lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)NCCCN(CC(C)C)CC(C)C)cc21
InChIKey: NGHGBBXVLHAEQB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.68, ALogP 4.23, HBA 5, HBD 1, PSA 86.79, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIKey: SBUHIFVNJTZZLL-VOTSOKGWSA-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 317.33, ALogP 2.71, HBA 5, HBD 2, PSA 97.41, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)N2CCn3c2nc2ccccc23)cc1
InChIKey: DFTBODKHIZJKOZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 3.1, HBA 4, HBD 1, PSA 59.39, QED 0.79
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)c1
InChIKey: AFDDQBZWJWXTDK-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 397.48, ALogP 2.63, HBA 6, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): COc1cccc(OC)c1OCCCCc1c(C)n[nH]c1C.Cl
InChIKey: AYQXGARUEAAHCF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 304.39, ALogP 3.45, HBA 4, HBD 1, PSA 56.37, QED 0.76
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(Cc2nccn2CC)CC1
InChIKey: BCGMXKJUZYVGMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.54, ALogP 4.07, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): Cc1ccc(OCCOC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: XIPZSCZGRRSCQY-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 337.38, ALogP 4.19, HBA 5, HBD 0, PSA 61.56, QED 0.5
Compound (SMILES): CCCCC(CC(O)COCC(C)C)C(=O)NN=C(S)Nc1ccccc1
InChIKey: CJRFZUOUSOMGQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.57, ALogP 3.65, HBA 4, HBD 4, PSA 82.95, QED 0.19
Compound (SMILES): Cc1cc(C)n2ncc(C(=N)NOC(=O)Nc3ccccc3)c2n1
InChIKey: YAKVPJGJZAZLHW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 2.42, HBA 6, HBD 3, PSA 104.4, QED 0.38
Compound (SMILES): Cc1ccc(SCC(=O)NC(=O)NCCC(C)C)c(C)c1
InChIKey: FIPPASZBFJZGCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.45, ALogP 3.27, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)NCc2cccs2)s1
InChIKey: ULOICNLNTDHSOG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.38, ALogP 3.3, HBA 3, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(-c2csc(N(Cc3ccco3)C(=O)c3cccs3)n2)cc1
InChIKey: ZRJKIRKGYTZPKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 5.32, HBA 6, HBD 0, PSA 55.57, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1OC
InChIKey: NDVPDWNOBZMBJE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.45, ALogP 5.49, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sccc34)CC2)cc1
InChIKey: AJQCKNBBHOVJGO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.44, ALogP 4.15, HBA 4, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(Oc2ccccc2Cl)nc(-c2ccccn2)n1
InChIKey: KCIGSSKTLZLPQL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.72, ALogP 5, HBA 4, HBD 0, PSA 47.9, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N=C(N)N2CCCCC2)n1
InChIKey: QAVUEQKULBQSLB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 233.32, ALogP 1.53, HBA 3, HBD 1, PSA 67.4, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: LCYJFRUYZGIOQC-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 329.38, ALogP 2.09, HBA 5, HBD 2, PSA 83.96, QED 0.77
Compound (SMILES): CCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1
InChIKey: JYAAHDCVNAMQMG-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 307.34, ALogP 1.03, HBA 8, HBD 1, PSA 99, QED 0.82
Compound (SMILES): COc1cccc(Nc2nnc(SCC(=O)N(CC(C)C)CC(C)C)s2)c1
InChIKey: YUTOGEMDONFVDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.59, ALogP 4.52, HBA 7, HBD 1, PSA 67.35, QED 0.58
Compound (SMILES): COc1ccc2nc(SC)cc(C)c2c1
InChIKey: GYSLQENKUWHSLB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 219.31, ALogP 3.27, HBA 3, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)c2cc[n+]([O-])cc2)C1
InChIKey: ANWLPTSBRLNSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.42, ALogP 3.09, HBA 4, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): COc1ccc(C2C(CN3CCOCC3)C(=O)N2c2ccccc2)cc1
InChIKey: UFRUJQZNYIGQEW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 2.73, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): O=C1CC(C(=O)O)SC(NNC(=O)c2ccccc2)=N1
InChIKey: SDQMJKQUWPJOCW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 293.3, ALogP 0.39, HBA 5, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): COc1ccccc1N1C(=O)S/C(=C\c2ccc(C)s2)C1=O
InChIKey: CKTIARXUFCVGMF-ZROIWOOFSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 331.42, ALogP 4.31, HBA 5, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1cccc(OCCSc2cc(C)nc(N)n2)c1
