lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1S(=O)(=O)Cc1ccccc1
InChIKey: KBFRYZAVSLGLKQ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 347.31, ALogP 2.35, HBA 7, HBD 0, PSA 144.21, QED 0.6
Compound (SMILES): CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
InChIKey: TUEWQXNXQFRUTK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.44, ALogP -2.5, HBA 10, HBD 5, PSA 195.53, QED 0.29
Compound (SMILES): COc1cccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c12
InChIKey: AAEYKBMFOXEUJY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1
InChIKey: XZFAEKDEAQZKCN-NSHDSACASA-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 320.32, ALogP 4.46, HBA 3, HBD 2, PSA 12.03, QED 0.61
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCOCC1
InChIKey: KMIPWJVRZJVEDC-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 380.49, ALogP 2.92, HBA 7, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(C)(=O)=O)c1C
InChIKey: ALTVJKJFTGQOFY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.48, ALogP 2.78, HBA 4, HBD 2, PSA 92.34, QED 0.85
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)N1CCCC1
InChIKey: RPETYQGPPJYDRD-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 370.43, ALogP 2.91, HBA 7, HBD 0, PSA 81.35, QED 0.62
Compound (SMILES): CN1CCN(C2(CNC(=O)c3ccc([N+](=O)[O-])cc3)CCCCC2)CC1
InChIKey: CZISWAXVKJTPDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.46, ALogP 2.27, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C
InChIKey: ZBDOGPVNOUJXPV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.43, ALogP 2.99, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCN1CCN(C(=O)c2ccc3c(=O)n(CCc4ccccc4)c(=O)[nH]c3c2)CC1
InChIKey: HBTZAEPVILFNOY-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 406.49, ALogP 1.71, HBA 5, HBD 1, PSA 78.41, QED 0.7
Compound (SMILES): O=C1CC(Nc2ccccc2)C(=O)N1c1ccc(N2CCOCC2)cc1
InChIKey: DTCBCHVQCKOSRL-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 351.41, ALogP 2.27, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CC(=O)OCCCN1C(=O)c2ccc(Br)cc2C1=O
InChIKey: DOGZECMPSOWECG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.15, ALogP 2, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): CCCCn1cnc2c3ccccc3nc-2c1O
InChIKey: KNGNWLGPCIAAMM-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 241.29, ALogP 3.04, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1ccccc1OC2)c1cc(OC)ccc1OC
InChIKey: BZGZWERKDCEUFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.48, ALogP 4.99, HBA 5, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CC(C)(O)c1ccccc1CC[C@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: UCHDWCPVSPXUMX-OYLFJNDKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 54053.7 nM (pChEMBL 4.269999980926514)
Descriptors: MW 586.2, ALogP 8.95, HBA 4, HBD 2, PSA 70.42, QED 0.17
Compound (SMILES): CCC1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C3CC3)c2C)C1=O
InChIKey: KIJSTBRALFURFG-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 397.45, ALogP 3.62, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(=O)c(/C=C3\NC(=S)NC3=O)coc2c1
InChIKey: IEPWWXLQPUVRHV-YHYXMXQVSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.34, ALogP 1.76, HBA 4, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1NC(=O)c1nsc2ccccc12
InChIKey: XMLNDCZURFXIJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 474.56, ALogP 4.96, HBA 5, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): NC(=O)c1csc(-c2ccc(CO)o2)n1
InChIKey: OQCLZQWTNBBAKN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 224.24, ALogP 0.99, HBA 5, HBD 2, PSA 89.35, QED 0.81
Compound (SMILES): Cc1ccc(OC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1
InChIKey: YHVVFYWJVRKVLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.42, ALogP 5.74, HBA 3, HBD 0, PSA 39.19, QED 0.35
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)cc(Br)c1O
InChIKey: DEUDULKTZVABMC-IZZDOVSWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.2, ALogP 1.93, HBA 5, HBD 1, PSA 82.79, QED 0.65
Compound (SMILES): Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C
