lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1C
InChIKey: SSXDVQORGRBXDM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 276.36, ALogP 2.18, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC
InChIKey: GYHLCEYEYHUNAR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.38, ALogP -0.35, HBA 10, HBD 1, PSA 131.85, QED 0.5
Compound (SMILES): O=C(C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1ccccc1)C2)c1ccc(Br)cc1.[Br-]
InChIKey: DXZUMBLTFOAMIF-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.45, ALogP 5.42, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1ccccc1OCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: YOQPNFAYDVSJIE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.3, ALogP 3.23, HBA 7, HBD 0, PSA 100.52, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C(=O)NC2CCCC2)c1C
InChIKey: MKPNQSWRHDQJSM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.56, ALogP 4.15, HBA 6, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CCc1ccccc1
InChIKey: MGNMFXYCTMKDGZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.4, ALogP 4.06, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1cc(OC)c(C(=O)NC2CCCCCC2)cc1OC
InChIKey: OBDMISDFLMVPNH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.39, ALogP 3.17, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1
InChIKey: BQSANNDUURUIHN-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 368.33, ALogP 3.93, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl
InChIKey: ITJIOYIWZIUCSN-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 350.25, ALogP 4.03, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CCN1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIKey: OHXGREQXNXAVHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.49, ALogP 0.79, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(NCCO)c(F)c(F)c12
InChIKey: RQSNRKFSTICTSR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.29, ALogP 3.52, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ZTZNPEAFKDHEEG-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.97, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1C
InChIKey: ZYLAYMKSXNQCIL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.53, ALogP 4.27, HBA 7, HBD 1, PSA 86.24, QED 0.43
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)N1CCCC1
InChIKey: CFMATYCXNSTUBF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.6, ALogP 3.1, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): O=C(O)c1cc(-c2ccc(O)cc2)n[nH]1
InChIKey: YAYDMJNTBGROTD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 204.19, ALogP 1.48, HBA 3, HBD 3, PSA 86.21, QED 0.69
Compound (SMILES): CC1CN(c2oc(COc3ccc(Cl)cc3Cl)nc2C#N)CC(C)O1
InChIKey: YYDPYCVTMNIQCM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.25, ALogP 4.05, HBA 6, HBD 0, PSA 71.52, QED 0.79
Compound (SMILES): CCN(CC)CCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(OC)c1OC)C(C#N)=C(N)O2
InChIKey: KOHCDDUZCGQUSV-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.58, ALogP 3.13, HBA 9, HBD 1, PSA 111.97, QED 0.55
Compound (SMILES): Nc1ncnc(NCc2ccc(F)cc2)c1[N+](=O)[O-]
InChIKey: UKYAYHWQKUXKOL-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 263.23, ALogP 1.72, HBA 6, HBD 2, PSA 106.97, QED 0.64
Compound (SMILES): CC(C)N(C(=O)CSc1nc(COc2ccccc2)nc2ccccc12)C(C)C
InChIKey: NNNYBKWFBWNLCS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.56, ALogP 4.95, HBA 5, HBD 0, PSA 55.32, QED 0.39
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C
InChIKey: HGIVTQHWIGAJIC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 4.02, HBA 7, HBD 1, PSA 91.81, QED 0.68
Compound (SMILES): C=CCNC(=O)C1CCC(C(=O)NCC=C)CC1
InChIKey: AEJQXXKRRSAFAC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.34, ALogP 1.4, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C)on2)cc(OCC)c1OCC
InChIKey: RXNSMXYTCHNIAP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.37, ALogP 3.43, HBA 6, HBD 1, PSA 82.82, QED 0.8
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cnc(Cl)c(Br)c1
InChIKey: ZPULEELXLKAJLW-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 355.64, ALogP 1.95, HBA 4, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): CC/C(NCc1ccco1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: BYCRLPYCYBBHKA-CCEZHUSRSA-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 373.8, ALogP 2.97, HBA 5, HBD 2, PSA 91.65, QED 0.62
