lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(Nc2ccccc2)=NC[C@@H]1Cc1ccccc1
InChIKey: KOTALEHOWVXPKS-KRWDZBQOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.39, ALogP 3.4, HBA 3, HBD 1, PSA 27.63, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: WADSYOOOIPIAST-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.69, ALogP 5.66, HBA 6, HBD 1, PSA 79.7, QED 0.41
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3cnccn3)cc2)CC1
InChIKey: CZXDVLDIYPLPAX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.39, ALogP 1.87, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNCc1cccc([N+](=O)[O-])c1
InChIKey: AEGHPDOHLIEGAK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.37, ALogP 4.62, HBA 4, HBD 2, PSA 80.19, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N(C)Cc1c(C)nn(C)c1C
InChIKey: UYJFVKCIYRPRHN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.82, ALogP 3.36, HBA 4, HBD 1, PSA 59.39, QED 0.93
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2CC2CCCO2)cc1
InChIKey: KFUBYNQHTCRETD-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 466.56, ALogP 4.15, HBA 8, HBD 2, PSA 106.34, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)cc3)n2)cc1
InChIKey: AOZLPKVXURYADP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 377.47, ALogP 4.53, HBA 7, HBD 0, PSA 69.63, QED 0.48
Compound (SMILES): Cl.OCCNCc1cc(Br)ccc1OCc1ccccc1Cl
InChIKey: HFFDPZLYDBIMKW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.67, ALogP 3.76, HBA 3, HBD 2, PSA 41.49, QED 0.73
Compound (SMILES): Cc1cccc(C)c1OCc1cc(C(=O)N2CCCCCCC2)no1
InChIKey: ZIHGXOJSXNJHJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.44, ALogP 4.28, HBA 4, HBD 0, PSA 55.57, QED 0.83
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UMTKBYPHRKKZAH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.28, ALogP 3.3, HBA 6, HBD 0, PSA 107.76, QED 0.42
Compound (SMILES): Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)NCc2ccc(F)cc2)cc1C
InChIKey: ICXFQPYERQYSHA-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.45, ALogP 3.26, HBA 5, HBD 1, PSA 68.92, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1OC
InChIKey: CIDJKLZWZDAFEF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.54, ALogP 3.09, HBA 8, HBD 1, PSA 106.79, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HYMXHDGMQFWQFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.91, ALogP 2.69, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): COc1ccc(OCC(O)CNC(=O)c2cccs2)cc1
InChIKey: LRWQFNMNDGTUKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 307.37, ALogP 1.93, HBA 5, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): COCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: GZRXANVVHPPAQY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 1.71, HBA 5, HBD 1, PSA 73.22, QED 0.94
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccncc1
InChIKey: MEVFOXKUDRIVLT-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 25294 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.23, ALogP 2.06, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2nccs2)o1
InChIKey: WXPPKRVWDCVHPH-SNAWJCMRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.28, ALogP 2.7, HBA 4, HBD 1, PSA 55.13, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NCCS(=O)(=O)N2CCCCCC2)c1
InChIKey: GQTRNDATKDNSFX-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 340.45, ALogP 1.63, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cc(C)cc(C)c3O)[nH]n2)cc1
InChIKey: AZXKMZCQUTZXJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.41, ALogP 3.34, HBA 4, HBD 3, PSA 87.24, QED 0.66
Compound (SMILES): CCc1nc(C)cc(N)c1OCc1ccccc1.Cl.O
InChIKey: HNNIWIRESFREJW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 3.11, HBA 3, HBD 1, PSA 48.14, QED 0.9
Compound (SMILES): CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1
InChIKey: WUEZJBYCAQJJHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.51, ALogP 2.86, HBA 6, HBD 0, PSA 77.32, QED 0.61
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)OC(C)C)o1
InChIKey: JPVHWAGAKDIJQI-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 308.36, ALogP 2.79, HBA 7, HBD 0, PSA 74.45, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: HOVHYFQFZWILHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.39, ALogP 2.33, HBA 5, HBD 2, PSA 96.55, QED 0.73
Compound (SMILES): COc1ccc(-n2c(=O)c3c4c(sc3n3c(C)nnc23)COC(C(C)C)C4)cc1
InChIKey: HNASEONELFJYMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 3.51, HBA 8, HBD 0, PSA 70.65, QED 0.52
Compound (SMILES): O=C(NN1C(=O)C2C3C=CC(O3)C2C1=O)c1cccc(O)c1
InChIKey: UBBPRYCMHMVSJU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.27, ALogP -0.02, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): Cn1c(SCC(=O)NCCNC(=O)CSc2nnc(C(F)(F)F)n2C)nnc1C(F)(F)F
InChIKey: UIDVYDPIUZXFED-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 506.46, ALogP 1.1, HBA 10, HBD 2, PSA 119.62, QED 0.29
Compound (SMILES): C=C(C)C(=O)/C=C/CCC/C=C/C(=O)OCC
InChIKey: HXCNGCDTAVNVNS-GFULKKFKSA-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 236.31, ALogP 2.98, HBA 3, HBD 0, PSA 43.37, QED 0.37
Compound (SMILES): COCCCNC(=O)CSc1ccc(Cl)cc1
InChIKey: KNNCOGLDKPJCHD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.79, ALogP 2.58, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIKey: QAHCHBQWSGRIGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.29, ALogP 1.56, HBA 5, HBD 2, PSA 114.91, QED 0.49
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(N3C(=O)C4CC=C(C)CC4C3=O)cc2)c1
InChIKey: KNVNFLGDHMPQIF-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 420.47, ALogP 3.8, HBA 5, HBD 1, PSA 84.94, QED 0.59
Compound (SMILES): N=c1oc2ccccc2cc1-c1nc(-c2ccccc2)cs1
InChIKey: ZSKCVLRZLOTPNS-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 = 5967.2 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.37, ALogP 4.7, HBA 4, HBD 1, PSA 49.88, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1OCCOCCN(C)C.O=C(O)C(=O)O
