lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN(C(=O)c2ccccc2Cl)C2CCS(=O)(=O)C2)c1
InChIKey: LPYJPXVLPYCDQA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.89, ALogP 3.18, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1
InChIKey: MAPBSFRPYOILBT-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 434.49, ALogP 3.07, HBA 6, HBD 0, PSA 72.22, QED 0.59
Compound (SMILES): CCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O
InChIKey: FRMDPIVXECYXCI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.48, ALogP 4.03, HBA 6, HBD 3, PSA 111.57, QED 0.42
Compound (SMILES): O=C1[C@H]2[C@H](ON3CCCC[C@H]23)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QUGMFEZLVDFSEJ-UPJWGTAASA-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 340.3, ALogP 2.36, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1
InChIKey: VVCIFAIXDGDZBC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 447.49, ALogP 3.31, HBA 9, HBD 3, PSA 138.71, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIKey: FKNBFDJDIAQMFR-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 388.41, ALogP 0.86, HBA 8, HBD 0, PSA 111.46, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O)N1CCCCCC1
InChIKey: FSRLVPVHTLPMHE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 509.03, ALogP 5.35, HBA 4, HBD 0, PSA 74.76, QED 0.48
Compound (SMILES): CC(C)OC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: PCCRHMIWBUKFAG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.36, ALogP 4.35, HBA 5, HBD 0, PSA 52.08, QED 0.34
Compound (SMILES): COc1cccc(OCc2nn3c(=O)c(-c4ccccc4)nnc3s2)c1
InChIKey: KQUGRNAPTWJECQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.4, ALogP 2.8, HBA 8, HBD 0, PSA 78.61, QED 0.54
Compound (SMILES): O=C1CC(c2ccco2)Sc2ccccc2N1
InChIKey: MNZVCRXTLKYQGL-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 245.3, ALogP 3.46, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): O=C(O)CSc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: TWTANVKDTOKEGG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.35, ALogP 2.97, HBA 4, HBD 2, PSA 83.05, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnsn2)CC1
InChIKey: ZRMKGEWKAQYBII-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.31, ALogP 0.45, HBA 6, HBD 0, PSA 75.63, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCCC3)CC2)cc1.Cl
InChIKey: RYVMCWBYNHMYIJ-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 408.52, ALogP 1.01, HBA 5, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): COC(=O)Cn1c2c(c3cc(C)ccc31)CCCC2
InChIKey: RKXBPVJQGGGHCO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP 3, HBA 3, HBD 0, PSA 31.23, QED 0.77
Compound (SMILES): Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3cccc(C(=O)O)c3C)c2C)C1=O
InChIKey: FQBWZPUZWRFWLW-XDHOZWIPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 491.93, ALogP 4.73, HBA 5, HBD 2, PSA 108.71, QED 0.4
Compound (SMILES): CCOCCCN=C(S)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: AYUMXHZHFJVQAI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.55, ALogP 4.02, HBA 7, HBD 2, PSA 89.55, QED 0.22
Compound (SMILES): CCc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: RDLAHGATTFEYLB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.55, ALogP 3.5, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCN2CCN(CCO)CC2)c1.Cl
InChIKey: XYDJZELIWCRMDP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.42, ALogP 1.24, HBA 4, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c1
InChIKey: SWEFATUQTZFINV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.42, ALogP 1.17, HBA 9, HBD 3, PSA 142.62, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCOCC2)cc1)c1cccs1
InChIKey: PRTSNNYICAXBIW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.43, ALogP 2.39, HBA 5, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): CN(Cc1cccs1)C(=O)Cn1cnc2ccccc2c1=O
InChIKey: HSQVAIHSCKZTNY-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 313.38, ALogP 2.12, HBA 5, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey: YATCQVIBBYAAKX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 300.31, ALogP 2.84, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(C(c3cc4cc(C)ccc4nc3O)c3nnnn3Cc3ccccc3)CC2)cc1
InChIKey: WONVXVYVYVBYRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.63, ALogP 4.2, HBA 9, HBD 1, PSA 92.43, QED 0.34
Compound (SMILES): COc1cccc(N2C(=O)C3CCCN3C2c2ccc(N(C)C)cc2)c1
InChIKey: KXZXAUDKIOKFDM-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 351.45, ALogP 3.27, HBA 4, HBD 0, PSA 36.02, QED 0.85
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc3cc(C)ccc3nc2O)C(C)C)c1
InChIKey: ILZWMBZOZWCXEG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 4.31, HBA 4, HBD 1, PSA 62.66, QED 0.73
Compound (SMILES): CC1CCN(CCOCCOc2ccc(Cl)cc2Br)CC1
InChIKey: BBIHYZVVPNDFEM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.72, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)CCC(=O)O)ccc2N2CCCCC2)cc1
InChIKey: BFYXYYHDZCKZCA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.49, ALogP 4.04, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CCC(N=C(S)NCc1ccc(F)cc1)c1ccc(C)cc1
