lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCCOc1ccc(OC)cc1
InChIKey: ROZBVKOVPNQTDB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.43, ALogP 4.76, HBA 7, HBD 1, PSA 78.27, QED 0.31
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: HOYKZJHYKWIIDL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 498.95, ALogP 4.04, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): COc1ccccc1C(=O)N=C(NC(=O)c1ccccc1OC)Nc1nc2ccccc2o1
InChIKey: NVUSUAPXKVMTSH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.45, ALogP 3.88, HBA 6, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc(-c3ccncc3)no2)cc1C
InChIKey: OVRLQALANUTFEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 251.29, ALogP 3.42, HBA 4, HBD 0, PSA 51.81, QED 0.7
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(C)C)C2.Cl
InChIKey: YYXLNXSJQBZQNV-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 393.42, ALogP 3.05, HBA 8, HBD 1, PSA 114.92, QED 0.47
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccc(Cl)cc2)c1C
InChIKey: ATIHPHSPMMESGT-RMKNXTFCSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.77, ALogP 3.97, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)OC1=S
InChIKey: JNOADJJNFHPXOI-ACCUITESSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 306.41, ALogP 2.95, HBA 5, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIKey: NVVVPFFPUVMEQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.43, ALogP 2.3, HBA 7, HBD 2, PSA 114.46, QED 0.64
Compound (SMILES): COc1ccc(-n2cc(C(=O)c3ccccc3O)cn2)cc1
InChIKey: SPMDEJUEPVWRHK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1
InChIKey: IQFZBGZSJVSYIN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.55, ALogP 3.81, HBA 7, HBD 1, PSA 87.06, QED 0.62
Compound (SMILES): O=C(/C(=C(/[S-])Nc1ccc(Cl)cc1)[n+]1ccccc1)c1ccc(OC(F)F)cc1
InChIKey: DSMXPVLFRGMEFQ-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 432.88, ALogP 4.9, HBA 4, HBD 1, PSA 42.21, QED 0.25
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: FRSADKLXQAWRGN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 502.42, ALogP 5.28, HBA 5, HBD 1, PSA 61.36, QED 0.41
Compound (SMILES): CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1
InChIKey: YJXRDKFPNGFOFB-PTNGSMBKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  26250 nM (pChEMBL 4.580999851226807)
Descriptors: MW 323.31, ALogP 2.4, HBA 4, HBD 0, PSA 83.76, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(N/C=C2\C(=O)NC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
InChIKey: OJHILKUYMXFAKZ-CAPFRKAQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 3.17, HBA 7, HBD 2, PSA 100.21, QED 0.41
Compound (SMILES): O=C(COc1c(Br)cc(Br)c2cccnc12)N1CCCCC1
InChIKey: ZXVSNIVUFHQUNV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.12, ALogP 4.15, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): OC1=C2Sc3ccc(Cl)cc3N=C2CCC1
InChIKey: MPSWDBQBJHRJGB-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  42020 nM (pChEMBL 4.376999855041504)
Descriptors: MW 251.74, ALogP 4.47, HBA 3, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): O=C(c1cccs1)N1CCc2ccccc21
InChIKey: NDTAKECNNPRRSM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.3, ALogP 2.95, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1c(C)n(CC(O)CN2CCOCC2)c2ccccc12.O=C(O)C(=O)O
InChIKey: FGKPOXRGWBMMBM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.39, ALogP 1.95, HBA 4, HBD 1, PSA 37.63, QED 0.93
Compound (SMILES): O=C(CSc1nnc(COc2cccc3cccnc23)o1)c1ccc(F)cc1
InChIKey: ZOYQZTCACSAKGD-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 395.42, ALogP 4.31, HBA 7, HBD 0, PSA 78.11, QED 0.34
Compound (SMILES): Cc1ccc(Cn2c(=N)n(CC(O)COc3ccccc3)c3ccccc32)cc1.Cl
InChIKey: XKVCKHLDBGWDHL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.48, ALogP 3.72, HBA 5, HBD 2, PSA 63.17, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)S(C)(=O)=O)c1
InChIKey: GDFPETHYTZJRGS-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 458.97, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CO.Cc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(S)=N2)cc1
InChIKey: YBGSSHGIWLZXJC-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 325.39, ALogP 3.2, HBA 4, HBD 2, PSA 65.26, QED 0.85
Compound (SMILES): CC(C)(C)C1CCC(=NNc2nc3ccccc3[nH]2)CC1
InChIKey: NATHPVWJSXQNLT-MOSHPQCFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.41, ALogP 4.57, HBA 3, HBD 2, PSA 53.07, QED 0.79
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: QZDMSRWCNXBDIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 423.29, ALogP 3.29, HBA 5, HBD 0, PSA 68.2, QED 0.76
