lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CARVHGXVWRHSRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 335.3, ALogP 1.52, HBA 8, HBD 2, PSA 154.25, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnc3c(-c4ccccc4)c(C)nn3c2C)c(C)c1
InChIKey: MFUWIPGSQIURTD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.55, ALogP 5.42, HBA 5, HBD 1, PSA 62.53, QED 0.45
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1
InChIKey: VGHVIVLQDBWBMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.49, ALogP 3.9, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C)CC3.Cl
InChIKey: XWZXWLZDSTXWMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 216.28, ALogP 2.16, HBA 2, HBD 1, PSA 28.26, QED 0.79
Compound (SMILES): CSc1nc(C)c2c(n1)N(c1ccc(O)cc1)CC2
InChIKey: YAZOUQVIOSTOMH-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 273.36, ALogP 2.91, HBA 5, HBD 1, PSA 49.25, QED 0.67
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)NCc1ccccc1Cl
InChIKey: UFJKNEQHMZDYPI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.93, ALogP 2.6, HBA 4, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)N2CCc3ccccc32)cc1
InChIKey: REFCMCLQZRSZCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.86
Compound (SMILES): CCCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
InChIKey: DGTPXSQAQYUKNA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 2.29, HBA 6, HBD 1, PSA 89.02, QED 0.84
Compound (SMILES): CCOCCCn1c(SCC(=O)Nc2ccccc2OC)nc2c(oc3ccccc32)c1=O
InChIKey: CEUYBNNLJFOMHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 467.55, ALogP 4.31, HBA 8, HBD 1, PSA 95.59, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCO2)c2ccc(F)cc2)cc1OC
InChIKey: GFXMHVLZPZZRJG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 452.5, ALogP 2.33, HBA 6, HBD 1, PSA 94.17, QED 0.63
Compound (SMILES): CCCCCCCCCCCCOC(=O)C[N+](C)(C)C.[Cl-]
InChIKey: KMMVUSKAKLWIGC-UHFFFAOYSA-M
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 286.48, ALogP 4.16, HBA 2, HBD 0, PSA 26.3, QED 0.29
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C
InChIKey: RBUXVFANAZTJEB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 3.09, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): [O-]/[N+](=C/c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: HRFRFKGHIGSDJE-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.67, ALogP 3.74, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: IUDWSLXQPWPEIJ-RMKNXTFCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.46, ALogP 4.21, HBA 5, HBD 0, PSA 45.4, QED 0.54
Compound (SMILES): CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1
InChIKey: ICZKLSCBCLZQOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.42, ALogP 3.28, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QXUJXBSHQRZDJV-SWJZXOISSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 591.66, ALogP 2.71, HBA 13, HBD 0, PSA 152.15, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(C2(O)C[N+](c3ccccc3)=C3SCCN32)cc1.[Br-]
InChIKey: OEVMYNPSHRSOKS-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 2.5, HBA 5, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cc(C4CC4)on3)c2C#N)C1
InChIKey: QHKHYYOCRLMJAA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.49, ALogP 4.89, HBA 5, HBD 1, PSA 78.92, QED 0.84
Compound (SMILES): CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1
InChIKey: WPMJPQMKKGRRTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.23, ALogP 1.26, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): COC(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1
InChIKey: ZCNXLMSUYGCKRU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.36, ALogP 3.64, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCCCC1
InChIKey: AEHYFGORQBPUCZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 436.4, ALogP 1.83, HBA 5, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: GVVBIYWKUFTTPP-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 494.62, ALogP 3.55, HBA 7, HBD 2, PSA 79.32, QED 0.5
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(CO)o3)CC2CCO)cc1C
InChIKey: BYSQYTYFAFIUEY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.48, ALogP 2.16, HBA 6, HBD 2, PSA 69.31, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: DUIMJHGQWFVERX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.43, ALogP 2.63, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NCCCn1ccnc1
