lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(=O)c1ccccc1NC(=O)c1ccco1)C(=O)NNC(=O)c1ccc(OC)cc1
InChIKey: LOBDOQXYKAHAON-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.48, ALogP 2.51, HBA 6, HBD 4, PSA 138.77, QED 0.38
Compound (SMILES): CCOc1ccc(N(CC(=O)NCCOc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1
InChIKey: RCDKIXAUGHGYSP-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 484.57, ALogP 3.48, HBA 6, HBD 1, PSA 94.17, QED 0.4
Compound (SMILES): O=C(CSc1ncccn1)NCc1ccccc1Cl
InChIKey: NIFHXNDZTAHTEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.78, ALogP 2.54, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C1CCS(=O)(=O)C1
InChIKey: JZCFDGJWKIIXAZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 2.82, HBA 7, HBD 0, PSA 89.34, QED 0.41
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccccc1F
InChIKey: XROKJNKCNMXYRO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 384.41, ALogP 3.89, HBA 5, HBD 1, PSA 82.48, QED 0.81
Compound (SMILES): C=C(C)CSc1nnc2n(N)c(=O)c3ccccc3n12
InChIKey: HGTYRYJJIMPBLN-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 287.35, ALogP 1.43, HBA 7, HBD 1, PSA 78.21, QED 0.45
Compound (SMILES): CCn1c(COc2ccccc2)nnc1SCC(=O)NC1CC1
InChIKey: KCGIZLIGQBOMNM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 332.43, ALogP 2.25, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: AFOIOEPUKBDDFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.37, ALogP 2.56, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COC(=O)C1=NNC2(c3ccc(C)cc3)C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIKey: SQVCRPCYVJYJJI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.43, ALogP 2.13, HBA 6, HBD 1, PSA 88.07, QED 0.64
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2C)c1
InChIKey: SQNKPXUKOZCSBM-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 317.78, ALogP 4.25, HBA 2, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)c(OC)c2)cc1
InChIKey: PTLBCWVKKBWJRL-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 360.37, ALogP 1.95, HBA 7, HBD 1, PSA 101.6, QED 0.33
Compound (SMILES): NC(=O)CSc1nnc(-c2ccco2)n1N
InChIKey: RJRPIGYBLCUDEZ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 239.26, ALogP -0.17, HBA 7, HBD 2, PSA 112.96, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(C)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3
InChIKey: NNCCEFCGRPXGCY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.55, ALogP 3.7, HBA 7, HBD 1, PSA 86.11, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc(-c3nnc(-c4cc(OC)ccc4OC)o3)cc2)cc1
InChIKey: RAHPVBUEPPVRKE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.42, ALogP 5.1, HBA 6, HBD 0, PSA 66.61, QED 0.46
Compound (SMILES): Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1
InChIKey: DAYHQPPTGMEUTM-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 260.15, ALogP 3.02, HBA 4, HBD 1, PSA 51.8, QED 0.9
Compound (SMILES): CCOc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1OCC
InChIKey: XPBJGEREBJIIRG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.46, ALogP 3.7, HBA 5, HBD 0, PSA 57.23, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2ccccc2N2CCOCC2)cc1
InChIKey: DLPKHTALLNHKNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.63, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)cc1OC
InChIKey: KDHMIHALWSSLPX-BOPFTXTBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.41, ALogP 4.04, HBA 6, HBD 1, PSA 76.07, QED 0.8
Compound (SMILES): O=C(COc1ncnc2sccc12)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ODEJGWJHDSKAHS-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 452.95, ALogP 2.26, HBA 7, HBD 0, PSA 92.7, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1Cl)OCC(=O)N1CCCCC1
InChIKey: GDJPOYOBTYWZNH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 330.21, ALogP 3.09, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CSc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1
InChIKey: KKKJZMRUTRKDTF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 336.44, ALogP 2.33, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): Cc1noc(C)c1COC(=O)Cn1c(C)nc2ccccc21
InChIKey: WCLUAFXHRIHXSN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.33, ALogP 2.69, HBA 6, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1cnccn1
