWXAZXSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.49, ALogP 2.53, HBA 8, HBD 1, PSA 100.43, QED 0.75
Compound (SMILES): Cc1cc(C)c(SCCc2ccncc2)c(C)c1
InChIKey: CBODGGAJHIGZCR-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 257.4, ALogP 4.34, HBA 2, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COCCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
InChIKey: FRRZCTMVQSEXQN-HNENSFHCSA-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 487.99, ALogP 3.54, HBA 6, HBD 1, PSA 78.95, QED 0.5
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2c(F)cccc2F)s1)NC1CCCC1
InChIKey: XREWRATVSKOEHM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.46, ALogP 3.22, HBA 6, HBD 2, PSA 83.98, QED 0.58
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(Oc2ccccc2)n1
InChIKey: RRJWPBGPQDJXIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.3, ALogP 3.81, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): COc1ccccc1CC(=N)NO
InChIKey: OEXWNUSXRCKEQM-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 180.21, ALogP 1.19, HBA 3, HBD 3, PSA 65.34, QED 0.37
Compound (SMILES): Cc1cc(C(=O)N2CCCC(N3CCN(c4cccc(Cl)c4)CC3)C2)nc(C)n1
InChIKey: PGQVMUITYVHQGE-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 413.95, ALogP 3.17, HBA 5, HBD 0, PSA 52.57, QED 0.77
Compound (SMILES): COC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIKey: MGWDFPMQSBZYOA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.33, ALogP 2.54, HBA 6, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1
InChIKey: OPRUUGYGBCIQJC-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 427.48, ALogP 3.86, HBA 8, HBD 1, PSA 103.55, QED 0.41
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1
InChIKey: QDSAUAYLEAXGNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 484.51, ALogP 3.97, HBA 7, HBD 1, PSA 106.03, QED 0.42
Compound (SMILES): CCc1ccc(NC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: IORXJRSIJHADJJ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.46, ALogP 3.05, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CCOc1c2ccc(C(=O)N[C@H](C)C3CCCCC3)cc2nn1CCOC
InChIKey: ZWWSSORPFHFYDR-OAHLLOKOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.5, ALogP 3.78, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)C2CC2)C[S+]([O-])C3)cc1
InChIKey: LHIAGXGPTNZUKQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 331.4, ALogP 1.99, HBA 5, HBD 1, PSA 79.21, QED 0.87
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: APZSBJRRARGXHH-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 325.8, ALogP 4.57, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Clc1ccccc1CN1CCC(Cc2ccccc2)CC1
InChIKey: GNYVZJXAVMJYCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.85, ALogP 4.79, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NCCSCc1ccccc1
InChIKey: CKMFZIOFJKDCSS-VQHVLOKHSA-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 366.31, ALogP 5.06, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCOCC2)cc1
InChIKey: PNUHDZWBMXXNTE-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 441.53, ALogP 3.28, HBA 7, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): CC(CC(=O)O)CC(=O)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: XRLXFTGPUWBHNF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.25, ALogP 1.74, HBA 5, HBD 3, PSA 129.77, QED 0.41
Compound (SMILES): C[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1
InChIKey: VIXNZROKITWYPY-CLJLJLNGSA-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 556.67, ALogP 6.91, HBA 8, HBD 0, PSA 79.88, QED 0.17
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)NC1CCCCC1
InChIKey: GMWWNDUFMXJZKU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.4, ALogP 3.8, HBA 3, HBD 3, PSA 83.22, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)no1
InChIKey: VTMVPNKJUHVFQZ-LCYFTJDESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.9, ALogP 3.87, HBA 6, HBD 1, PSA 75.44, QED 0.6
Compound (SMILES): Br.Cc1cc(C)nc(NC2=NC(=O)CS2)n1
InChIKey: CYLFMEHUKRKHCH-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 222.27, ALogP 1.13, HBA 5, HBD 1, PSA 67.24, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(CSC1CCCCO1)C(=O)NN
InChIKey: JGYLWJRNTLNAQJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.6, ALogP 1.86, HBA 7, HBD 4, PSA 131.78, QED 0.25
Compound (SMILES): N#CCc1ccccc1[N+](=O)[O-]
InChIKey: YPRFCQAWSNWRLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 162.15, ALogP 1.66, HBA 3, HBD 0, PSA 66.93, QED 0.49
Compound (SMILES): COc1ccc(N2CCN(c3c(S(=O)(=O)c4ccccc4)cnc4ccc(OC)cc34)CC2)cc1