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1
InChIKey: WYKRUWRRBUBZQT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.41, ALogP 2.87, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)NCc2cccnc2)S(C)(=O)=O)c1
InChIKey: ZIVXQTRBQOEZID-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.44, ALogP 1.18, HBA 6, HBD 1, PSA 97.83, QED 0.74
Compound (SMILES): Cn1c(CC2C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O
InChIKey: ARPYLDZNAMLANX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.23, ALogP 2.97, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CC(=O)c1c(N2CCCCC2)nc(=S)n(Cc2ccccc2)c1C
InChIKey: YXACLGLKHLBGDU-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 341.48, ALogP 4.16, HBA 5, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1
InChIKey: PLISQVZGUCUXSY-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 480.52, ALogP 5.12, HBA 7, HBD 0, PSA 84.84, QED 0.35
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O
InChIKey: FHKUJBMAPHJCOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 345.47, ALogP 2.96, HBA 5, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): CCC(C)(C)NC(=O)C(c1ccc(OC)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: KELGVILHUPBCEF-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 514.62, ALogP 3.76, HBA 7, HBD 2, PSA 123, QED 0.44
Compound (SMILES): Cc1cccnc1NC1(C(F)(F)F)N=C2SCCN2C1=O
InChIKey: WMVAZXKYNQWDAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.31, ALogP 2.01, HBA 5, HBD 1, PSA 57.59, QED 0.91
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)NCC2CCCO2)c(Cl)cc1Cl
InChIKey: QUZIUGKUMCICHA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.28, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(CSc1nnc(C2CCCCC2)o1)Nc1ccccc1Cl
InChIKey: GWOULEAFGGDFFZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 351.86, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: GWSMUQKDCIOYPE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.32, ALogP 3.33, HBA 5, HBD 1, PSA 98.54, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCCO1
InChIKey: WXTKVTFLJRWSHO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.45, ALogP 3.72, HBA 6, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CCCCN(C)C(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C
InChIKey: RFMQSIOCHPIWNG-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 394.49, ALogP 2.83, HBA 6, HBD 0, PSA 89.71, QED 0.65
Compound (SMILES): Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: NERVHJAUYJSQQN-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 287.27, ALogP 2.3, HBA 4, HBD 2, PSA 96.6, QED 0.84
Compound (SMILES): CCOC(=O)Cc1nn[nH]n1
InChIKey: NAOHMNNTUFFTBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 156.14, ALogP -0.69, HBA 5, HBD 1, PSA 80.76, QED 0.59
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2cccs2)cc1
InChIKey: JQWCAEYKTXUXNQ-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 417.56, ALogP 3.49, HBA 5, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCC3)c1C
InChIKey: ZYRFZUBWCGCWLO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.54, ALogP 3.52, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1F)NC1CC(=O)N(Cc2ccccc2)C1
InChIKey: GQXRIDDVDOROSM-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 345.35, ALogP 2.89, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: ZVLJOTMRVCAENI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.35, ALogP 3.83, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): CCNc1nc(NC(N)=S)nc(NC(C)(C)C)n1
InChIKey: DIEXXBJGMCOGBZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 269.38, ALogP 1.17, HBA 6, HBD 4, PSA 100.78, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccc(F)cc4)CC3)ccc12
InChIKey: JFIRXVDEZJPDCW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.46, ALogP 2.8, HBA 6, HBD 1, PSA 66.15, QED 0.63
Compound (SMILES): Cc1ccc2nsnc2c1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIKey: KHDOYHMYMFOYMM-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.42, ALogP 2.21, HBA 7, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): NC(=O)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIKey: LUZCXDCNZWGPBY-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 324.42, ALogP 2.96, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): O=C(CC1OC(=O)c2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: CBDDUJQUBAXIKQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.51, ALogP 3.49, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CC(=O)N1CCN(c2ccc(NCc3ccc(C)s3)cc2)CC1.Cl