InChIKey: ATBRXCQONBPYAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.39, ALogP 2.7, HBA 4, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: PVTLNMJKLCIZBJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.44, ALogP 3.1, HBA 5, HBD 2, PSA 66.37, QED 0.57
Compound (SMILES): CC1C2=C(O)CC(C)(C)CC2=NC2=C1C(=O)CC(C)(C)C2
InChIKey: RKNBNQSHRDRXHV-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 287.4, ALogP 4.35, HBA 3, HBD 1, PSA 49.66, QED 0.72
Compound (SMILES): CCc1ccc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: VHENKHGCMZBUOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.45, ALogP 3.18, HBA 4, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CCc1nc2sc3c(=O)n(N)cnc3c2c2c1COC(C)(C)C2
InChIKey: RGPJQSRBQZZDQV-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 330.41, ALogP 2.13, HBA 7, HBD 1, PSA 83.03, QED 0.69
Compound (SMILES): COc1ccccc1NC(C#N)c1ccccc1OCc1ccccc1
InChIKey: KYFXPHPBTUJULU-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 344.41, ALogP 4.95, HBA 4, HBD 1, PSA 54.28, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CC1SC(NN=C2CCCCCC2)=NC1=O
InChIKey: WOJPMEDNVCPNMW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.94, ALogP 3.98, HBA 6, HBD 2, PSA 92.15, QED 0.55
Compound (SMILES): O=C1N=C(Nc2cccnc2)S/C1=C/c1ccc(F)cc1
InChIKey: CXEUKWTXRPMIDS-MDWZMJQESA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 18381 nM (pChEMBL 4.739999771118164)
Descriptors: MW 299.33, ALogP 3.3, HBA 4, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC4(CCCc5sccc54)C3=O)c2C)cc1
InChIKey: BOOAAVBIPNGXKJ-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 463.56, ALogP 4.13, HBA 6, HBD 1, PSA 80.64, QED 0.46
Compound (SMILES): CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
InChIKey: NIMLQBUJDJZYEJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.29, ALogP 2.24, HBA 4, HBD 0, PSA 58.86, QED 0.54
Compound (SMILES): CC1CCC2(CC1)NC(=O)N(CC(=O)c1cccn1C)C2=O
InChIKey: DGGONOQDAYYNTM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.36, ALogP 1.71, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): COc1cccc(C2CC(c3ccccc3OC)n3ncnc3N2)c1
InChIKey: YDYUEYHPBZGLCE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.4, ALogP 3.44, HBA 6, HBD 1, PSA 61.2, QED 0.79
Compound (SMILES): CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: QVBKSEMIIKEWNZ-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 481.55, ALogP 2.45, HBA 6, HBD 2, PSA 124.89, QED 0.32
Compound (SMILES): Cc1ccc2c(N)c(C)ccc2c1
InChIKey: QZTOWNGXBZSHHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 171.24, ALogP 3.04, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CC1CCN(c2nnc(N3CCC(C)CC3)c3ccccc23)CC1
InChIKey: PKNUEDARTUTGLI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.47, ALogP 4.1, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): COc1cc(/C=C\C(=O)NCc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC
InChIKey: AKFCFHULPSXOJR-VURMDHGXSA-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 380.44, ALogP 3.83, HBA 4, HBD 2, PSA 72.58, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cc3c(s2)CCCC3)cc1
InChIKey: MGUJPNBADSXKKA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.38, ALogP 4.19, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)ONc2ccc(N=NC(=O)c3ccccc3O)cc2)cc1
InChIKey: DODHZFAYTKKOSI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 375.38, ALogP 4.81, HBA 6, HBD 2, PSA 100.35, QED 0.49
Compound (SMILES): O=C(COc1ccc(F)cc1F)NNC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: MNPZTUSJDVMHBE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.28, ALogP 2.1, HBA 5, HBD 3, PSA 122.6, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2ccc3[nH]c(O)nc3c2)c2ccccc2)cc1
InChIKey: UEKVIJSTUYQKSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.47, ALogP 3.63, HBA 5, HBD 3, PSA 107.44, QED 0.36
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)N(C(C)=O)CCO2
InChIKey: KELXIWZEFLIHDS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 360.44, ALogP 2.65, HBA 4, HBD 0, PSA 66.92, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1