InChIKey: BEVIENIODDZCMI-VBKFSLOCSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 418.52, ALogP 2.82, HBA 6, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIKey: HKYAEEMCOZBIIO-VFAVWJHWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.6, ALogP 3.27, HBA 7, HBD 0, PSA 76.15, QED 0.35
Compound (SMILES): O=C(c1ccccc1)N1CCC2(CC1)NCCc1[nH]cnc12
InChIKey: BETVQNNVHGBVPL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.37, ALogP 1.69, HBA 3, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): CCNC(=O)NC(=O)C(C)Sc1nc2ccccc2n1CC(C)C
InChIKey: UTFQXBYKOKPXKI-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 348.47, ALogP 3.02, HBA 5, HBD 2, PSA 76.02, QED 0.79
Compound (SMILES): COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2
InChIKey: XUXBOSSCMLZGTA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 2.54, HBA 4, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(C2=NC(C)(C)N(CC(=O)Nc3ccc(F)c(F)c3)C2=O)cc1
InChIKey: XSUFQRMYWRJWOR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.47, ALogP 4.27, HBA 3, HBD 1, PSA 61.77, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(O)c(OCC)c1
InChIKey: MJZXWGQYRWOMMF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.42, ALogP 3.12, HBA 5, HBD 3, PSA 96.89, QED 0.67
Compound (SMILES): CCOc1ccccc1Nc1ncccc1C(=O)O
InChIKey: JXMBLGUPWTWVTA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 258.28, ALogP 2.92, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1
InChIKey: RGBYGFWMMKGXCU-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 325.39, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CCCCC(=O)Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1
InChIKey: KSRDSOWLWHOOPD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.5, ALogP 2.81, HBA 6, HBD 1, PSA 92.26, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1Cl
InChIKey: CQLZEXCOWYBMAG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.72, ALogP 3.9, HBA 4, HBD 2, PSA 93.5, QED 0.66
Compound (SMILES): O=C(CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1ccc(F)cc1)NC1CCCCC1
InChIKey: XCWQKRZXMUBMQG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.58, ALogP 4.36, HBA 7, HBD 1, PSA 97.56, QED 0.41
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ncccc3C)n2)s1
InChIKey: ZQHYUOOGLVKSQZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.43, ALogP 4.33, HBA 6, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1
InChIKey: LDCMOPHBMFGKCK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 300.36, ALogP 3.09, HBA 5, HBD 0, PSA 64.2, QED 0.63
Compound (SMILES): COc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cncn2)c1OC
InChIKey: IMWZCDSYKVSTTH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 417.47, ALogP 2.95, HBA 6, HBD 1, PSA 85.27, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CCC3)OC(N)=C(C#N)C1c1ccccc1.CN(C)C=O
InChIKey: FUFAYKWOCBYPSA-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 531.64
Compound (SMILES): COc1cc(CN2CCCCCC2)cc([N+](=O)[O-])c1O
InChIKey: WKRUPHVDOOPIGY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.32, ALogP 2.69, HBA 5, HBD 1, PSA 75.84, QED 0.68
Compound (SMILES): O=c1c(-c2ccc3c(c2)OCCO3)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
InChIKey: BAIAFWNWTHLWBX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.42, ALogP 0.41, HBA 10, HBD 4, PSA 148.05, QED 0.43
Compound (SMILES): Oc1ccc(C2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c(O)c1
InChIKey: FOKFNNLNWHNNAP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.83, ALogP 4.35, HBA 6, HBD 3, PSA 88.65, QED 0.62
Compound (SMILES): CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21
InChIKey: QCMAQDLLICUYJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.51, ALogP 2.98, HBA 7, HBD 2, PSA 125.16, QED 0.7
Compound (SMILES): O=C(Cn1cc2c(n1)CCCCC2)Nc1ccc(F)cc1F
InChIKey: QXEGYJBUVVQING-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.33, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COc1ccc(CCCC(=O)NCCc2ccccc2)cc1
InChIKey: GVVCDIFQSSPBLA-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 297.4, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1cccs1)NC1CCCC1
