lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3nc(Cc4ccncc4)c4ccccc4c3=O)CC2)c1C
InChIKey: ZOVSUAVLAHSZHG-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 467.57, ALogP 3.35, HBA 6, HBD 0, PSA 71.33, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIKey: GSLFEOPNVXJHNJ-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 390.87, ALogP 4.38, HBA 4, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1ccc(F)cc1)CC2
InChIKey: NHBIUSXQFCMSRS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.46, ALogP 4.42, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)COC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)n2)cc1
InChIKey: DZGXFHNFFKANKI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.59, ALogP 2.93, HBA 8, HBD 1, PSA 114.9, QED 0.5
Compound (SMILES): Clc1ccc(-c2cn3cc(Cl)ccc3n2)cc1
InChIKey: CFINUJBABHRHDT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67588 nM (pChEMBL 4.170000076293945)
Descriptors: MW 263.13, ALogP 4.31, HBA 2, HBD 0, PSA 17.3, QED 0.64
Compound (SMILES): O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccc(Br)cc1.[Br-]
InChIKey: AMAYCTZVXFVWJG-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.31, ALogP 4.6, HBA 3, HBD 0, PSA 26.1, QED 0.36
Compound (SMILES): CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
InChIKey: OPWCPOLKIVKSBG-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.35, ALogP 3.76, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)CC(=O)c2ccccc2)cc1
InChIKey: RFQXSRPFYWMUDV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 274.34, ALogP 2.65, HBA 3, HBD 0, PSA 51.21, QED 0.81
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(Cl)s3)o2)c1
InChIKey: REGPSZUCRKHKSZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.77, ALogP 3.71, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: FEVGDRNPJFQXOM-QPEQYQDCSA-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 428.94, ALogP 1.97, HBA 6, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2Cc2ccccc2)c1
InChIKey: OIGCZVKIMAQHMO-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 441.58, ALogP 3.64, HBA 7, HBD 0, PSA 91.88, QED 0.47
Compound (SMILES): COc1ccc(OC)c([N+](=O)[O-])c1C(N)=O
InChIKey: IIVVGIHHLJDOIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.19, ALogP 0.71, HBA 5, HBD 1, PSA 104.69, QED 0.6
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2F)s1)c1ccccc1F
InChIKey: GLYRMPRJSRNQGE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 317.32, ALogP 3.74, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCN(CC)CC.CCOc1ccccc1-n1c(=S)sc2c(=O)n(-c3ccc(C)cc3)c(=S)[nH]c21
InChIKey: ITRHXFVFOTVNHU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.58, ALogP 5.34, HBA 7, HBD 1, PSA 51.95, QED 0.45
Compound (SMILES): O=C(Nc1nccs1)c1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: WRDNTZCOFSIWOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.42, ALogP 4.25, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): COc1cccc(C(=O)Oc2ccccc2/C=C\C(=O)c2cc3ccccc3o2)c1
InChIKey: ZXZLKAKHXCDWOD-YPKPFQOOSA-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 398.41, ALogP 5.56, HBA 5, HBD 0, PSA 65.74, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(S)=Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1
InChIKey: GLRLQINMHHFRIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 490.83, ALogP 4.57, HBA 5, HBD 3, PSA 102.37, QED 0.28
Compound (SMILES): NC(=O)CSc1nnc(NC(=O)c2ccc(Br)o2)s1
InChIKey: SFDCULCLWHTLDO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.22, ALogP 1.72, HBA 7, HBD 2, PSA 111.11, QED 0.62
Compound (SMILES): Cc1ccc(SCC(=O)NCCSCc2ccccc2)cc1
InChIKey: LUJUFQDQACYSAQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 331.51, ALogP 4.14, HBA 3, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3cc(C4CC4)[nH]n3)C2)c(C)c1
InChIKey: QPMAMFRQJFIVFH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 367.45, ALogP 3.34, HBA 4, HBD 1, PSA 75.29, QED 0.82
Compound (SMILES): CN(CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)CCc1ccccc1
InChIKey: OZWSUTDNLCNNTE-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 438.59, ALogP 0.57, HBA 5, HBD 1, PSA 82.19, QED 0.61
Compound (SMILES): CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-]
InChIKey: RJKVMNMRFUGXOC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.93, ALogP 3.61, HBA 7, HBD 2, PSA 105.97, QED 0.38
Compound (SMILES): Clc1cccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)c1