InChIKey: HTVCOQMBSKHZJL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.45, ALogP 4.66, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)cn1C
InChIKey: KZUOMNHVALPQLW-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.52, ALogP 3.26, HBA 4, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): CC(=O)N1C(c2ccccc2)CC(=O)OC1c1ccc2c(c1)OCO2
InChIKey: GTCXRHKYOKPUID-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 339.35, ALogP 2.95, HBA 5, HBD 0, PSA 65.07, QED 0.79
Compound (SMILES): N#CC1=C(SCC(=O)NC2CCCCC2)NC(=O)CC1c1ccco1
InChIKey: KWCVBWUSCSIYCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.45, ALogP 2.8, HBA 5, HBD 2, PSA 95.13, QED 0.84
Compound (SMILES): CCOc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3-c3ccccc3)n2)cc1
InChIKey: KTPDJVIDQISTHK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 455.54, ALogP 5.68, HBA 8, HBD 0, PSA 78.86, QED 0.28
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1
InChIKey: ODJSPBNNBQVEHM-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 440.91, ALogP 4.68, HBA 4, HBD 2, PSA 102.3, QED 0.6
Compound (SMILES): CCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: WGCPMLYHLVNHHR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.46, ALogP 2.52, HBA 6, HBD 2, PSA 92.25, QED 0.69
Compound (SMILES): COc1ccc(C[C@@H](N)c2ccc(OC)cc2)cc1
InChIKey: HKSKSPMTGBSDOR-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.33, ALogP 2.95, HBA 3, HBD 1, PSA 44.48, QED 0.9
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN(CC)CC)nc(C)nc21
InChIKey: IBBNURBGYGBQEH-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 384.5, ALogP 4.1, HBA 6, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): CC(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: DODOJPOJYPUJMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 263.28, ALogP 2.68, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): CCOC1(C(F)(F)F)NC(=O)N(Cc2ccc(OC)cc2)C1=O
InChIKey: NOKZOWIHXSBURB-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 332.28, ALogP 2.04, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nonc34)C2)cc1
InChIKey: MLJQSMOZVCOPTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 2.25, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): COC(=O)/C=C(\C)NC(=O)c1cccs1
InChIKey: IVMLVLUOMXXESC-VOTSOKGWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.27, ALogP 1.55, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): COc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1
InChIKey: PAAJVDGBQRSGBE-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 318.38, ALogP 3.65, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): CC(C)CCOc1ccc(C2CC(=O)N(C)C2=O)cc1
InChIKey: DXVOZCKAPYGFAD-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 275.35, ALogP 2.58, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccccc2NC(=O)c2nsc3ccccc23)C1
InChIKey: LSZLJEGUSWTHQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.52, ALogP 3.96, HBA 6, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): O=c1c2cc3c(cc2n(Cc2ccccc2)c(=O)n1Cc1nc(-c2ccccc2)no1)OCO3
InChIKey: FOVXGKJMUOCQDG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.44, ALogP 3.04, HBA 9, HBD 0, PSA 101.38, QED 0.4
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1
InChIKey: ZWEPAXFZVYRHCT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.97, ALogP 4.84, HBA 5, HBD 1, PSA 67.6, QED 0.55
Compound (SMILES): C=CCN=C(S)N1CC2(C)CN(C(S)=NCC=C)CC(C)(C1)C2=O
InChIKey: WDKKGNDSFNZOGN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.56, ALogP 2.14, HBA 3, HBD 2, PSA 48.27, QED 0.35
Compound (SMILES): COc1cccc(C(=O)NNC(=O)Cc2ccc(Cl)cc2)c1
InChIKey: UHXTZAHIEYURMJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.76, ALogP 2.35, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1
InChIKey: SVRWWHGOBYKJOC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 391.49, ALogP 4.22, HBA 3, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CN2C(=O)C(C)SC(C)C2=O)cc1
InChIKey: AOTKQVSNWGAZGZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 12170 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.39, ALogP 1.51, HBA 5, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): C/C(=C\c1ccc2c(c1)OCO2)C1Nc2cccc3cccc(c23)N1
InChIKey: WSYIBONNGXXSLW-JLHYYAGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.39, ALogP 4.84, HBA 4, HBD 2, PSA 42.52, QED 0.71
Compound (SMILES): COc1ccccc1-c1ccc(SCC(=O)Nc2cc(C)on2)nn1
InChIKey: HHKROKNZHKJONM-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 356.41, ALogP 3.18, HBA 7, HBD 1, PSA 90.14, QED 0.68
Compound (SMILES): CN(CC(=O)NCCC1=CCCCC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: GIEGYXKSDMKHTJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.52, ALogP 2.2, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)cc1
InChIKey: NDWXXZUPMFDNJS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.42, ALogP 3.05, HBA 7, HBD 1, PSA 74.09, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)N(C)C2CCCCC2)cc1
InChIKey: CIXSKTPOJQKKTM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.4, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCc1cccc(C)c1Nc1c(-c2ccsc2)nc2ncccn12