InChIKey: PPQGZKJZVGIVMQ-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 424.48, ALogP 4.66, HBA 6, HBD 1, PSA 98.5, QED 0.47
Compound (SMILES): C=CC1=C2C=C(C3CC3)N(C3CCCC3)C=C2C(=O)C(C)(OC(=O)c2ccco2)C1=O
InChIKey: DAAAHJFVXZGNHS-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.48, ALogP 4.27, HBA 6, HBD 0, PSA 76.82, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)c(C)c1
InChIKey: FGSOLWCTKKALNW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.51, ALogP 2.94, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccccc3)C2=O)cc1
InChIKey: ZZXJDEDVXITWAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.44, ALogP 2.49, HBA 8, HBD 0, PSA 90.21, QED 0.59
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: AENXWVPAVOKAAI-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.46, ALogP 3.23, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc(Cl)cc2)n1O
InChIKey: OENFCAWDDXYZBR-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 351.59, ALogP 3.72, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): C=CCc1cc(Cl)ccc1OCCn1ccnc1.O=C(O)C(=O)O
InChIKey: ZCJVCLWYHQDCAQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.74, ALogP 3.34, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): Nc1c(-c2nc(-c3ccc(Cl)cc3)no2)nnn1-c1ccc(C(F)(F)F)c(Cl)c1
InChIKey: JPAHIDXXZLDBMW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.2, ALogP 4.89, HBA 7, HBD 1, PSA 95.65, QED 0.49
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIKey: JPSZJHMADYWQGS-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 450.59, ALogP 3.04, HBA 7, HBD 2, PSA 112.49, QED 0.47
Compound (SMILES): O=C(O)/C(=C\c1ccccc1OC(F)F)Sc1nnc(-c2ccc(F)cc2)o1
InChIKey: FLHLQFYUOHRPMW-NTEUORMPSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.36, ALogP 4.69, HBA 6, HBD 1, PSA 85.45, QED 0.45
Compound (SMILES): CC1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1
InChIKey: QYENKLPKAFDBDI-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.49, ALogP 3.42, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=c1c2ccccc2nc2n1C(CSCc1ccc(Cl)cc1)CS2
InChIKey: XXZNPEFTVPSLQG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.92, ALogP 4.63, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: HIABVJFJFMSISM-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 445.5, ALogP 1.67, HBA 6, HBD 2, PSA 114.04, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)OCC(=O)Nc2sccc2C(N)=O)cc1C
InChIKey: MVWQEDPUGDHBLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.41, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.73
Compound (SMILES): O=C(NC(=S)N1CCCC(C(F)(F)F)C1)c1ccc(F)cc1
InChIKey: ONCZANNOYOEJAZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 334.34, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(OCc1nc2ccccc2s1)c1cc2ccccc2oc1=O
InChIKey: QQMZGVMLKNOZHV-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 337.36, ALogP 3.76, HBA 6, HBD 0, PSA 69.4, QED 0.42
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)NCc3ccccc3C(F)(F)F)c2n1
InChIKey: NFEMHWGKIMYZJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 26190 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.31, ALogP 3.92, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCc1ccc(F)cc1
InChIKey: UFCGJFWKRVAAKF-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 408.48, ALogP 2.21, HBA 6, HBD 2, PSA 101.05, QED 0.56
Compound (SMILES): CCOC(=O)NC(c1ccc(C(C)C)cc1)C(Cl)(Cl)Cl
InChIKey: SAKQJXCZZBGWHS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.66, ALogP 4.97, HBA 2, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): NP(=O)(OCC(F)(F)F)Oc1cccc2ccccc12
InChIKey: ALSXCSXMEYZOQZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.19, ALogP 3.86, HBA 3, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccccc3)c2=O)cc1
InChIKey: SMEUEHWRXKXRGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 3.31, HBA 4, HBD 1, PSA 68.17, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3c(Cl)cnn3C)ccc12
InChIKey: WWIYJPWEEWMXRS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 317.73, ALogP 2.74, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3Cl)C(C(=O)NCC3CCCO3)c3ccco3)n2)cc1