InChIKey: CAQLBZIBOZJQKO-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 373.47, ALogP 3.46, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): O=C(NC(NC(S)=Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: DUZVCSGZLCPXQU-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 446.74, ALogP 4.02, HBA 3, HBD 4, PSA 90.79, QED 0.18
Compound (SMILES): COc1ccccc1N1CC(=O)C(c2nc3ccccc3s2)=C1N
InChIKey: ANJZBDNILKRHEF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.4, ALogP 3.02, HBA 6, HBD 1, PSA 68.45, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2ccccn2)o1
InChIKey: AMYCUULIFKFHFO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.31, ALogP 2.7, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2nccs2)s1
InChIKey: LJHKKHFSZGKOKA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.31, ALogP 2.77, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1ccc(Nc2nc3cc(C)ccc3cc2C#N)cc1
InChIKey: GJZVMGGKRBPZKA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): CN(Cc1cccnc1)Cc1cn(C)nc1-c1cccc(Cl)c1
InChIKey: UWVWCILBSUBAHT-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 326.83, ALogP 3.77, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): COC(=O)c1cccc(NC(S)=NCc2ccc(F)cc2)c1
InChIKey: JZYVDTRRDCJWQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.37, ALogP 3.51, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Cl
InChIKey: OEEQSSXQNZFHJE-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 306.77, ALogP 3.88, HBA 3, HBD 2, PSA 42.52, QED 0.82
Compound (SMILES): COC(=O)c1cc(C#N)c(Oc2ccccc2OC)nc1C
InChIKey: IILXTXAOCSYJQE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.3, ALogP 2.85, HBA 6, HBD 0, PSA 81.44, QED 0.81
Compound (SMILES): Cc1ccccc1Cn1c(C)nc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: VURZOXMVOWGWPH-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 309.32, ALogP 2.97, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1nnc(-c2ccccc2)o1
InChIKey: QSBANWNSFUIUQD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 2.75, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): CC(C)OC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIKey: BYKXWPDATNWAKX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.22, ALogP 4.09, HBA 6, HBD 0, PSA 65.22, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)N1CCc2ccccc2C1
InChIKey: KQVYOWQPOHUWMC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.33, ALogP 0.85, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CCCSc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C
InChIKey: PVOVIWVQLRMNBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.49, ALogP 4.34, HBA 4, HBD 0, PSA 47.03, QED 0.76
Compound (SMILES): CCOC(=O)C1=NOC2C3CC(C12)C1C(=O)N(CCc2ccc(OC)c(OC)c2)C(=O)C31
InChIKey: DWNHDAZTKYKHER-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.47, ALogP 1.43, HBA 8, HBD 0, PSA 103.73, QED 0.46
Compound (SMILES): COCC(=O)n1nc(-c2ccccc2)nc1NCc1cccs1
InChIKey: VOYHACIICNBFFJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.4, ALogP 2.91, HBA 7, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): C=CCNC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LQQUWUDOFMCEEP-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 276.72, ALogP 1.78, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1
InChIKey: JQBIZXBPTYSEIC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.52, ALogP 1.14, HBA 5, HBD 2, PSA 112.81, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(OCC(=O)c2ccc(C)cc2C)cc1
InChIKey: RHDUOEUSESNFPH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.35, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ZBCOZCVPNSNSKF-CMDGGOBGSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 25236.6 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 3.5, HBA 4, HBD 0, PSA 69.44, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(N(CC)CC)cc4C)c3C2=O)CC1
InChIKey: WBCDIQPHUFOQMX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 492.62, ALogP 4.67, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: OGXHGKWODOUXIS-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 471.03, ALogP 4.36, HBA 5, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccccc1
InChIKey: VFUQGGUQKRPUGM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 307.35, ALogP 2.47, HBA 2, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): O=C(Oc1cccc(C(=S)N2CCOCC2)c1)c1cccc(Cl)c1