InChIKey: NDBJCGVOOJBEPO-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 221.32, ALogP 2.82, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: GNRUNNQXJIXNHD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.41, ALogP 4.49, HBA 4, HBD 2, PSA 84.22, QED 0.53
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)N(C)CCc3ccccc3)no2)cc1C
InChIKey: QJTNZRLPKZSMHQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.45, ALogP 4.19, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): CCc1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nc2c1
InChIKey: GJSACOGJRXDKLL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.42, ALogP 6.06, HBA 4, HBD 1, PSA 68.27, QED 0.41
Compound (SMILES): CCC(C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N)C1CCS(=O)(=O)C1
InChIKey: OWOWWEZUEFNCMU-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 413.45, ALogP 1.15, HBA 8, HBD 1, PSA 149.91, QED 0.3
Compound (SMILES): CCc1ccc(NC(=O)N(CCCN2CCOCC2)C(C)c2cc3cccc(OC)c3o2)cc1
InChIKey: IZKPTYUIGUTLGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 465.59, ALogP 5.32, HBA 5, HBD 1, PSA 67.18, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCOCC3)c2)cc1
InChIKey: NBBZQKSCNVTTDU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.44, ALogP 2.27, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)CCc2ccncc2)C1
InChIKey: BGWXCNCXTKKRBL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 374.49, ALogP 4.03, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)c1
InChIKey: XUUKDAYLQDZVJZ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.5, ALogP 4.25, HBA 4, HBD 2, PSA 80.42, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1
InChIKey: JJAKCBQQSGCPQA-JSRQGNBESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 425.53, ALogP 0.48, HBA 6, HBD 3, PSA 119.41, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1nncn1C
InChIKey: HIFBDKHQIUFIBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.64, ALogP 5.02, HBA 8, HBD 0, PSA 51.02, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCc1cccs1)C(=O)C(C)O2
InChIKey: QWPWONQYZXXYPL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.41, ALogP 2.49, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): Cc1cc(=S)cc(C)n1CCCn1ccnc1
InChIKey: ZJNOYQKBMKMKHR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.37, ALogP 3.12, HBA 4, HBD 0, PSA 22.75, QED 0.77
Compound (SMILES): CCCN1CCC(NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: QXZQINDZMQDFRZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 276.47, ALogP 3.42, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1ccn2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)o3)nc2c1
InChIKey: FZGRWVOHTWVIPG-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 361.4, ALogP 4.73, HBA 6, HBD 1, PSA 60.93, QED 0.57
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O
InChIKey: SNGLSPGRULDSCX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.58, ALogP 1.92, HBA 8, HBD 1, PSA 98.13, QED 0.4
Compound (SMILES): CCCCNC(=O)C(=O)c1ccccc1NC(C)=O
InChIKey: KLMTYDHOAKKBMC-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.31, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CCCCC(CC)CNC(=O)C1CC=CCC1C(=O)O
InChIKey: CUYCAGPKVMGGHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 281.4, ALogP 2.99, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CC12C=C(/C=C/CCc3ccco3)C(C)(C1)[C@H](CCc1ccco1)CC2=O
InChIKey: HSYVZZKTEPXIFY-ANFJTFJYSA-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 364.49, ALogP 5.93, HBA 3, HBD 0, PSA 43.35, QED 0.61
Compound (SMILES): COC(=O)c1ccc(S(N)(=O)=O)o1
InChIKey: UFSFEYMVAQRARY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 205.19, ALogP -0.29, HBA 5, HBD 1, PSA 99.6, QED 0.67
Compound (SMILES): COc1cccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIKey: GXADDOMJEKODJM-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 424.22, ALogP 6.68, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIKey: AHFFYXGZFWJICT-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 483.83, ALogP 4.5, HBA 5, HBD 1, PSA 42.96, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1c2ccccc2Sc2ccccc21
InChIKey: XKBIHVUBBXVQQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.57, ALogP 5.31, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): Cc1cc(NC(=O)Cn2nc(C)n3cccc3c2=O)ccc1Br
