lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(CNC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)OC
InChIKey: CGLIURJFSVXSJT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.4, ALogP 1.6, HBA 6, HBD 1, PSA 94.84, QED 0.72
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIKey: UHVJZLDUXJZFMZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 281838.3 nM (pChEMBL 3.549999952316284)
Descriptors: MW 440.73, ALogP 6.46, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O
InChIKey: HQWFHGUUFZEMAZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10863 nM (pChEMBL 4.964000225067139)
Descriptors: MW 310.44, ALogP 4.87, HBA 3, HBD 1, PSA 55.45, QED 0.59
Compound (SMILES): COc1ccc(C)cc1NC(=O)COc1cc(=O)n(C)c2ccccc12
InChIKey: LAVSTEYCEKOPKM-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.39, ALogP 2.87, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)N1CCCc3cccc2c31
InChIKey: ZLCKLSOUMGGZBK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 1.95, HBA 5, HBD 1, PSA 96.42, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)N(CCc2c[nH]c3ccccc23)C(=O)C1
InChIKey: AZBAZBKDJFRVRP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.34, ALogP 2.39, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIKey: CCGQYUKHBZDZEJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.55, ALogP 2.95, HBA 7, HBD 0, PSA 109, QED 0.21
Compound (SMILES): Cc1nc2scc(-c3ccc(C(C)C)cc3)c2c(=O)n1N
InChIKey: PLUVKHWPGYIJCZ-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 299.4, ALogP 3.27, HBA 5, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C(NCC1CCCO1)c1cc2c(s1)CS(=O)(=O)C2
InChIKey: RFOULFLTRLHQAV-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 301.39, ALogP 1.09, HBA 5, HBD 1, PSA 72.47, QED 0.91
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2c(c1)CCC2
InChIKey: FQDYPIVYGMFAGN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.32, ALogP 3.82, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: DPKSLIVWFKNAGL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 630.83, ALogP 5.55, HBA 8, HBD 1, PSA 92.17, QED 0.31
Compound (SMILES): Cc1cccc(CCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)c1
InChIKey: XLWZDHKNVBLDSD-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 399.94, ALogP 5.65, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): Cc1cc(C)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: ULOBBDPUQZSUTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 306.41, ALogP 2.89, HBA 4, HBD 0, PSA 43.16, QED 0.87
Compound (SMILES): Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1
InChIKey: ITNAPFRPMFFTNV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.35, ALogP 6.3, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCCCNC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: ZRYDZTLWQUNUOL-NTCAYCPXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.37, ALogP 2.88, HBA 5, HBD 2, PSA 114.48, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCn1c(=O)oc2ccccc21
InChIKey: CWJOMMVHITXDJI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.29, ALogP 1.89, HBA 5, HBD 0, PSA 72.52, QED 0.69
Compound (SMILES): CC1=NOC2(C1)N(C)c1ccccc1C2(C)C
InChIKey: GHTQMJHSIVKCMG-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 230.31, ALogP 2.91, HBA 3, HBD 0, PSA 24.83, QED 0.68
Compound (SMILES): COc1cccc(-c2nnc(SCc3ccccn3)n2C)c1
InChIKey: LWHUPCHJUZOGLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 312.4, ALogP 3.18, HBA 6, HBD 0, PSA 52.83, QED 0.68
Compound (SMILES): CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: TUZCTPIIVYQBIR-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 428.92, ALogP 3.21, HBA 5, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): C[C@@]1(C(NC(=O)Cc2ccc(C(F)(F)F)cc2)c2ccc(-c3ccccc3)cc2)C[C@H]1C1CCCCC1
InChIKey: VJSJOPMXDXYBCJ-GZVOXYEFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 505.62, ALogP 8.38, HBA 1, HBD 1, PSA 29.1, QED 0.34
Compound (SMILES): COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: DGTWSXWDJPTQCX-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 462.58, ALogP 4.49, HBA 8, HBD 1, PSA 86.86, QED 0.41
Compound (SMILES): COc1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: JDTRDLNGCQPLTM-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 287.36, ALogP 2.45, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1C
InChIKey: IHTIAVMXLQAPNF-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 468.6, ALogP 2.41, HBA 6, HBD 0, PSA 93.22, QED 0.65
Compound (SMILES): c1ccc2c(c1)ncn2-c1ccc(-c2ccnc(-c3ccncc3)n2)cc1
InChIKey: LZRPTEXKZHUVIC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen 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 349.4, ALogP 4.54, HBA 5, HBD 0, PSA 56.49, QED 0.48
Compound (SMILES): COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC(C)(C)C
InChIKey: QHFHKKFDQFBMPM-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 331.37, ALogP 3.1, HBA 5, HBD 1, PSA 77.77, QED 0.85
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)s1)NC1CCCCCC1
InChIKey: VVQDSOKOCUSLRW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.36, ALogP 3.51, HBA 4, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Cc1cc2c(=O)oc(-c3ccc(Br)cc3)nc2s1
InChIKey: WJMGQAOPSIONSR-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 322.18, ALogP 3.99, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1
