lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nnc(-c2ccc(N)cc2)n1
InChIKey: XHJVWDBSIBURKF-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 189.22, ALogP 0.94, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: VMHPBOHRGZRLKR-DHZHZOJOSA-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 446.93, ALogP 3.54, HBA 5, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: VTQGVLJZPVITEX-ZBWWXOROSA-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 579.7, ALogP 5.07, HBA 7, HBD 1, PSA 84.24, QED 0.31
Compound (SMILES): CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: PRGRIIINWRKQGU-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 406.49, ALogP 3.64, HBA 6, HBD 1, PSA 81.54, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1nc(O)c2ccccc2n1
InChIKey: CBOCZVNGIAJALA-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 421.53, ALogP 3.61, HBA 7, HBD 2, PSA 102.14, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GUFDSIDFMZNZRO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.7, ALogP 4.81, HBA 4, HBD 2, PSA 92.47, QED 0.4
Compound (SMILES): CCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: DBTWITIEVQBLEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.24, ALogP 1.31, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): O=C(CNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIKey: OIIGUBIRPLLJPL-PXLXIMEGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.45, ALogP 3.46, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): COc1ccccc1CN(C)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: YZXSRKLIKSGENT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.46, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NCc1ccco1
InChIKey: HLIJKXVZJWEDPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 353.47, ALogP 2.74, HBA 4, HBD 2, PSA 74.91, QED 0.49
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIKey: BXKWITAKLZCLFR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.38, ALogP 4.41, HBA 5, HBD 0, PSA 53.08, QED 0.54
Compound (SMILES): COc1cccc(C2CC(c3ccccc3Cl)n3nnnc3N2)c1
InChIKey: WVORCEUKIZMATP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.8, ALogP 3.48, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC
InChIKey: PHFPIKQIKVSKGR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 400.43, ALogP 3.09, HBA 6, HBD 1, PSA 99.93, QED 0.57
Compound (SMILES): Cc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: SGFPEIVTATYWCH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.39, ALogP 0.19, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: PONOHZQTZBEKML-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.64, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: XJUGRFVWBCQOFL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.7, ALogP 2.24, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)NC1c1ccco1
InChIKey: CHKOFEIEKKWCRJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 1.1, HBA 5, HBD 2, PSA 89.8, QED 0.62
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C
InChIKey: UJCIPDXIDCSKPT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 449.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.97, QED 0.4
Compound (SMILES): Cc1c2c(nc3c(C)cccc13)OC(C)C2
InChIKey: GHSCUKABNMKFNW-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 213.28, ALogP 3.18, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: UOKBEKIYWOTGOP-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 394.48, ALogP 2.42, HBA 7, HBD 0, PSA 80.29, QED 0.61
Compound (SMILES): CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OC
InChIKey: QEFKKXACUZZJHN-GXDHUFHOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.44, ALogP 4.72, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccco1
InChIKey: GVLHPLNNXOPCQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 424.43, ALogP 2.88, HBA 5, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4oc2=O)CS(=O)(=O)C3)cc1
InChIKey: NWWQNYMIZHUQHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.46, ALogP 2.67, HBA 8, HBD 1, PSA 120.5, QED 0.47
Compound (SMILES): COCCN(C(S)=Nc1c(C)cccc1C)C(C)c1cccs1
InChIKey: MEUGQKQALBAUOQ-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 348.54, ALogP 4.99, HBA 3, HBD 1, PSA 24.83, QED 0.45
Compound (SMILES): Nc1n[nH]c(SCC(=O)NCc2ccccc2)n1
InChIKey: NKIXQGDSVFFUKG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.33, ALogP 0.8, HBA 5, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): CC(Oc1ccccc1F)C(=O)NNC(=O)c1cc2ccccc2o1
InChIKey: CCIHVPCYBFNYFG-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 342.33, ALogP 2.8, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1
InChIKey: PXVDBMGPPPQNQV-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 466.59, ALogP 4.01, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): COc1cccc(OCc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIKey: CBYGJGQQTPFOET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.41, ALogP 3.18, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: UZGXRDAFOTZPAT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.32, ALogP 2.36, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1