InChIKey: VWPMREOEMAVBFE-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 275.38, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.52
Compound (SMILES): CC(C)NCCCOc1ccc(C(C)(C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: IXMCCXLTSCSUEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.47, ALogP 4.78, HBA 2, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: BGGRNDDHIWSZIJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.87, ALogP 2.73, HBA 3, HBD 1, PSA 52.65, QED 0.9
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(=O)c2ccccc2o1
InChIKey: MGTLWMRCTSTKET-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 311.31, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.81
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1cccc2c1C(=O)NC2=O
InChIKey: ICBGDABTHZCPDN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 301.26, ALogP -0.34, HBA 5, HBD 2, PSA 112.65, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1SCC1CSc2nc3ccccc3c(=O)n21)c1cccc(Cl)c1
InChIKey: OAQKFDYYLOSGLO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 480.01, ALogP 5.74, HBA 6, HBD 1, PSA 63.99, QED 0.29
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)o2)c1
InChIKey: TXIAXKJMKHVHHY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 3.82, HBA 6, HBD 0, PSA 68.46, QED 0.63
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cccs1
InChIKey: QTCSSQQPPVORLU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 444.46, ALogP 3.51, HBA 6, HBD 1, PSA 78.72, QED 0.44
Compound (SMILES): Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1CCN1CCOCC1
InChIKey: CIGBAUHSSFBIBU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 506.42, ALogP 3.64, HBA 8, HBD 1, PSA 103.34, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: GLCBMCHSTUOHKR-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 495.05, ALogP 3.14, HBA 6, HBD 1, PSA 82.19, QED 0.58
Compound (SMILES): Cc1ccc(C)c(N2N=C(C(=O)Nc3ccccc3N3CCCC3)CCC2=O)c1
InChIKey: JZDIUEPVEPRJOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.49, ALogP 4.03, HBA 4, HBD 1, PSA 65.01, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ncn2-c1ccccc1
InChIKey: VHNBWFBTATVTLH-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 274.28, ALogP 2.65, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): [O-][n+]1cccc2c(Br)cc(Br)c(O)c21
InChIKey: BRWYIVVRBSLDDK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.95, ALogP 2.7, HBA 2, HBD 1, PSA 47.17, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(C(=O)Nc3ccc(F)cc3)C2)cc1
InChIKey: FCDUSAAYUYBVER-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 355.41, ALogP 4.02, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=c1c2nnn(-c3ccccc3)c2ncn1C/C=C/c1ccccc1
InChIKey: BESVHONPPDCMCM-JXMROGBWSA-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 329.36, ALogP 2.69, HBA 6, HBD 0, PSA 65.6, QED 0.58
Compound (SMILES): Cc1ccccc1CSCCC(=O)NCCC1=CCCCC1
InChIKey: DSJRLLAGDPVISU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.5, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(CSc1nc(O)cc(NS(=O)(=O)c2ccccc2)n1)Nc1ccccc1Cl
InChIKey: NOANANWMKASVLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.93, ALogP 3.37, HBA 7, HBD 3, PSA 121.28, QED 0.37
Compound (SMILES): COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccco3)n2)cc1.Cl
InChIKey: IGQADNUQTYXBEI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 3.78, HBA 7, HBD 0, PSA 68.04, QED 0.55
Compound (SMILES): COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2F)c1C
InChIKey: WILOKGVUVZIMSF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 350.37, ALogP 3.19, HBA 5, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): COc1cc(/C=C2\NC(=S)N(C)C2=O)ccc1O
InChIKey: RYSHBQZAFOJVCW-YVMONPNESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.31, ALogP 1.09, HBA 4, HBD 2, PSA 61.8, QED 0.62
Compound (SMILES): COc1cc2c(C(=O)N3CCOCC3)c(CSc3ccccc3)n(C)c2cc1Br
InChIKey: BPSQXJXCENFVTC-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 475.41, ALogP 4.71, HBA 5, HBD 0, PSA 43.7, QED 0.5
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1C(=O)O
InChIKey: SIFVIHYDTVKSTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 328.35, ALogP 1.53, HBA 5, HBD 1, PSA 117.82, QED 0.66
Compound (SMILES): Nc1c(C(=O)O)sc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12