InChIKey: AYQILLBKDBRLQG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.85, ALogP 3.57, HBA 4, HBD 0, PSA 38.77, QED 0.47
Compound (SMILES): Cc1cc(Br)ccc1OCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: XZLGIWGWCZDSIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.23, ALogP 3.93, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)c2oc3ccccc3c2C)CC1
InChIKey: MALGIWNOYMDAKR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.33, ALogP 2.05, HBA 3, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): CC(Cc1cccnc1)NC(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: OKDOSYOFVVETON-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 389.81, ALogP 3.8, HBA 5, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1C
InChIKey: YUHCWAZJAFSABU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.37, ALogP 2.85, HBA 6, HBD 2, PSA 131.4, QED 0.35
Compound (SMILES): COc1ccccc1CNC(=O)c1ccccc1N
InChIKey: BNNORHPAWLVESS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.31, ALogP 2.21, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(Sc1nncn1C)C(=O)Nc1nnc(C(C)C)s1
InChIKey: RNHCUNDPAPCOCA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.42, ALogP 1.91, HBA 8, HBD 1, PSA 85.59, QED 0.85
Compound (SMILES): COc1ccc(OC)c(Nc2nc3ccc(C)cc3n3cnnc23)c1
InChIKey: KHGNZYUZJJSMQJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.37, ALogP 3.35, HBA 7, HBD 1, PSA 73.57, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CSc2nccn2C)C1
InChIKey: XXWJYGRUVIFAMY-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 311.41, ALogP 1.31, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1
InChIKey: QMLBYQMHNYDPLK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 536.12, ALogP 5.73, HBA 10, HBD 1, PSA 91.16, QED 0.18
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)C3CC3)CC2)c1
InChIKey: GVXOBZJJMFNCTK-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 275.35, ALogP 1.92, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CCOc1ccc(-n2c(SC)nc3c(c2=O)SCC3)cc1
InChIKey: ZSDOSLJMULJQEE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.44, ALogP 3, HBA 6, HBD 0, PSA 44.12, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)cc1)c1cc(Br)ccc1Cl
InChIKey: RIKOXENSRJNRSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.69, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COc1ccccc1-c1nnc(NC(=O)c2ccccc2F)o1
InChIKey: XCYGLGUUKXHSIE-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 313.29, ALogP 3.14, HBA 5, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NC(C)C)cc(OC)c1OC
InChIKey: AZGGVEGFTYJWDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.38, ALogP 1.36, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): COc1ccc(Nc2nc(C)cc(C)c2C#N)cc1OC
InChIKey: HRLQIKMLVSBDJE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.33, ALogP 3.33, HBA 5, HBD 1, PSA 67.17, QED 0.93
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(-c3ccncc3)o2)c1
InChIKey: FZNDNETZKHRPRS-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 280.29, ALogP 2.69, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): Cc1c(C(=O)NC(=S)NCc2cccnc2)oc2ccccc12
InChIKey: KKMANWIRZZRUQF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 2.94, HBA 4, HBD 2, PSA 67.16, QED 0.72
Compound (SMILES): COC(=O)c1c(C(=O)OC)c2ccncn2c1Cl
InChIKey: FLMTXPBFLNDTPJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.66, ALogP 1.56, HBA 6, HBD 0, PSA 69.9, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(N(C)S(C)(=O)=O)c3)ccc2C)c1
InChIKey: DWRALXODUVVCMW-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 501.63, ALogP 4.06, HBA 5, HBD 2, PSA 112.65, QED 0.51
Compound (SMILES): COc1ccc(CCC(C)NC2C3CC4CC(C3)CC2C4)cc1
InChIKey: WAVQNOTWADWNLX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.49, ALogP 4.43, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: KRBQANBJGRNXNC-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 357.46, ALogP 3.57, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): COc1ccc(N=Nc2cnc(C)nc2-c2ccccc2)cc1
InChIKey: YOLUOOUPJSQVGB-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 304.35, ALogP 4.88, HBA 5, HBD 0, PSA 59.73, QED 0.65