InChIKey: FWKZAYCBLMBJKH-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 334.45, ALogP 5.07, HBA 5, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1[S+]2[O-]
InChIKey: MGLSEQWKTQIQFF-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 528.56, ALogP 4.81, HBA 5, HBD 1, PSA 90.93, QED 0.38
Compound (SMILES): N#Cc1ccccc1OCC(=O)NC(N)=O
InChIKey: IXUZIXQYCMIJEQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 219.2, ALogP 0.13, HBA 4, HBD 2, PSA 105.21, QED 0.75
Compound (SMILES): Cc1scc(CN2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: PAQFEHWKTBIHQI-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 304.43, ALogP 3.83, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CCOc2c(C)cccc2C)cc1
InChIKey: UMUXMACVVHMPIE-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 400.48, ALogP 4.77, HBA 5, HBD 0, PSA 53.35, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OCc3cccc(C)c3)cc2)cc1
InChIKey: GHSIOVGSJZLZID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.5, ALogP 4.71, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QVOVORVZKPAWPI-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 423.49, ALogP 5.08, HBA 6, HBD 1, PSA 81.7, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccccc1
InChIKey: XRYPMVLEDGPSQH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.55, ALogP 4.82, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1
InChIKey: RVVZAYATHIMWHH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.51, ALogP 2.83, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): Cc1ccc(C)c(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1
InChIKey: JDWVQLOPTIJBCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.52, ALogP 6.85, HBA 4, HBD 2, PSA 62.24, QED 0.16
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccc(Br)o2)nc2ccc(Cl)cn12
InChIKey: NVAITLBPCJVURJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.68, ALogP 6.06, HBA 4, HBD 1, PSA 42.47, QED 0.45
Compound (SMILES): O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: HJUQDFFXJYJXLH-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 461.93, ALogP 2.36, HBA 6, HBD 1, PSA 105.14, QED 0.52
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3ccccc3Cl)ccc21
InChIKey: HFHCMXRFTLAHLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.98, ALogP 2.99, HBA 6, HBD 2, PSA 110.41, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Cn2c(C)cc3ccccc3c2=O)c(OC)c1
InChIKey: KCMMUHWEAGPZIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.39, ALogP 2.97, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)Cc2ccc(Cl)cc2)C1
InChIKey: ITFUOMXNMZIMKZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.82, ALogP 2.93, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc2c(cc1O)C(SC)=NC(C)(C)C2
InChIKey: CMIWOVFMNRJPIS-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 251.35, ALogP 2.85, HBA 4, HBD 1, PSA 41.82, QED 0.83
Compound (SMILES): COc1cccc2cc(-c3cc(=O)oc4ccc(O)cc34)oc12
InChIKey: WBQSJHIMMDIZDF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 43140 nM (pChEMBL 4.369999885559082)
Descriptors: MW 308.29, ALogP 3.92, HBA 5, HBD 1, PSA 72.81, QED 0.57
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: KIZORUVKWOWXMR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 422.44, ALogP 5.67, HBA 5, HBD 1, PSA 73.59, QED 0.41
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1.Cl
InChIKey: JQXPQVPWWMGXEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.54, ALogP 3.19, HBA 6, HBD 0, PSA 73.82, QED 0.53
Compound (SMILES): COc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)c(OC)c1
InChIKey: VKIAKAYWKAERMA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.33, ALogP 3.1, HBA 6, HBD 1, PSA 83.09, QED 0.71
Compound (SMILES): CSC1=NCCN1C(=O)c1ccc(C)cc1
InChIKey: FAYQGQOBPLHXBW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 234.32, ALogP 2.17, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): CC(C)CN=C(NS(=O)(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: QMDPADVJWPRWCK-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 = 7412 nM (pChEMBL 5.130000114440918)
Descriptors: MW 357.69, ALogP 3.39, HBA 3, HBD 1, PSA 58.53, QED 0.51
Compound (SMILES): CCCOc1cccc(C(=O)O)c1
InChIKey: ZMXUPQVAIFGMPS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 180.2, ALogP 2.17, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(NCc2ccccc2Cl)cc1
InChIKey: VXRROBCBHWAZEM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.74, ALogP 3.58, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1ccccc1CC(=O)N(CCN(C)C)CC1CCCN(Cc2ccccc2F)C1
InChIKey: YJUVHWDWVOGHQW-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 425.59, ALogP 3.98, HBA 3, HBD 0, PSA 26.79, QED 0.61
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CCCc2cn(C)c3ccccc23)c1
InChIKey: DKFFFCOFRSKVFX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 3.83, HBA 4, HBD 1, PSA 52.49, QED 0.66
Compound (SMILES): Cc1ncoc1C(=O)N1CCCC(C(=O)c2cccc(OC(C)C)c2)C1
InChIKey: JLNCESDAKWBJTL-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 356.42, ALogP 3.51, HBA 5, HBD 0, PSA 72.64, QED 0.77