InChIKey: NOCVSHBSMYFNLR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.23, ALogP 2.51, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCN(Cc1ccccc1)C(c1cc2cc(C)ccc2nc1O)c1nnnn1CCOC
InChIKey: KVQTVFZSHHOLIK-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 432.53, ALogP 3.49, HBA 8, HBD 1, PSA 89.19, QED 0.43
Compound (SMILES): Cc1cccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@]3(CC(C)C)C(=O)N(c4cccc(Br)c4)C(=O)N23)c1
InChIKey: ZRMWJQIBNMHZLH-YDCVZUCISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 600.51, ALogP 5.87, HBA 4, HBD 0, PSA 78, QED 0.26
Compound (SMILES): Cc1noc(-c2ccccc2)c1C1(O)CCCCCC1
InChIKey: ZQUQDQWYWFTNCI-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 271.36, ALogP 4.19, HBA 3, HBD 1, PSA 46.26, QED 0.83
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2C)cc1
InChIKey: JWPYVERKKBXXDY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.51, ALogP 2.49, HBA 4, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): CCC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: ZLLYSKLTRBRIIK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.29, ALogP 1.87, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1cccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)c1
InChIKey: STBCNNBWHZGPPB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 308.36, ALogP 4.1, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): Cc1cccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)c1
InChIKey: OAIYXBQEALWRIL-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 = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 416.3, ALogP 5.44, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-c2noc(COc3ccc(Cl)c(C)c3)n2)cc1
InChIKey: UDVWIICGTMGNFK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.92, ALogP 5.47, HBA 6, HBD 1, PSA 86.48, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCCC4=O)ccc3c2=O)c1
InChIKey: NIJYRNJIBALGCS-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482.56, ALogP 2.81, HBA 7, HBD 2, PSA 105.66, QED 0.38
Compound (SMILES): COc1ccccc1CN(C)C(=O)C(c1ccccc1)c1ccccc1
InChIKey: XKKZXGRCVWFSRI-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 345.44, ALogP 4.49, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): COc1cccc(NC(=O)Cc2nnc(SCC(=O)NC(C)c3ccccc3)n2C)c1
InChIKey: GMLLAKCLVRQOJN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.54, ALogP 2.97, HBA 7, HBD 2, PSA 98.14, QED 0.5
Compound (SMILES): COc1cccc(N2C(=O)C3ON(c4ccccc4)C(c4cccs4)C3C2=O)c1
InChIKey: CXQYYROFFWGQCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.46, ALogP 3.81, HBA 6, HBD 0, PSA 59.08, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3cc(Br)cnc3nc2-c2ccc(C)cc2)cc1
InChIKey: DDOAPVLJUQBFRW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.28, ALogP 5.74, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NCCSc2ccc(Br)cc2)cc1
InChIKey: LIXIZHYCTFFJPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.42, ALogP 3.33, HBA 4, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): CC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C
InChIKey: ZIJFJKIWFDRCRB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.37, ALogP 3.65, HBA 6, HBD 1, PSA 67.77, QED 0.75
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4ccc(C)cc4)n3)C2=O)cc1
InChIKey: NUKGJJAJXIOACO-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 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(/C=C/c1c(Cl)nc2ccccn12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZDPCOGGEGGHFGF-CMDGGOBGSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 384.84, ALogP 3.49, HBA 4, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(Br)cn2)cc1
InChIKey: TUMHTHIBYJWBHQ-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 392.26, ALogP 4.52, HBA 4, HBD 0, PSA 47.78, QED 0.5
Compound (SMILES): Cc1cc(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c(C)c(C)c(=O)oc2c1
InChIKey: BFSSPATXOKBRLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.93, ALogP 4.1, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): CC1CCCCC1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
InChIKey: HGGLJZHJORROKK-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 333.82, ALogP 2.69, HBA 5, HBD 1, PSA 72.7, QED 0.93