InChIKey: WJBVCLXIBASERR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 404.68, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CC(=O)C1=C(C)Nc2ncnn2C1c1cccc(OCc2ccccc2)c1
InChIKey: AEHRBTXSWXTXRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.42, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): CC(=O)C1(C)OC(N)=C(C#N)C(c2ccccc2)C1(C#N)C#N
InChIKey: AZSBWFUUXLHAIJ-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 306.32, ALogP 1.88, HBA 6, HBD 1, PSA 123.69, QED 0.89
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnccn1
InChIKey: UBAYDDDQLQMWLF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.25, ALogP 2.04, HBA 6, HBD 2, PSA 119.28, QED 0.66
Compound (SMILES): CCn1cc(/C=C/C(=O)c2ccc(O)cc2)c(C)n1
InChIKey: SFCUSJOYYNAHAS-RMKNXTFCSA-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 256.3, ALogP 2.81, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nccs2)o1
InChIKey: KADQIYVZTOIHBQ-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 256.31, ALogP 1.57, HBA 7, HBD 1, PSA 80.91, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(Cc4ccccc4)CC3)c12
InChIKey: LRQSNZUJSZYTLD-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 478.59, ALogP 3.43, HBA 7, HBD 1, PSA 76.04, QED 0.5
Compound (SMILES): COc1cc(CCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc(OC)c1OC
InChIKey: CXHVWPBTBBCLGM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.41, ALogP 3.43, HBA 7, HBD 1, PSA 92.32, QED 0.54
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCN(c2ccccn2)CC1
InChIKey: ZDSPUYFWBIVGOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.42, ALogP 4.39, HBA 5, HBD 0, PSA 45.4, QED 0.65
Compound (SMILES): CN(c1ccc(OCC(=O)NC2CCCC2)cc1)S(=O)(=O)c1cccs1
InChIKey: TVQLKFZOPOUFFX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.52, ALogP 3.01, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(OCC)cc2)C1=O
InChIKey: BFHABDWTKHKKNU-FOCLMDBBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.43, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC(=O)NCCc1c(C)n(Cc2ccccc2)c2ccccc12
InChIKey: PLPGRZPOHWQLQL-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3023 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.41, ALogP 3.68, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: STPWTFLJRZKJFV-FPYGCLRLSA-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 310.27, ALogP 3.55, HBA 5, HBD 1, PSA 114.96, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(-c2nccc(-c3ccccn3)n2)cc1
InChIKey: OEJMQJJFVSPMNU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 85.2, QED 0.78
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCc2ccccc2C1
InChIKey: PHWHDKFJPXZJCY-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 446.6, ALogP 4.73, HBA 6, HBD 0, PSA 51.02, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(C(C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: QNCIJLUKILAEEK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.56, ALogP 3.29, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): Oc1nc(-c2ccc(F)cc2)nc2c1sc(=S)n2-c1ccccc1
InChIKey: HQKVCSDEEBHKFK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 4.72, HBA 6, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21
InChIKey: FUGTVKGYWFUOOG-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 291.3, ALogP 1.19, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NCCN3CCOCC3)c(C)o2)cc1
InChIKey: SNQPJZNTGOZROQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.52, ALogP 1.66, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccnc2)cc1
InChIKey: SMGNQKDGWAYGGV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.37, ALogP 3.59, HBA 4, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): Cc1onc(C(=O)N2CCOCC2)c1[N+](=O)[O-]
InChIKey: PAZGHBZLFPPREF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.2, ALogP 0.36, HBA 6, HBD 0, PSA 98.71, QED 0.55
Compound (SMILES): CCC(C)N=C(S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: YAZOIIMRVUPEOT-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 453.61, ALogP 5.09, HBA 5, HBD 2, PSA 67.18, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(n(C)c1=O)=NC1(CCCCC1)N=2
InChIKey: TWIOWKHTTGCXPK-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 248.29, ALogP -1, HBA 6, HBD 0, PSA 68.72, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1
InChIKey: JFDUNNTVXUDHSF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.47, ALogP 4.96, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cnc2ccccn12
InChIKey: LIKJWOAKPRERHV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.69, ALogP 3.22, HBA 3, HBD 0, PSA 34.37, QED 0.66