Compound (SMILES): O=C(Nc1nccs1)C(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1
InChIKey: AKLPTIRFKHVFSH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.38, ALogP 3.63, HBA 6, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1
InChIKey: PDHFGEJJPSGTNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.57, ALogP 2.23, HBA 6, HBD 1, PSA 112.86, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIKey: CAUZUYSORYSVTP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.33, ALogP 3.1, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): NC1=C(c2ccc(F)cc2)C(=O)CS1
InChIKey: ZYKQTDXVAFKOMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.25, ALogP 1.77, HBA 3, HBD 1, PSA 43.09, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)c(Cl)c3C)C2SC1
InChIKey: NNNKHRNWGWLUHD-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 478.86, ALogP 1.08, HBA 8, HBD 2, PSA 130.83, QED 0.44
Compound (SMILES): Cc1cccc(-n2nnc(C(=O)NC3CCCc4ccccc43)c2N)c1
InChIKey: PBGALVWBACEVEC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 2.97, HBA 5, HBD 2, PSA 85.83, QED 0.76
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1
InChIKey: YGFOEKOWSQLWCI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.37, ALogP 3.15, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): Nc1nc(CSc2nc3ccccc3s2)nc(N2CCCCC2)n1
InChIKey: JAEHAQSTRKARHR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.5, ALogP 3.35, HBA 8, HBD 1, PSA 80.82, QED 0.72
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C
InChIKey: BMITWSUBFVCBOY-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 323.39, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): CC1CCC(C(C)C)C(OCC(O)CNC(C)c2ccccc2)C1.Cl
InChIKey: VMYGYNWLYSFAFC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.52, ALogP 4.18, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1
InChIKey: PYXRLZAYUICLGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.57, ALogP 4.05, HBA 4, HBD 2, PSA 58.75, QED 0.53
Compound (SMILES): Nc1c2cnnc-2ncn1Nc1ccccc1F
InChIKey: MAUHVLTYEKMEQR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 244.23, ALogP 1.37, HBA 6, HBD 2, PSA 81.65, QED 0.71
Compound (SMILES): Cc1cc(O)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1
InChIKey: KDJOLMKDVMYETN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  6480 nM (pChEMBL 5.188000202178955)
Descriptors: MW 324.41, ALogP 3.88, HBA 6, HBD 1, PSA 55.35, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1CCCN1S(=O)(=O)c1cccc2cccnc12
InChIKey: NYVRMMKNUGHYHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 449.45, ALogP 4.05, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)CC#N)c1C
InChIKey: NIKJLGUAFSBYRY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.23, ALogP 1.51, HBA 4, HBD 1, PSA 82.95, QED 0.62
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC2COc3ccccc3O2)nc1
InChIKey: BAEWUJRANKALKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 6557.84 nM (pChEMBL 5.179999828338623)
Descriptors: MW 425.51, ALogP 3.55, HBA 6, HBD 1, PSA 80.76, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O
InChIKey: CXCXCHJWBDCLQW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 32685 nM (pChEMBL 4.489999771118164)
Descriptors: MW 436.47, ALogP 4.43, HBA 6, HBD 0, PSA 77.32, QED 0.38
Compound (SMILES): O=C1CCCC(=O)C1=NNc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: RFZQSRLCCKKELF-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 365.41, ALogP 0.8, HBA 7, HBD 1, PSA 105.14, QED 0.79
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: VBWQYWAUTRYAIK-OUKQBFOZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.49, ALogP 4.37, HBA 5, HBD 3, PSA 113.37, QED 0.22
Compound (SMILES): COc1ccc(/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)cc1CN1C(=O)c2ccccc2C1=O
InChIKey: JLHVYIDEZZLOIB-WQRHYEAKSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.5, ALogP 2.28, HBA 6, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3n2)cc1
InChIKey: KQQBKFBKHWVXLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.36, ALogP 3.89, HBA 7, HBD 1, PSA 94.55, QED 0.55
Compound (SMILES): CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC
InChIKey: OGYZPWONPFHXSP-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 344.37, ALogP 4.19, HBA 7, HBD 0, PSA 79.75, QED 0.61
Compound (SMILES): CCOC(=O)Nc1c(O)ccc2oc(C)c(-c3ccccc3)c12
InChIKey: UYFCDLRHIUOKBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 4.68, HBA 4, HBD 2, PSA 71.7, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1