InChIKey: WEBXUXIBBSKESV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 329.47, ALogP 3.34, HBA 4, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NNC(=O)c2ccc(F)cc2)c1
InChIKey: IFGSQALHRLUDQQ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.49, ALogP 1.75, HBA 5, HBD 2, PSA 98.82, QED 0.7
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: VPHLVPQYMNKATK-AATRIKPKSA-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 275.18, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cn1c(=O)cc(SCC(=O)N2CCCC2)c2ccc(Cl)cc21
InChIKey: SXTVEGBRIJLNPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.84, ALogP 2.91, HBA 4, HBD 0, PSA 42.31, QED 0.81
Compound (SMILES): O=C(COC(=O)COc1ccc2ccccc2c1)NCC(F)(F)F
InChIKey: SHRFOVIELZBEEO-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 341.29, ALogP 2.44, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2nc3ccccc3s2)cc1
InChIKey: QITNYOQXIQKFOG-XXZQUSDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.64, ALogP 5.86, HBA 7, HBD 2, PSA 106.62, QED 0.24
Compound (SMILES): Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F
InChIKey: AFRMIDLDUGFWJO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 304.19, ALogP 2.73, HBA 4, HBD 2, PSA 70.5, QED 0.66
Compound (SMILES): O=C(NC1=NCCS1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: GYBMORUHWLAKKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.38, ALogP 1.91, HBA 6, HBD 1, PSA 91.98, QED 0.85
Compound (SMILES): CCOC(=O)c1cccc(Nc2nc(C(=O)OCC)nc3ccccc23)c1
InChIKey: FOJITSJJQPIEQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 3.73, HBA 7, HBD 1, PSA 90.41, QED 0.67
Compound (SMILES): O=C(OCc1ccc(Cl)c(Cl)c1)c1ccc[nH]1
InChIKey: JFPBVSLZJMJFDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.12, ALogP 3.68, HBA 2, HBD 1, PSA 42.09, QED 0.86
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2CC
InChIKey: JPSGOYHWQWPHJH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.49, ALogP 3.82, HBA 5, HBD 0, PSA 65.37, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nn1c(-c2cccs2)nc2ccccc2c1=O
InChIKey: NFLVRUNQNUOOLN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.87, ALogP 4.17, HBA 6, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)c1cccc(COC(=O)c2cnccn2)c1
InChIKey: YDPIWDQHLATGBC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.33, ALogP 3.05, HBA 6, HBD 0, PSA 78.38, QED 0.53
Compound (SMILES): CCC(=O)N1CC2(c3ccccc3)CN(C(=O)CC)CC(c3ccccc3)(C1)C2=O
InChIKey: LZFGNPZCNNUMIZ-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 404.51, ALogP 2.94, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCCCCCOC(=O)Sc1nc2ccccc2o1
InChIKey: IRCNGYPTZXRGFC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 279.36, ALogP 4.64, HBA 5, HBD 0, PSA 52.33, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3[nH]c(C)c(C)c3c2)cc1
InChIKey: RTCIDPUDFMGFTN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 4.44, HBA 2, HBD 2, PSA 54.12, QED 0.75
Compound (SMILES): COC1CCCN(Cc2nc(Cc3ccccc3F)no2)C1
InChIKey: NYZBQWFTOYAVOE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 305.35, ALogP 2.41, HBA 5, HBD 0, PSA 51.39, QED 0.85
Compound (SMILES): CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: JCUVYPMQCJRBQM-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 389.43, ALogP 1.44, HBA 7, HBD 1, PSA 99.4, QED 0.67
Compound (SMILES): COCc1cc(O)nc(N=C(N)Nc2ccc(C)cc2)n1
InChIKey: TVVKLIKJOPJUQU-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 287.32, ALogP 1.7, HBA 5, HBD 3, PSA 105.65, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Cn1nc2n(C)c3ccccc3n2c(=O)c1=O
InChIKey: SIOPMTZBTJWSGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 407.39, ALogP 0.77, HBA 9, HBD 1, PSA 116.7, QED 0.39
Compound (SMILES): CC(=S)c1c(C)cc2cc(C)ccn12
InChIKey: FVRVPIZCEZYCIM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 203.31, ALogP 3.29, HBA 2, HBD 0, PSA 4.41, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc(O)c2ccccc2n1