InChIKey: YPUZBSVKNQYCAP-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 364.4, ALogP 5.05, HBA 4, HBD 2, PSA 76.21, QED 0.53
Compound (SMILES): CCOc1ccc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2c1
InChIKey: YWXGZDZAWBREOQ-SOFGYWHQSA-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 327.77, ALogP 4.78, HBA 4, HBD 0, PSA 52.33, QED 0.38
Compound (SMILES): COc1ccc(OCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: YIWWUFILXSPOHM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.37, ALogP 1.96, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1F)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: DOIVSZNTJVFXKV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.52, ALogP 3.09, HBA 5, HBD 2, PSA 90.98, QED 0.73
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1ccc(C)cc1)oc1ccccc12
InChIKey: NHUFMLBHTYMPIW-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 346.39, ALogP 5.55, HBA 3, HBD 2, PSA 63.5, QED 0.51
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cccs1
InChIKey: IBTHNSTWRXPJGB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.28, ALogP 3.3, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)cc1
InChIKey: IPDVGFDTXMLSPV-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 404.49, ALogP 2.3, HBA 5, HBD 1, PSA 96.69, QED 0.68
Compound (SMILES): N=C(NOC(=O)C1CCCCC1)c1ccc(Br)cc1
InChIKey: GALDAVQKPRIRIY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.21, ALogP 3.4, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CC(C)n1c(N2CCN(CC(=O)NCc3cccs3)CC2)nc2ccccc21
InChIKey: YSDKJGQNTUWDKW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 397.55, ALogP 3.12, HBA 6, HBD 1, PSA 53.4, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: UUHNXOUEZWLGNL-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 368.78, ALogP 5.29, HBA 4, HBD 1, PSA 81.47, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1
InChIKey: TUKYWZJSGSADQY-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 = 1412537.5 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 460.53, ALogP 4.38, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)s1
InChIKey: WUEYWWVFLYZUQS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.97, ALogP 5.21, HBA 6, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): CN1CCc2[nH]c3ccc(C(=O)NN)cc3c2C1
InChIKey: GTIPOTZCGMMSEG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.3, ALogP 0.76, HBA 3, HBD 3, PSA 74.15, QED 0.39
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(N2CCOCC2)cc1
InChIKey: XGSFBQGCCOFUFP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 369.45, ALogP 3.4, HBA 6, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): Nn1c(Cc2ccccc2F)nnc1SCC(=O)N1CC(=O)Nc2ccccc21
InChIKey: XUKNNKKPMNKBIH-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.45, ALogP 1.8, HBA 7, HBD 2, PSA 106.14, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)s1
InChIKey: AHLLWLVQXYHYKH-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 307.42, ALogP 3.22, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CN(C)CCCN(C(=O)CCSc1ccccc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: LLHAZJSYRPYHIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 443.59, ALogP 4.49, HBA 7, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): Cn1c(-c2ccccc2)cc2ccccc21
InChIKey: SFWZZSXCWQTORH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 207.28, ALogP 3.85, HBA 1, HBD 0, PSA 4.93, QED 0.57
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(Nc3cccc(OC)c3)s2)o1
InChIKey: WSGINTNCWOZNNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 3.96, HBA 9, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(NC(=S)NCc1ccc(F)cc1)c1ccccc1
InChIKey: QGHCTEXADJZNBO-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 288.35, ALogP 2.63, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(CCn1cnc2ccccc2c1=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CJKKVDUUMRBKKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.44, ALogP 3.55, HBA 6, HBD 1, PSA 76.88, QED 0.58
Compound (SMILES): NC(=O)CCC(C(=O)O)N1C(=O)c2ccc(O)cc2C1=O
InChIKey: OMADFDXNAFQWOZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.25, ALogP -0.29, HBA 5, HBD 3, PSA 138, QED 0.64
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)s1
InChIKey: QMGHQNWGSDZGNC-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 538.46, ALogP 4.1, HBA 5, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): COc1ccccc1CCNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: VUQMVCGHSPHIFS-VAWYXSNFSA-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 392.5, ALogP 3.31, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)NCCc1ccc(Cl)cc1