InChIKey: WVHCLZPALYLBHE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.47, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: LJSJHQPPRDKXKM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.88, ALogP 3.25, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): COc1cc(C(=O)Nc2cccc3ncccc23)cc(OC)c1OC
InChIKey: DWJVKOVVZRQBFA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.36, ALogP 3.51, HBA 5, HBD 1, PSA 69.68, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIKey: NAFCUUYUMTUTFQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1cccc(OCCn2c(=O)sc3ccccc32)c1
InChIKey: RERWHIDOAHVXHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.37, ALogP 3.45, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1N1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: DTCGUDSIAZLRCE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.39, ALogP 1.87, HBA 5, HBD 0, PSA 84.81, QED 0.36
Compound (SMILES): COc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
InChIKey: NZYKPRXPWLVOLJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.3, ALogP 3.52, HBA 6, HBD 0, PSA 78.36, QED 0.54
Compound (SMILES): CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: BWRFSTMSDJRPBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.45, ALogP 4.79, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2
InChIKey: NFWFNKQJHIUIBD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.59, ALogP 4.49, HBA 5, HBD 0, PSA 46.4, QED 0.74
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1c(Br)cc(Br)cc1Br
InChIKey: WXEYTYTXGFLWAZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2784 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498, ALogP 3.89, HBA 5, HBD 1, PSA 83.41, QED 0.5
Compound (SMILES): COc1cc(CN2C(=O)NC(=O)C3(Cc4cc(C)ccc4N(C)C3)C2=O)cc(OC)c1
InChIKey: JYGSBUIYZPBTFI-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 423.47, ALogP 2.27, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): CCOc1cc(/C=C2\N=C(C)OC2=O)cc(Br)c1OCC(=O)OC
InChIKey: RXYBPOAEJAPGSV-SDQBBNPISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 398.21, ALogP 2.72, HBA 7, HBD 0, PSA 83.42, QED 0.54
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1
InChIKey: FWGNVHOQUMHFRD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.29, ALogP 3.57, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: JSUBQMSCJZKHGE-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 382.44, ALogP 4.51, HBA 7, HBD 0, PSA 66.49, QED 0.48
Compound (SMILES): CN(C)c1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: RQXAMIVLWHVMOX-CMDGGOBGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.28, ALogP 2.78, HBA 4, HBD 0, PSA 53.06, QED 0.83
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(F)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: IYRSAHAOTHAACT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 4.71, HBA 3, HBD 2, PSA 61.27, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2cc(-c3ccc4ccccc4n3)c(=O)oc2c1
InChIKey: ZYAUDQGQDFMAAC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 373.41, ALogP 4.96, HBA 5, HBD 0, PSA 69.4, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: AZDDPFABKFMSPH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.5, ALogP 1.51, HBA 6, HBD 0, PSA 90.24, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(-c3ccc(C)s3)cs2)cc1
InChIKey: AHFUOIPGUBAFMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 329.45, ALogP 5.13, HBA 4, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): O=S(=O)(Nn1cnnc1)c1ccccc1Cl
InChIKey: YTXOFXXWEMIXEL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.69, ALogP 0.86, HBA 5, HBD 1, PSA 76.88, QED 0.89
Compound (SMILES): Cn1cccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2cccn2C)C1=O
InChIKey: KMWDDFMSYYVYDH-YXLFCKQPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.48, ALogP 4.86, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): COc1cc(C)ccc1OCc1cc(C(=O)NCCN2CCOCC2)no1
InChIKey: WLMFMKGWWMLBPI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.43, ALogP 1.63, HBA 7, HBD 1, PSA 86.06, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1
InChIKey: CHDHJASAMSWOTG-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 45355 nM (pChEMBL 4.340000152587891)
Descriptors: MW 343.43, ALogP 3.2, HBA 7, HBD 1, PSA 81.93, QED 0.84
Compound (SMILES): Cc1cccc(NC2=NC(=O)/C(=C/c3cccs3)S2)c1
InChIKey: WSCBLVGRDSUBDR-LCYFTJDESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.41, ALogP 4.14, HBA 4, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Oc2cc(N)ccc21
InChIKey: LVKPSJYPXBVNCF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 2.89, HBA 5, HBD 2, PSA 94.29, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: GNNZRESNOPTPFG-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 451.33, ALogP 4.85, HBA 6, HBD 1, PSA 77.52, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3o2)cc1