InChIKey: BXSVOWIFQVJUKH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.2, ALogP 3.17, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cnc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MSOPZJOZOWWLIC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.23, ALogP 1.89, HBA 6, HBD 0, PSA 102.41, QED 0.6
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cn1
InChIKey: ZRMVNLJKNLXYKW-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.34, ALogP 2.64, HBA 7, HBD 1, PSA 114.67, QED 0.5
Compound (SMILES): c1ccc2c(c1)Oc1cccc3cccc-2c13
InChIKey: QKOSFCWXOIAFTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 218.25, ALogP 4.61, HBA 1, HBD 0, PSA 9.23, QED 0.42
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SOVQSFQUOYHQMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.01, ALogP 3.05, HBA 4, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: OEHHRXJDSSPBTM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.49, ALogP 3.31, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N(C1=NCCC1)c1ccc(OC(F)F)cc1
InChIKey: GUPWJUFLTCKZTG-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 345.35, ALogP 4.52, HBA 3, HBD 1, PSA 53.93, QED 0.89
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIKey: VJSVPNMTRZBNQN-YBEGLDIGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.38, ALogP 3.62, HBA 5, HBD 1, PSA 87.82, QED 0.66
Compound (SMILES): O=c1cc(CSc2nnnn2-c2ccccc2)nc2sccn12
InChIKey: RFWLKIRNKCTEGZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.41, ALogP 2.02, HBA 9, HBD 0, PSA 77.97, QED 0.53
Compound (SMILES): COc1cccc(CN(C)C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c1
InChIKey: KQPNKQNNZFWIHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.45, ALogP 5.32, HBA 3, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): COCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2/C=C/c2cccs2)C1
InChIKey: SUDAPSRQBUEEOH-BQYQJAHWSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 2.38, HBA 7, HBD 1, PSA 101.74, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)sc2c1
InChIKey: IXCDEEVXRKVCME-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.47, ALogP 3.9, HBA 7, HBD 1, PSA 78.91, QED 0.62
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIKey: WUSIWCPLHOMLPS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.35, ALogP 1.82, HBA 6, HBD 3, PSA 114.45, QED 0.26
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)c1
InChIKey: UYFFBNARAWZARA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1
InChIKey: WTDKFFIKQDXXNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.46, ALogP 3.59, HBA 7, HBD 1, PSA 78.27, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)Cc2ccccc2)cc1
InChIKey: HATYXNGDSOYSOR-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 449.46, ALogP 4.14, HBA 7, HBD 1, PSA 103.17, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(O)CC(C)(C)CC1=N2
InChIKey: NOBGDGWQNZRAGP-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 407.47, ALogP 5.28, HBA 6, HBD 1, PSA 69.51, QED 0.75
Compound (SMILES): COCc1cc(C)nc(NCCO)c1C#N
InChIKey: BLRVNAFDYSSPAX-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 221.26, ALogP 0.81, HBA 5, HBD 2, PSA 78.17, QED 0.77
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12
InChIKey: ZWXWCOUXFRMHHR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 5.2, HBA 5, HBD 2, PSA 80.15, QED 0.39
Compound (SMILES): CCc1nc(SCc2ccc(C(=O)OC)o2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: BAQKFLSKZMOAQX-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 390.42, ALogP 1.26, HBA 10, HBD 0, PSA 109.22, QED 0.36
Compound (SMILES): COc1ccccc1N(C(=O)c1cncc(Br)c1)c1nc(-c2ccc(C)cc2)cs1
InChIKey: GJDSMPSGZDPLRS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.39, ALogP 6.26, HBA 5, HBD 0, PSA 55.32, QED 0.34
Compound (SMILES): O=C(CNC1CCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: KLYYBMWMBWBJQW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.46, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C(Cc1nc2ccccc2nc1O)c1ccc(Cl)cc1
InChIKey: PFUPENWSRATQRL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.73, ALogP 3.41, HBA 4, HBD 1, PSA 63.08, QED 0.75
Compound (SMILES): COC(=O)C(CC(=O)O)NCc1ccco1
InChIKey: VEFYNCARJPZMIK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 227.22, ALogP 0.39, HBA 5, HBD 2, PSA 88.77, QED 0.68
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1
InChIKey: ZYCVRKKKINHNJG-OSQBLNFDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.52, ALogP 2.84, HBA 5, HBD 2, PSA 114.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1
InChIKey: NYSHPLUVNAVPKA-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 416.43, ALogP 3.66, HBA 7, HBD 0, PSA 79.65, QED 0.49
Compound (SMILES): N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: LTPIGUOTELOGDK-YRNVUSSQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.33, ALogP 3.97, HBA 6, HBD 1, PSA 100.05, QED 0.45
Compound (SMILES): O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2
InChIKey: OUHVQKIJXIBYKN-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 294.81, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: ADALCYXRLBGHFK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.81, ALogP 3.12, HBA 6, HBD 1, PSA 67.77, QED 0.4
Compound (SMILES): CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc21