InChIKey: JMMIRIMZJUGOEA-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 565.03, ALogP 3.66, HBA 9, HBD 1, PSA 124.61, QED 0.29
Compound (SMILES): COc1ccc(C(=O)COC(=O)COc2ccc(C)c(C)c2)cc1
InChIKey: WEQUTVSAIHXIJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.36, ALogP 3.12, HBA 5, HBD 0, PSA 61.83, QED 0.58
Compound (SMILES): COc1cccc(NC(N=C(S)Nc2ccc(C)cc2C)=Nc2nc(C)cc(C)n2)c1
InChIKey: JICIEZOPVZILIS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 434.57, ALogP 5.22, HBA 4, HBD 3, PSA 83.79, QED 0.3
Compound (SMILES): Cc1ccc2ccccc2c1COC(=O)c1nonc1N
InChIKey: XJYJNVYGQVMKDM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.29, ALogP 2.47, HBA 6, HBD 1, PSA 91.24, QED 0.74
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)cc1)Nc1ccccc1N1CCCCC1
InChIKey: UJWSGYIXKASEQW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.35, ALogP 4.2, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1OCCn1nc(C(=O)O)c2ccccc2c1=O
InChIKey: ZPPHJJQZMSDREH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.35, ALogP 2.38, HBA 6, HBD 1, PSA 98.49, QED 0.68
Compound (SMILES): CN1CCN(S(=O)(=O)CC2(C)C3CCC2(C)C(=O)C3Br)CC1
InChIKey: IPLUOSAUUKDXNT-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 393.35, ALogP 1.33, HBA 4, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(N4C(=O)C5C6C=CC(C6)C5C4=O)c3)CC2C)c1
InChIKey: RBVPZCUMZKCMTB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.56, ALogP 3.66, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CC(C)[C@H](N)c1nnc(SCC(=O)c2ccc(Cl)cc2)o1.Cl
InChIKey: HGLYQTJVCJOMSE-YDALLXLXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.82, ALogP 3.35, HBA 6, HBD 1, PSA 82.01, QED 0.65
Compound (SMILES): O=C(NNC1=NCCCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: FSAYOTRYZUAPRL-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 276.3, ALogP 1.8, HBA 5, HBD 2, PSA 96.63, QED 0.64
Compound (SMILES): Cc1cc2nnc(SCC(=O)N(C)C3CCS(=O)(=O)C3)n2c2ccccc12
InChIKey: JTJIYCUEECXILO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.52, ALogP 1.93, HBA 7, HBD 0, PSA 84.64, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: PSAXUMUZJDWYMN-SFHVURJKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.45, ALogP 4.4, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1
InChIKey: ZRQNNPOGMJTERC-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 307.74, ALogP 2.45, HBA 3, HBD 3, PSA 97.35, QED 0.79
Compound (SMILES): CCOc1ccccc1C1C2C(=O)N(c3ccccc3)C(=O)C2ON1c1ccccc1
InChIKey: HEPOAYPHPZOHIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.46, ALogP 4.14, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): COC(=O)c1cc(NC(=O)C2CC=CCC2C(=O)O)cc(C(=O)OC)c1
InChIKey: ZHGKNVQOCHEZKF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.35, ALogP 1.87, HBA 6, HBD 2, PSA 119, QED 0.61
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: HSBQDORLZAYCFS-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 315.37, ALogP 2.74, HBA 4, HBD 0, PSA 59.75, QED 0.82
Compound (SMILES): CCCNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: HOPYSJDZTGMLSN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.77, ALogP 3.08, HBA 4, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): CNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: YWMAXDMCZCOQKC-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2c1=O
InChIKey: XNNYRYGWYVTVFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 3.15, HBA 6, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F
InChIKey: RQAZZIPPPOTVFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.35, ALogP 5.35, HBA 3, HBD 2, PSA 71.34, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCCC3)c(C)o2)cc1
InChIKey: OCGTVCZKFFSZDJ-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 389.52, ALogP 2.42, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): CCC1CCCCN1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1