InChIKey: OJNOXIIUKHKIES-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.87, ALogP 2.04, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CCOC(=O)CSC1=C(C#N)C(c2ccc(Cl)cc2)C(C(=O)OC)C(=O)N1
InChIKey: WPFJWYRKODWEQO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.86, ALogP 2.37, HBA 7, HBD 1, PSA 105.49, QED 0.57
Compound (SMILES): NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1
InChIKey: SUKPTNGJUYNFIG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.27, ALogP 2.92, HBA 3, HBD 2, PSA 85.33, QED 0.78
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2cccc(-n3cnnn3)c2)n1
InChIKey: JMWGMTCVVLATBC-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 361.37, ALogP 1.59, HBA 9, HBD 1, PSA 116.3, QED 0.57
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1OCC
InChIKey: KYMVDWMLEZRMEH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.37, ALogP 1.5, HBA 6, HBD 0, PSA 74.3, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c2nc3ccccc3n21
InChIKey: RULNNPFNXBXWCB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.54, ALogP 4.23, HBA 4, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: SGZKFXAESFDRKV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.41, ALogP 2.66, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1CCNc2ccccc2C1
InChIKey: BVENZEAGNIYZSY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.33, ALogP 2.85, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1cc(N=C(S)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl
InChIKey: PBEOUVYZLMDXFY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.71, ALogP 5.69, HBA 3, HBD 2, PSA 42.85, QED 0.4
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(OC)c1
InChIKey: QQRNWVHTGXOENQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.38, ALogP 3.52, HBA 5, HBD 0, PSA 57.53, QED 0.56
Compound (SMILES): Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: UNDHWDSSMRYLKP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.43, ALogP 2.2, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COCCNC(=O)C1CC2Cn3c(nc4ccccc43)C2N1C
InChIKey: GYPSXBRFVYNVTE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.39, ALogP 1.17, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CCc1cccc(NC(=O)CCCn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1
InChIKey: HAKCWJOAYKJSFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.52, ALogP 4.18, HBA 6, HBD 1, PSA 81.81, QED 0.48
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccc2O)CC1
InChIKey: DAMOVLLFLFVPGR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.42, ALogP 1.14, HBA 5, HBD 3, PSA 84.91, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccncc2)N=C2CCCCCN12
InChIKey: UJAVTMVZIUHYJF-BENRWUELSA-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 241.29, ALogP 2.24, HBA 3, HBD 0, PSA 45.56, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3nnc(O)c4ccccc34)sc2C)cc1
InChIKey: WLYWRIOHVNGMHG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 4.03, HBA 7, HBD 2, PSA 97.23, QED 0.54
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCCC(CO)C2)cc1
InChIKey: HMXVOMSRSHFEDJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.48, ALogP 3.43, HBA 2, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IEFVFKOHASQYES-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 378.84, ALogP 2.8, HBA 3, HBD 3, PSA 99.26, QED 0.61
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1
InChIKey: QIBPHRGTOOXQBA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.59, ALogP 2.68, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): CCOc1ccc2nc(SCC(=O)N3CCCCCC3)c(C#N)cc2c1
InChIKey: OMONPLZBCRLONR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.49, ALogP 4, HBA 5, HBD 0, PSA 66.22, QED 0.75
Compound (SMILES): O=C(NC(=S)Nc1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: ZXVDMWFGCWOTEP-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 296.36, ALogP 2.69, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)Nc3ccccc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIKey: YKUXZIIWJSABPN-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 473.49, ALogP 3.79, HBA 6, HBD 1, PSA 97.41, QED 0.52
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIKey: RHUWBINLYPJMNB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.39, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.91