InChIKey: HCJGZHRCDDBXLG-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 378.45, ALogP 4.91, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
InChIKey: MIKQEOFKBDUYQN-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 354.46, ALogP 4.47, HBA 7, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)c1
InChIKey: ZQXMHIGTNCXFHX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 469.52, ALogP 2.69, HBA 6, HBD 1, PSA 109.16, QED 0.59
Compound (SMILES): COc1ccc(N2C(C)=CC(=Cc3sc4ccccc4[n+]3C)C=C2C)cc1.[I-]
InChIKey: MNGFJCXMFRDSBV-UHFFFAOYSA-M
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 375.52, ALogP 5.45, HBA 3, HBD 0, PSA 16.35, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1NC(=O)c1ccccc1)NCc1ccco1
InChIKey: DQXGIIWYNDXDBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.51, ALogP 2.84, HBA 8, HBD 2, PSA 106.23, QED 0.34
Compound (SMILES): Clc1ccc(Sc2cc(Cl)c(-c3ccccc3)nn2)cc1
InChIKey: GWYYCGQQCOOEHB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.24, ALogP 5.6, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CC1CN(CCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: BGFDZHYJZQJEHG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.43, ALogP 3.84, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1ccnc(CSC(=N)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FUUPKHGOBXZVGE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.36, ALogP 4.39, HBA 4, HBD 2, PSA 58, QED 0.64
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)cc(Cl)c1OCC(N)=O.Cl
InChIKey: VALKHAMCAKDTLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 387.87, ALogP 3.03, HBA 4, HBD 3, PSA 89.37, QED 0.49
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2cccc(C(F)(F)F)c2)no1
InChIKey: GGQGWRRZOPOEMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 499.47, ALogP 5.28, HBA 8, HBD 2, PSA 106.07, QED 0.25
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(C)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: VAEZBWVSGYFAPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 4.75, HBA 4, HBD 1, PSA 65.61, QED 0.87
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NC3CCCc4ccccc43)ccc21
InChIKey: AOUWQUSRMDJTJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 428.51, ALogP 2.8, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1.[Cl-]
InChIKey: WYOBPPWUEQHILA-UHFFFAOYSA-M
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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 382.61, ALogP 6.61, HBA 1, HBD 0, PSA 13.11, QED 0.26
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: LEPOOZSCPFHWQQ-INIZCTEOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 3.39, HBA 5, HBD 3, PSA 113.18, QED 0.48
Compound (SMILES): Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1ccc(Cl)c(Cl)c1
InChIKey: SQHJMHGJKRWWON-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.18, ALogP 5.33, HBA 4, HBD 1, PSA 53.07, QED 0.66
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CC3CCCO3)sc2c1
InChIKey: WPBXXLMAKRFYHW-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 496.62, ALogP 4.26, HBA 10, HBD 1, PSA 104.05, QED 0.34
Compound (SMILES): COc1ccccc1OCCC(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: KXJIMLGEQISMQC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.97, ALogP 2.32, HBA 8, HBD 1, PSA 120.47, QED 0.48
Compound (SMILES): N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: WIGZPKQDGMTVNO-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 422.51, ALogP 3.62, HBA 5, HBD 1, PSA 106.92, QED 0.63
Compound (SMILES): c1ccc(-c2nc(-c3nccc4ccccc34)oc2-c2ccccc2)cc1
InChIKey: CYEHNBFRCZLKJT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.41, ALogP 6.22, HBA 3, HBD 0, PSA 38.92, QED 0.39
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2OC)o1
InChIKey: XUGLAAOALNPRSY-LFIBNONCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.43, ALogP 4.59, HBA 7, HBD 1, PSA 110.37, QED 0.34
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIKey: ZNKRMFJRLKSYPN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.84, ALogP 2.91, HBA 6, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CC(C)CN(Cc1c(O)ccc2ccccc12)CC(C)C
InChIKey: ABPITNTXXGOCET-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 285.43, ALogP 4.66, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)N5CCN(c6ccccc6)CC5)(O4)C3C2=O)cc1
InChIKey: ZJKFYWVWCGMLAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.61, ALogP 2.92, HBA 5, HBD 1, PSA 65.45, QED 0.24