InChIKey: XLQFAQQLUIJNFN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.4, ALogP 2.99, HBA 4, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): O=C(NC1CCSC1=O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIKey: FSUUQRAPSUHLEA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 382.36, ALogP 3.65, HBA 5, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nnnc2-c2ccccc2)cc1
InChIKey: QYEKBWOTNYGGKS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.25, ALogP 2.24, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: HEYCRCGXZANZHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.51, ALogP 2.91, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccc2OC)c1C
InChIKey: MLTUKIOALZBBTM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 497.55, ALogP 2.34, HBA 8, HBD 2, PSA 121.4, QED 0.42
Compound (SMILES): COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1
InChIKey: SVOUKSCRRNDYMR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 439.33, ALogP 3.29, HBA 6, HBD 0, PSA 68.2, QED 0.52
Compound (SMILES): O=C(CN1C(=O)CN=C(c2ccccc2)c2ccccc21)NCc1ccco1
InChIKey: DHZTWEGJJVCVDR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 798.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.41, ALogP 2.78, HBA 4, HBD 1, PSA 74.91, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)c1
InChIKey: FLTWRWRVUAWUBO-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 447.54, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): CCCCN=C(S)NNC(=O)c1cc(C)on1
InChIKey: OZAOXMFUOQKQAI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 1.3, HBA 4, HBD 3, PSA 79.52, QED 0.25
Compound (SMILES): O=C1C2CCCN2C(c2cccnc2)N1c1nccs1
InChIKey: QSMKITWZKQJBGZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.36, ALogP 2.05, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: RFBBOBSBWFQMJH-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.41, ALogP 1.68, HBA 6, HBD 1, PSA 94.17, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)c1ccccc1S2
InChIKey: UBWCPAIGKBJGSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.91, ALogP 5.97, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12
InChIKey: WMFQGUBIGXNWCO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.43, ALogP 2.84, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C
InChIKey: OYXKZDGDAHUXHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.84, ALogP 4.84, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIKey: MTBZEEOTEBZMEL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.38, ALogP 2.63, HBA 5, HBD 1, PSA 101.78, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)cc1
InChIKey: USJDTLDNTAUNJL-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 544.63, ALogP 5.17, HBA 9, HBD 2, PSA 115.69, QED 0.19
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: XDPNBVPBVXOPDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.37, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NC(=O)c3ccco3)CC2)cc1
InChIKey: YALGGFXFIBVQKV-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 425.55, ALogP 4.03, HBA 6, HBD 1, PSA 57.95, QED 0.62
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(C2CCS(=O)(=O)C2)c1Cl
InChIKey: RMRAOGGOMCYUPH-SNAWJCMRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.4, ALogP 3.37, HBA 8, HBD 1, PSA 116.59, QED 0.44
Compound (SMILES): Cc1noc(C)c1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NRGNRZQQWXFLLV-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 323.37, ALogP 0.91, HBA 5, HBD 2, PSA 115.29, QED 0.85
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WXORXXBRAYWGEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.8, ALogP 4.19, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1cccc(C(=O)CSc2nnnn2C)c1
InChIKey: FNBYBHYGPUHWGT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.31, ALogP 1.19, HBA 7, HBD 0, PSA 69.9, QED 0.6
Compound (SMILES): Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2nc3c(cc12)CCCC3
InChIKey: IDNTXHAFCJOSPE-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 367.43, ALogP 3.69, HBA 7, HBD 1, PSA 107.83, QED 0.32
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCC(C)CC2)c(=O)n1Cc1ccco1
InChIKey: GFOFJHZSFKLAAP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.5, ALogP 4.32, HBA 5, HBD 1, PSA 58.61, QED 0.7