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)n3cccn3)o2)c(C)c1Br
InChIKey: PYDFQFDLHDAVEE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 349.19, ALogP 2.79, HBA 6, HBD 0, PSA 65.85, QED 0.73
Compound (SMILES): Cc1cc(N)n2ncc(-c3ccccc3)c2n1
InChIKey: FNZGESRXTJTTTN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.27, ALogP 2.29, HBA 4, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CN(C)CCN(C(=O)/C=C/c1cccs1)c1nc2ccc(F)cc2s1.Cl
InChIKey: MOTPDNRIQHSGRW-WVLIHFOGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.49, ALogP 4.1, HBA 5, HBD 0, PSA 36.44, QED 0.61
Compound (SMILES): CCOc1cc(C#N)c(NC(=O)c2cccnc2Cl)cc1OCC
InChIKey: MDVXPVNOHFSCGL-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 345.79, ALogP 3.66, HBA 5, HBD 1, PSA 84.24, QED 0.81
Compound (SMILES): CCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)OC
InChIKey: HPGFBGDSTCAFDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 387.28, ALogP 4.47, HBA 4, HBD 0, PSA 41.9, QED 0.73
Compound (SMILES): Cc1ccc(C(c2sc3ncnn3c2O)N2CCC(C)CC2)cc1
InChIKey: MYZYVHYBPIOXCQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.47, ALogP 3.63, HBA 6, HBD 1, PSA 53.66, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIKey: BVVMGUNQSDWSQG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.21, ALogP 0.81, HBA 3, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): CCN(CC)CC#CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: QMKJBFLIDLNHLZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.44, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): CCc1c(O)nc(SC2CC(=O)N(c3ccc(F)c(Cl)c3)C2=O)nc1O
InChIKey: JRVKVJAFJRDCBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.82, ALogP 2.67, HBA 7, HBD 2, PSA 103.62, QED 0.6
Compound (SMILES): CCn1cc(C(=O)OCc2ccccc2)c(=O)c2ccc(C)nc21
InChIKey: VWLNTSBTJQWOKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.08, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CSc1ncccc1C(=O)Nc1ncc(C)s1
InChIKey: LZPPLASYJCGYQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.36, ALogP 2.82, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CN1C(=O)/C(=C2\SC(=S)N(CC3CCCO3)C2=O)c2ccccc21
InChIKey: YZJYXMCITKSSOT-YPKPFQOOSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 360.46, ALogP 2.41, HBA 5, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIKey: XCJXGQALIMHJSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.87, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.88
Compound (SMILES): COCCNC(=O)c1ccc(-n2c(SCc3ccncc3)nc3ccccc3c2=O)cc1
InChIKey: HCULDWJETIZCBK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.53, ALogP 3.45, HBA 7, HBD 1, PSA 86.11, QED 0.25
Compound (SMILES): CN(c1ccc([N+](=O)[O-])cc1C(N)=O)C1CCCCC1
InChIKey: WGPLRVNDDSXWML-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 277.32, ALogP 2.46, HBA 4, HBD 1, PSA 89.47, QED 0.68
Compound (SMILES): Cc1ccc(CNC(=O)c2sc3ccc(S(=O)(=O)N4CCCCC4)cc3c2N)cc1
InChIKey: QDPKPJSTTYTNCG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.59, ALogP 3.9, HBA 5, HBD 2, PSA 92.5, QED 0.63
Compound (SMILES): Cc1cccc(-n2nc3c(c2NC(=O)c2ccco2)CSC3)c1C
InChIKey: WZNFKUJGIDMNDO-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 339.42, ALogP 4.08, HBA 5, HBD 1, PSA 60.06, QED 0.78
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccc2c(c1)OCCO2
InChIKey: CLWLOQYMZUSNAK-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 380.4, ALogP 3.93, HBA 7, HBD 1, PSA 78.91, QED 0.67
Compound (SMILES): O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCC1CCCCC1
InChIKey: XQKMTWCMEDTOBX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.82, ALogP 2.69, HBA 5, HBD 1, PSA 72.7, QED 0.91
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(S)=NCCCOC
InChIKey: MFGJYXOMVIIAPX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.62, ALogP 3.18, HBA 7, HBD 2, PSA 79.65, QED 0.23
Compound (SMILES): O=C(CSc1ccccc1)NCc1ccc(F)cc1
InChIKey: ANCBCNCYUPZGFV-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 275.35, ALogP 3.23, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)N3CCCCC3)CC2)c1C
InChIKey: ZPDAUOSCESSTHF-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 301.43, ALogP 3.03, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3cc(C)ccc3nc21
InChIKey: QRGKWXHZWFMTHW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): CC(C)NC(=O)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIKey: HSIBAGDXMYCMIG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.52, ALogP 3.4, HBA 5, HBD 1, PSA 55.09, QED 0.7