InChIKey: QGTALEBYVBRVQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.76, ALogP 3.13, HBA 5, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NCCOc2cc(C)cc(C)c2)c1
InChIKey: LDAHLNAPROTDTG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.37, ALogP 3.12, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cc1ccccc1F
InChIKey: GPVUTIFCBHFHQK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.33, ALogP 3.48, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1
InChIKey: YXFOQVHWWKLSAF-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 358.66, ALogP 3.93, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc2n1
InChIKey: ICJZUJNDVYAWEM-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 381.4, ALogP 1.61, HBA 8, HBD 0, PSA 109.77, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ncn(-c3ccccc3)n2)c1
InChIKey: NACXUVGHBUAOIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 3.14, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): C=CCOc1ccc(CN(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1
InChIKey: FAMIJKFDQWZMOK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 471.6, ALogP 2.46, HBA 7, HBD 2, PSA 113.66, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H](C)NC(=O)c2ccccc2Cl)c1C
InChIKey: AQYALGZFMPWSHV-ZDUSSCGKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.88, ALogP 3.01, HBA 6, HBD 2, PSA 114.56, QED 0.49
Compound (SMILES): O=C(NNC(=O)C1CC1)c1cc2cc3ccccc3nc2s1
InChIKey: XNNZOOLCYBWFTC-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 311.37, ALogP 2.62, HBA 4, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): COc1ccc(OCC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(OC)cc5)sc4n3)CC2)cc1
InChIKey: LZEYLYHDGWTYJO-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 521.6, ALogP 2.56, HBA 10, HBD 0, PSA 98.5, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1)C1CC1
InChIKey: VCRJNSQZSKSUOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.73, ALogP 4.89, HBA 3, HBD 1, PSA 51.22, QED 0.85
Compound (SMILES): CCC(C)n1c(SC(C)C#N)nc2ccccc2c1=O
InChIKey: XQKDWOZTCSCTKC-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 287.39, ALogP 3.37, HBA 5, HBD 0, PSA 58.68, QED 0.64
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1
InChIKey: BEDMLICFPWAFKI-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 414.57, ALogP 4.49, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIKey: ABZJGVWYLDXNEY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.45, ALogP 3.47, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): O=C(O)C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIKey: HARVQWZXNSNBQV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 372.38, ALogP 4.66, HBA 4, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): COc1ccccc1CC(=N)NOC(=O)COc1ccc2ccccc2c1
InChIKey: OZSDAMINISVBDB-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. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.4, ALogP 3.49, HBA 5, HBD 2, PSA 80.64, QED 0.4
Compound (SMILES): CCOc1ccccc1NC(=O)C(Sc1nnc2ccccn12)c1ccccc1
InChIKey: PAOLWRPIESXPLA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.5, ALogP 4.6, HBA 6, HBD 1, PSA 68.52, QED 0.46
Compound (SMILES): O=C(NCCC1CC1(Cl)Cl)Nc1ccccc1
InChIKey: CYOADUWVWUWXDC-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 273.16, ALogP 3.39, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc1
InChIKey: UWRFDQOQDMRKCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.48, ALogP 3.68, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): Cc1occc1C(=O)Nc1cccc(C(=O)O)c1
InChIKey: ROJXTCDVXKNYKB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 245.23, ALogP 2.54, HBA 3, HBD 2, PSA 79.54, QED 0.87
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)oc2c1
InChIKey: OEXDDQSHGYFOCH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(NC(=O)Cn3cnnn3)sc2C)cc1
InChIKey: PQRZONQIULTWJL-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 330.37, ALogP 1.75, HBA 8, HBD 1, PSA 94.82, QED 0.77
Compound (SMILES): CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1
InChIKey: RMLYAKOYOPUMML-SDNWHVSQSA-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 272.33, ALogP 1.78, HBA 4, HBD 1, PSA 69.96, QED 0.67
Compound (SMILES): CC(C)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c1
InChIKey: RWYDHRZWMMQRHT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 4.02, HBA 5, HBD 2, PSA 97.39, QED 0.57
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cccnc2)c1
InChIKey: CKMRFLFXSRXSRM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.31, ALogP 3.12, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): CC1CN(C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)CC(C)O1
InChIKey: PKRLZVFHCMZUMS-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 386.4, ALogP 3.58, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2c1ccc(OC)cc1
InChIKey: BFHZJNOMNFDPOP-FCGDIQPGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.44, ALogP 1.83, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1(S(=O)(=O)c2ccccc2)CC1
InChIKey: ZHXMWFHIUGLFQH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.4, ALogP 2.04, HBA 5, HBD 1, PSA 81.7, QED 0.88
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3cccc(Cl)c3C)nc2n1
InChIKey: NJJUTTFYNHYXPW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.74, ALogP 3.58, HBA 5, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CCc1nn(CC(=O)NCCCN2CCN(C)CC2)c(=O)c2cc3sc(C)cc3n12