InChIKey: NXLIPBAPEOCIPW-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 410.95, ALogP 3.67, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): CN(Cc1cccs1)C(=O)Cc1c[nH]c2ccccc12
InChIKey: LYXSWHWKZMSHAL-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 284.38, ALogP 3.43, HBA 2, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CC1Cc2c([nH]c3ccccc23)C2c3ccccc3CN12
InChIKey: NYVOMCNJIDSPNP-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 274.37, ALogP 4.02, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CCN1CCN(Cc2cc(OC)c3c(c2)OCO3)CC1
InChIKey: LJBJRSATTGTZHF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 278.35, ALogP 1.56, HBA 5, HBD 0, PSA 34.17, QED 0.83
Compound (SMILES): COCc1ccc(C(=O)N2CCCC(C(=O)c3ccc(SC)cc3)C2)s1
InChIKey: QSIYSSOIUSUWDL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.54, ALogP 4.35, HBA 5, HBD 0, PSA 46.61, QED 0.54
Compound (SMILES): CCCC(c1nnnn1Cc1ccc(OC)cc1)N1CCC(C(N)=O)CC1.Cl
InChIKey: ZDRKWGOUDPTTFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.47, ALogP 1.77, HBA 7, HBD 1, PSA 99.16, QED 0.76
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: PYZVDFZBLAUSMR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)c1
InChIKey: SKPXKPNVTVYIIS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.42, ALogP 3.2, HBA 3, HBD 2, PSA 79.03, QED 0.76
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCc1cn2ccccc2n1
InChIKey: TXYHTOSQRPCDIG-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 299.33, ALogP 1.62, HBA 4, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: WSJFMTQCNMWSJV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.4, ALogP 3.05, HBA 3, HBD 0, PSA 32.78, QED 0.87
Compound (SMILES): O=C(Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21)N1CCCCC1
InChIKey: SBLQYGQMRNZQIT-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 397.5, ALogP 3.02, HBA 5, HBD 0, PSA 72.27, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: QEEOCPSBEZMGPP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.37, ALogP 4.41, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1
InChIKey: WPDJXPTVWIJORA-CMDGGOBGSA-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 257.36, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1C(C)C
InChIKey: MKANJRQFRNZDMN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.42, ALogP 2.32, HBA 6, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCc3ccccc32)cc1
InChIKey: IOLWZYOIDIJUIL-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 321.38, ALogP 2.29, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CN(CCc1ccccn1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
InChIKey: SQXUDYHUYIZHBG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.46, ALogP 2.49, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: BDLWOGFBCAQGHD-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.43, ALogP 4.41, HBA 5, HBD 2, PSA 91.65, QED 0.46
Compound (SMILES): Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)c(C)c1
InChIKey: TXLQWIKFVYRXDW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3270 nM (pChEMBL 5.485000133514404)
Descriptors: MW 362.48, ALogP 3.46, HBA 3, HBD 1, PSA 52.23, QED 0.77
Compound (SMILES): N#C/C(=C/N1CCOCC1)c1ccccc1
InChIKey: RVDAXHHFWRWCAW-QBFSEMIESA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 214.27, ALogP 1.88, HBA 3, HBD 0, PSA 36.26, QED 0.71
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc(O)cc(-c2ccccc2)n1
InChIKey: ILZQJTDKIRMNMZ-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 343.45, ALogP 3.34, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCCN(Cc2ccccc2F)C1
InChIKey: JTGNGCIGAYRRAG-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 377.92, ALogP 4.87, HBA 2, HBD 1, PSA 18.84, QED 0.47
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SC2Cc3ccccc3C2=O)c(C)c1
InChIKey: VERZUKRHKBWQTC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.45, ALogP 3.49, HBA 6, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)C(c3cccc(OC)c3)N12
InChIKey: OLZASYQVHPLMIC-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 462.51, ALogP 3.56, HBA 9, HBD 0, PSA 93.03, QED 0.61
Compound (SMILES): Cc1ccccc1NCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: NJQVZLUCZGQSOW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.34, ALogP 2.17, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C1c2cccnc2Oc2ccc(Cl)cc2N1Cc1ccc(F)cc1
InChIKey: BAXNUNBQYVPQRX-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 71639 nM (pChEMBL 4.139999866485596)
Descriptors: MW 354.77, ALogP 4.83, HBA 3, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIKey: JVJKQFMIRXQVLM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.62, ALogP 4, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): COCc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)OCO3)c1C#N
InChIKey: RWXCJSFTNPIDMU-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 371.42, ALogP 2.87, HBA 7, HBD 1, PSA 93.47, QED 0.78
Compound (SMILES): CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C
InChIKey: JZEWNXLPVCBZMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.53, ALogP 3.95, HBA 8, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: XGPUIBFXHZBYOR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.47, ALogP 2.86, HBA 6, HBD 2, PSA 78.35, QED 0.63