InChIKey: FQXIHYRHMIGVLB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.6, ALogP 4.41, HBA 7, HBD 0, PSA 71.97, QED 0.4
Compound (SMILES): CCCCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Br
InChIKey: KXYJASNTVPFYHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.28, ALogP 4.72, HBA 5, HBD 1, PSA 68.52, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: DAQROKUPQZDWMJ-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 297.4, ALogP 3.92, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(Br)cc1
InChIKey: QNHWYAAUKFUXPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.14, ALogP 2.43, HBA 6, HBD 1, PSA 86.48, QED 0.91
Compound (SMILES): Cn1c(=O)c(C(=N)NOC(=O)c2ccccc2)cn(-c2ccccc2)c1=O
InChIKey: ZJPDKPZNTSCQPB-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 364.36, ALogP 1.22, HBA 7, HBD 2, PSA 106.18, QED 0.41
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O
InChIKey: XZQIUHNVLOXAEJ-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 435.42, ALogP 2.54, HBA 8, HBD 1, PSA 108.11, QED 0.47
Compound (SMILES): COc1cccc(C(=O)COC(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: VPPQPKBTJDRNGM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 2.69, HBA 5, HBD 1, PSA 81.7, QED 0.65
Compound (SMILES): COc1cccc(C(=O)COc2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1
InChIKey: AHQFAZSZCZGVNZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.39, ALogP 4.12, HBA 6, HBD 1, PSA 107.77, QED 0.34
Compound (SMILES): CC1(C)Cc2nc(N)c(=O)sc2C1
InChIKey: UPMIHQPPXAMUBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.27, ALogP 1.21, HBA 4, HBD 1, PSA 55.98, QED 0.68
Compound (SMILES): O=C(C1=C[C@H](C2CC2)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: UOMRLPGMIKRNBF-RBJSKKJNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.6, ALogP 3.43, HBA 7, HBD 1, PSA 80.7, QED 0.59
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2sc(C)nc2C)c2ccccc2C)cc1
InChIKey: WDQOOMQENINOOH-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 491.66, ALogP 5.91, HBA 5, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): COC(=O)c1c(C)nc(O)nc1SCc1ccc(C#N)cc1
InChIKey: FMTOAQZSNSXYPY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 2.44, HBA 7, HBD 1, PSA 96.1, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIKey: RDHJLIIGGAPIEE-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 410.86, ALogP 3.73, HBA 4, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: LQGSPETUJAAFSB-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 478.48, ALogP 3.02, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)c(C)c1
InChIKey: BGFZFKGFSKRVJA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.35, ALogP 2.08, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)C2CC(=O)n3ncnc3N2)cc1C
InChIKey: QOHYXAYPOATJTA-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 285.31, ALogP 1.36, HBA 6, HBD 2, PSA 88.91, QED 0.87
Compound (SMILES): O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: VXJGPQPIHWCJNM-OFSOJUDTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.52, ALogP 5.22, HBA 5, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: FQFINRPDRFGBPJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13400 nM (pChEMBL 4.873000144958496)
Descriptors: MW 328.37, ALogP 3.35, HBA 4, HBD 1, PSA 81.47, QED 0.62
Compound (SMILES): Oc1c2nc3ccc(Br)cc3c-2ncn1CCCn1ccnc1
InChIKey: DPRLTJGEJIKFNS-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 372.23, ALogP 3.29, HBA 6, HBD 1, PSA 68.76, QED 0.6
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1
InChIKey: KKQROYSEEWKXQX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 552.15, ALogP 5.46, HBA 8, HBD 2, PSA 104.29, QED 0.36
Compound (SMILES): CCOc1ccc2c(c1)c1nc3ccccc3nc1n2C
InChIKey: WLPPFFUTPHYQPQ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 277.33, ALogP 3.67, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3C2O)cc1
InChIKey: GJYIWQYBISMEII-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 255.27, ALogP 2.35, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=O)[nH]c4ccccc4c3=O)CC2)c1C
InChIKey: NTWOBHLAJXQJRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.49, ALogP 2.05, HBA 5, HBD 1, PSA 78.41, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: WBGCEKPQIDJFHX-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 353.38, ALogP 3.47, HBA 4, HBD 1, PSA 92.55, QED 0.67
Compound (SMILES): O=C(O)c1ccc(CSCc2ccccc2F)o1