InChIKey: XMNPZENMHCJLLV-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 430.58, ALogP 1.34, HBA 8, HBD 1, PSA 74.88, QED 0.57
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)C1c1ccc(C(=O)OC)cc1
InChIKey: VDMNQJAEEJPTSQ-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 453.45, ALogP 2.47, HBA 8, HBD 1, PSA 111.6, QED 0.5
Compound (SMILES): COc1ccc(C2(C(=O)NCC3CCCO3)CCOCC2)cc1
InChIKey: BJONZHQKJMCVRF-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.4, ALogP 2.04, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): CCCCCCCCCCOCC(O)CN
InChIKey: GZIZSEZACLNKGZ-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 231.38, ALogP 2.46, HBA 3, HBD 2, PSA 55.48, QED 0.51
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1C
InChIKey: WLNYZYUCOPBPTK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 457.55, ALogP 2.26, HBA 7, HBD 0, PSA 92.83, QED 0.58
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(NC(=O)Cn2cccc([N+](=O)[O-])c2=O)CCCCC1
InChIKey: HJEFLOCIIYJQKB-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 426.47, ALogP 2.83, HBA 6, HBD 2, PSA 123.34, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: LTYCNNZCXWJVMO-RPWYXQPHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1
InChIKey: MXDRBJSWSOVZMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.34, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIKey: WXUJNGDXHICNJX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.3, ALogP 0.31, HBA 4, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)cc1
InChIKey: QBORGYCDTYSQCL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 457.51, ALogP 2.62, HBA 6, HBD 2, PSA 117.95, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)NCc2ccccn2)c(Br)c1
InChIKey: VEZCYEMCCGWUJM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.2, ALogP 2.85, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)nc1
InChIKey: FYJXIPHXFGFEGT-UHFFFAOYSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.21, ALogP 0.83, HBA 5, HBD 0, PSA 68.5, QED 0.53
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)N3CCCCC3)c(N)c12
InChIKey: FVNNYBWGXRDHNG-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 319.43, ALogP 2.96, HBA 5, HBD 1, PSA 68.45, QED 0.94
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIKey: NDINGFJZOCYOFC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.39, ALogP 3.43, HBA 4, HBD 2, PSA 103.78, QED 0.64
Compound (SMILES): CCN(CC)C(=O)NC1CC2CCCC(C1)N2Cc1ccccc1
InChIKey: VBNOHHLYJMSZEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.49, ALogP 3.62, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1cccc(C(CC(=O)N2CCCCC2)c2ccccc2)c1O
InChIKey: GVXZKBWYNJENTC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.44, ALogP 4.24, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CCN(Cc1ccncc1)C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: CDOBSJGYXLOJTD-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 393.53, ALogP 2.59, HBA 5, HBD 0, PSA 70.58, QED 0.76
Compound (SMILES): CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: WUUDVRRYARVIBD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3591 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.32, ALogP 3.47, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CSc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cn2)cc1
InChIKey: SXNHQIPFQGQCDN-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 432.48, ALogP 5.11, HBA 5, HBD 0, PSA 63.41, QED 0.42
Compound (SMILES): Cc1cccc2c1N(C(=O)c1ccco1)C(C)(C)c1ssc(=S)c1-2
InChIKey: XIMYFKZWRYQNAU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.52, ALogP 6, HBA 5, HBD 0, PSA 33.45, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: RFXBRMXLBRTUPN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.44, ALogP 3.92, HBA 5, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GSMJIXGYXGKFDC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 1.44, HBA 6, HBD 0, PSA 104.07, QED 0.31
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2cc3cc(C)ccc3nc2s1
InChIKey: DTSDYQOISQJXFL-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 362.45, ALogP 5.41, HBA 4, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC
InChIKey: BPOAKGZGRJKDBQ-GZTJUZNOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.5, ALogP 2.48, HBA 8, HBD 1, PSA 103.4, QED 0.27
Compound (SMILES): Cc1ccc(N(CC(O)CN2CCOCC2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: IPFYZWASKJIRKT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 440.57, ALogP 3.04, HBA 5, HBD 1, PSA 70.08, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCSC(=S)N1CCOCC1
InChIKey: GYGKIASSAZMTDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 336.44, ALogP 1.63, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WECDCLLZHYKYNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 4.27, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCCc1cc(O)nc(SCc2nc(-c3ccccc3F)no2)n1
InChIKey: NDEWDZAQTLPHQY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 3.62, HBA 7, HBD 1, PSA 84.93, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)sc(C)c1C
InChIKey: BXYKXZGBPSRLGF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.51, ALogP 2.94, HBA 9, HBD 1, PSA 98.48, QED 0.51
Compound (SMILES): N#CCC(=O)NCCCOC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: BTXZPTZKGVIEIA-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 330.17, ALogP 2.96, HBA 4, HBD 2, PSA 91.22, QED 0.78