Compound (SMILES): CCOC(=O)C(C)Oc1nc(Oc2ccccc2)nc(N(C)C)n1
InChIKey: UKUDNSSBMCDTKJ-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 332.36, ALogP 2.06, HBA 8, HBD 0, PSA 86.67, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)cc1
InChIKey: NTUAGCMZWBXPNS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.46, ALogP 2.47, HBA 5, HBD 2, PSA 115.56, QED 0.7
Compound (SMILES): COc1ccc(/C=C/c2nc(C)c(-c3ccccc3)c(O)n2)cc1OC
InChIKey: BRJJDFWUFMDDSO-ZRDIBKRKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.4, ALogP 4.35, HBA 5, HBD 1, PSA 64.47, QED 0.74
Compound (SMILES): CSCc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: LXHIECVZTGWNFI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 289.38, ALogP 3.62, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2sc(-c3ccccc3)cc2C(=O)O)c1
InChIKey: FNULBYLXFMRWJU-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 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cc1cc(C)n(C(=O)Cc2cn3ccsc3n2)n1
InChIKey: OFCLBMHKZAVAPJ-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 260.32, ALogP 2.09, HBA 6, HBD 0, PSA 52.19, QED 0.71
Compound (SMILES): Cc1ccc(C2(c3noc(CN(C)Cc4ccccn4)n3)CCCC2)cc1
InChIKey: PIWWSKOXRNURSL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.48, ALogP 4.27, HBA 5, HBD 0, PSA 55.05, QED 0.66
Compound (SMILES): CCOc1ccc(CNC(=O)C(CC)n2nc(C)n3c(cc4occc43)c2=O)cc1OC
InChIKey: RXSPGPAQVIDNCP-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 438.48, ALogP 3.23, HBA 8, HBD 1, PSA 100, QED 0.45
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: XPGPVDSASUNADX-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 405.43, ALogP 1.48, HBA 6, HBD 3, PSA 144.66, QED 0.6
Compound (SMILES): CC(C)(C)N(NC(=O)OCc1ccccc1)C(=O)c1ccccc1Cl
InChIKey: AUNHLSPOURVPEL-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 360.84, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2cccs2)cc1
InChIKey: HQVFUAAMKXQUBP-IZZDOVSWSA-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 = 4112 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.42, ALogP 4.56, HBA 5, HBD 2, PSA 101.34, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2C)cc1
InChIKey: ICYFQHGEAKLFCQ-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 497.57, ALogP 3.63, HBA 8, HBD 1, PSA 99.22, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(=O)n(CCCN4CCCC4=O)c(=S)[nH]c3c2)cc1
InChIKey: FOLBUFOTAKXBNX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.56, ALogP 3.01, HBA 6, HBD 2, PSA 96.43, QED 0.5
Compound (SMILES): Cn1ccnc1P(=S)(c1nccn1C)N1CCOCC1
InChIKey: FMTCSBCDWTYTRF-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 311.35, ALogP -0.17, HBA 6, HBD 0, PSA 48.11, QED 0.74
Compound (SMILES): Cc1cc2nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2cc1C
InChIKey: KLJJEUHSIBXVIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.56, ALogP 5.51, HBA 5, HBD 2, PSA 96.5, QED 0.29
Compound (SMILES): O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)NCC1CCCO1
InChIKey: PBOFZYFDVUIDOD-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 401.97, ALogP 3.7, HBA 7, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)CC)CC1
InChIKey: MBCAZNQPRRJBRV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 465.57, ALogP 1.84, HBA 6, HBD 0, PSA 104.3, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)NC(=S)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Br
InChIKey: XSMPKGYKPFIELA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.38, ALogP 3.32, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): NC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1
InChIKey: OWCJTQHZMVKDLV-GOSISDBHSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.46, ALogP 4.11, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIKey: KBGIAMKHJCOONE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.44, ALogP 1.17, HBA 7, HBD 0, PSA 84.22, QED 0.69
Compound (SMILES): Oc1ccc(Cl)cc1-c1cc(-c2ccco2)[nH]n1
InChIKey: DBFZTTDBQHHVGE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.68, ALogP 3.7, HBA 3, HBD 2, PSA 62.05, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(Cc1ccc3c(c1)OCO3)CC2
InChIKey: BSDPQEFENGLTDD-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 341.41, ALogP 3.55, HBA 5, HBD 0, PSA 40.16, QED 0.85
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)c(O)c3)cn2c1.Cl
InChIKey: YWAYDKKWJDMLAH-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94092 nM (pChEMBL 4.026000022888184)
Descriptors: MW 240.26, ALogP 2.72, HBA 4, HBD 2, PSA 57.76, QED 0.64