InChIKey: RSESNYYJKLUSQA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 266.29, ALogP 3.55, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): COc1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2-c2ccccc2)cc1
InChIKey: OTRVAKSISOIZBM-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 441.52, ALogP 5.29, HBA 8, HBD 0, PSA 78.86, QED 0.32
Compound (SMILES): CC(O)CN1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: PUINGQKYNLOEAA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.36, ALogP 1.19, HBA 6, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1
InChIKey: CXWKZOYGNSXIKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.36, ALogP 3.79, HBA 3, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): Cc1ccc(NC(S)=NN=C(S)NCc2ccccc2)cc1
InChIKey: OFOUACCKYLXMOD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.48, ALogP 3.68, HBA 2, HBD 4, PSA 48.78, QED 0.3
Compound (SMILES): CSc1nsc(SC)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: MJHNUHGVMRGDNT-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 330.89, ALogP 4.49, HBA 5, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1C
InChIKey: OGLNQJYJSZKXKP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 4.1, HBA 3, HBD 2, PSA 83.47, QED 0.86
Compound (SMILES): Nc1cccc(N/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIKey: ZETJNZDCRAVGQK-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.34, ALogP 1.98, HBA 5, HBD 3, PSA 104.53, QED 0.44
Compound (SMILES): CSc1cccc(NC(=O)c2ccccn2)c1
InChIKey: PVCREHXNQFOJCR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.32, ALogP 3.06, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): Cc1sc2nc(CN3CCC(C)CC3)nc(Cl)c2c1C
InChIKey: RJVGAHBYZTUEIS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.87, ALogP 4.19, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)NCc1ccco1
InChIKey: KBNLOBOCCFTOIJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.41, ALogP 2.18, HBA 7, HBD 1, PSA 85.84, QED 0.82
Compound (SMILES): Cn1c(O)cc(=O)nc1SCC(=O)NC(C)(C)C
InChIKey: BAVQOGSYTRLPHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.34, ALogP 0.49, HBA 6, HBD 2, PSA 84.22, QED 0.62
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(F)cc3F)sc21
InChIKey: LMUHSGPJTTZBGO-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 361.3, ALogP 4.18, HBA 4, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1
InChIKey: JFUFURNMLIXMKG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.31, ALogP 0.77, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)c1ccccc1-n1cccc1C(=O)O
InChIKey: NRKPDVFOFHNVAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.21, ALogP 1.87, HBA 3, HBD 2, PSA 79.53, QED 0.84
Compound (SMILES): CCOC(=O)CC1=CC(C)(CC(=O)OCC)C(C#N)(C#N)C(N)=C1C#N
InChIKey: JHMKMQFKWGEFCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.38, ALogP 1.61, HBA 8, HBD 1, PSA 149.99, QED 0.7
Compound (SMILES): CC(NC(=O)c1ccc2ccccc2n1)c1ccc(Br)cc1
InChIKey: ZWPLXEBGYZGYMY-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 355.24, ALogP 4.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nc2sc3c(c2c1=O)CCCC3
InChIKey: SGIBBERNQFCRNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.56, ALogP 4.46, HBA 8, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): CCOc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br
InChIKey: IYQSSWRKMCKAKO-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 408.32, ALogP 3.82, HBA 3, HBD 3, PSA 62.72, QED 0.29
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)c1cccc(OC)c1
InChIKey: KKBYPUGSNKHWSV-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 466.54, ALogP 3.12, HBA 8, HBD 1, PSA 115.38, QED 0.52
Compound (SMILES): COC(=O)CC1c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: KOKIVKBVNQMAND-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.39, ALogP 2.5, HBA 4, HBD 0, PSA 63.68, QED 0.81
Compound (SMILES): Cn1ncnc1SCc1cn2cccnc2n1
InChIKey: MJCSCGJNWJDNSP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.3, ALogP 1.15, HBA 7, HBD 0, PSA 60.9, QED 0.65
Compound (SMILES): CC(C)CC1c2[nH]c3ccccc3c2CCN1C(=O)C1CCOCC1
InChIKey: YBCOAVCIPACPJL-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 340.47, ALogP 4.07, HBA 2, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nccnc2c1
InChIKey: CCYGKHCLMFAAPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.31, ALogP 2.65, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): CCOc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CSc4n[nH]c(N)n4)c3C#N)C(C)(C)C2)cc1
InChIKey: KYLGLLYWMOMOPQ-AATRIKPKSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 506.66, ALogP 5.23, HBA 8, HBD 3, PSA 129.71, QED 0.36