InChIKey: ZKJYFBQKOMMDJF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.4, ALogP 2.85, HBA 7, HBD 2, PSA 101.41, QED 0.4
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIKey: CHCOHVFFIMFVOG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.53, ALogP 4.47, HBA 4, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCCCc1nc2sc3c(O)ncnc3c2c2c1CCCC2
InChIKey: OECIBPGDHJKIBN-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.43, ALogP 4.17, HBA 5, HBD 1, PSA 58.9, QED 0.79
Compound (SMILES): CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3ccc(CC)cc3)nc(C(N)=O)c21
InChIKey: GBTHAMJTRHAWEN-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 451.53, ALogP 2.99, HBA 8, HBD 1, PSA 122.1, QED 0.55
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(-n3cncn3)cc2)on1
InChIKey: ZUFNJOVMDFHZCE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 419.49, ALogP 3.96, HBA 7, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): CCCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2
InChIKey: LIBSQGIEGMKQQV-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 263.29, ALogP 2.4, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): C/C=C/c1ccc(OCCCCOc2ccccc2C(C)=O)c(OC)c1
InChIKey: DOQFEBXARDVOQO-RUDMXATFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.45, ALogP 5.17, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): Cc1ccc(-c2c(C(=O)N3CCN(c4cccc(C)c4C)CC3)oc(=O)c3ccccc23)cc1
InChIKey: IRKZFRLRANGDQQ-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 452.55, ALogP 5.35, HBA 4, HBD 0, PSA 53.76, QED 0.42
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1cccc(O)c1
InChIKey: XPXALAIYTFJSFZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.37, ALogP 2.97, HBA 7, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): COc1ccc(C(NC(C)=O)c2c(O)ccc3ccccc23)cc1OC
InChIKey: IIDLZHSTJAXEIU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.4, ALogP 3.79, HBA 4, HBD 2, PSA 67.79, QED 0.73
Compound (SMILES): NCCOc1cnn(-c2ccccc2Cl)c(=O)c1Cl
InChIKey: CSGORFBHMXOMDK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.15, ALogP 1.88, HBA 5, HBD 1, PSA 70.14, QED 0.94
Compound (SMILES): Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccco2)c(=O)c2sccc21
InChIKey: ZXJLPKUOLZHBNG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 494.57, ALogP 3.17, HBA 8, HBD 2, PSA 115.34, QED 0.37
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2F)cn1)c1ccco1
InChIKey: RLISDEHHUIKZDK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.3, ALogP 3.32, HBA 4, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1
InChIKey: SIRWCSKPXZZZGI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.41, ALogP 3.86, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): Cc1cc(C)c(N=C(S)NC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GMUWTCFDEBOQKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.82, ALogP 5.25, HBA 2, HBD 3, PSA 53.49, QED 0.2
Compound (SMILES): CCOc1ccccc1NC(=O)Cc1coc2ccc(C)cc12
InChIKey: FVNHDXYYMYFXRI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.37, ALogP 4.32, HBA 3, HBD 1, PSA 51.47, QED 0.76
Compound (SMILES): O=C(COC(=O)c1cccnc1Cl)Nc1ccccc1OC(F)F
InChIKey: IBBTYNHXUOOOFT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 356.71, ALogP 3.13, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): CCOC(=O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)OCC)CC1
InChIKey: JWPUUOWZAHPHQV-KQQUZDAGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.36, ALogP -0.1, HBA 6, HBD 0, PSA 93.22, QED 0.5
Compound (SMILES): COc1ccc(OCC(O)Cn2c(Nc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: IDCLPQOEBLOJGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 451.48, ALogP 1.63, HBA 10, HBD 2, PSA 112.54, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CSc2nccn2C2CCCC2)cc1Cl
InChIKey: ODHYLJUBFHMQIG-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 349.89, ALogP 4.69, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cc(C(=O)OC)c1
InChIKey: ZIEMIHCMJXSIOZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.37, ALogP 1.61, HBA 8, HBD 1, PSA 116.59, QED 0.65
Compound (SMILES): O=C(CSc1nccn1-c1ccc(F)cc1)NCc1ccc(F)cc1
InChIKey: GEXWBCJOQVJKLC-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 359.4, ALogP 3.56, HBA 4, HBD 1, PSA 46.92, QED 0.68