InChIKey: OXNXIWKEKLLARA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.21, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1
InChIKey: XGIPRSUYSPWCFE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.47, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)C(C)(C)C)cc1
InChIKey: GTZUEKHLXIMLGP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.4, ALogP 0.7, HBA 6, HBD 2, PSA 110.8, QED 0.66
Compound (SMILES): O=C(NCc1nnc(SCC(=O)N2CCOCC2)o1)c1c(F)cccc1Cl
InChIKey: NFXXRJKPEMGZEL-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 414.85, ALogP 1.74, HBA 7, HBD 1, PSA 97.56, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)c2nc3nc(C)cc(C)n3n2)s1
InChIKey: OSJIHZZCXQYIBZ-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 335.42, ALogP 1.96, HBA 9, HBD 1, PSA 97.96, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCCc2ccccc21)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2
InChIKey: FMCKDRFGZSJIGY-YMSRPXOMSA-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 536.38, ALogP 5.67, HBA 6, HBD 1, PSA 83.09, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCCc2ccccc21
InChIKey: UBGKGWPGEBASCY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.4, ALogP 3.04, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21)c1ccccc1
InChIKey: XABXHDIZVWKSEZ-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 381.36, ALogP 5.3, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CN1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIKey: QJXVCACSGJSKAR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.27, ALogP 0.89, HBA 6, HBD 0, PSA 109.83, QED 0.6
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1
InChIKey: POQFUCXORUYFTB-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 484.48, ALogP 6.24, HBA 2, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: DWGQJSSCAHGCJB-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 355.44, ALogP 5, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCC2=O
InChIKey: GHUPGGYDRVSZSW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 189.21, ALogP 1.77, HBA 2, HBD 1, PSA 46.17, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YWGHGCJAMJLCIC-JXMROGBWSA-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 421.93, ALogP 4.77, HBA 4, HBD 0, PSA 49.58, QED 0.59
Compound (SMILES): CCn1c(Nc2ccccc2Cl)nc2ccccc21
InChIKey: MHOCJHBSAKXKOB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.75, ALogP 4.45, HBA 3, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](C)C(=O)OC(C)(C)C)cc1
InChIKey: WBISOWJUAJRSMF-LBPRGKRZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.43, ALogP 2.43, HBA 5, HBD 3, PSA 113.18, QED 0.7
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: KFOIMEZCUSFLNA-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 483.61, ALogP 2.36, HBA 7, HBD 1, PSA 105.25, QED 0.58
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccccc2)CC1.Cl
InChIKey: CQPOLJWPNDPZOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.56, ALogP 2.9, HBA 7, HBD 0, PSA 59.31, QED 0.65
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)s1
InChIKey: XMZDGQCFQQOALE-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 360.48, ALogP 1.49, HBA 5, HBD 2, PSA 106.33, QED 0.84
Compound (SMILES): CCCC(=O)Nc1nnc(-c2ccco2)s1
InChIKey: ODFFBOFWIMRVHN-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 237.28, ALogP 2.54, HBA 5, HBD 1, PSA 68.02, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC(C)C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-]
InChIKey: JPTIVFVHGKPGPT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 533.56, ALogP 5.04, HBA 7, HBD 2, PSA 144.71, QED 0.18
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1
InChIKey: HNOMQERPFHOANT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.4, ALogP 2.62, HBA 4, HBD 1, PSA 76.44, QED 0.91
Compound (SMILES): CCOC(=O)CN(Cc1sccc1C)C(=O)Nc1ccc(OC)cc1OC
InChIKey: SYKZNWNZSICUTM-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 392.48, ALogP 3.67, HBA 6, HBD 1, PSA 77.1, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)C1CCC(=O)N(CCCN2CCCC2=O)C1
InChIKey: JSYNBVFEOPMKSK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 371.48, ALogP 1.6, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CSc2n[nH]c3c4ccccc4nc-3n2)CC1
InChIKey: KWIDGSFXYWBHSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.81, HBA 5, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): CCN1C(=O)/C(=C/Nn2cnnc2)SC1=S
InChIKey: NCJKKWOZBYFFDS-UTCJRWHESA-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 255.33, ALogP 0.54, HBA 7, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): O=C1CCCC/C1=C/Nc1ccc(C(=O)O)cc1
InChIKey: PWYHWFYLCYYBNO-LUAWRHEFSA-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 245.28, ALogP 2.82, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: NMCLTLDMKHGOQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.52, ALogP 3.02, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(NC(=O)c1cc(COc2c(F)cccc2F)on1)c1cnn(-c2ccccc2)c1
InChIKey: GTGQKTZROJKSIA-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 424.41, ALogP 4.21, HBA 6, HBD 1, PSA 82.18, QED 0.48
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NC(C)c3ccccc3)nn2c1C
InChIKey: JEEDNOQHEAKDFB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.59, ALogP 4.61, HBA 6, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1OC
InChIKey: HPTZLVLKZUMCID-KPKJPENVSA-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 350.4, ALogP 0.91, HBA 6, HBD 1, PSA 105.49, QED 0.63
Compound (SMILES): COc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIKey: BOQRXNAAYVHGSM-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 416.55, ALogP 4.69, HBA 6, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): C=CCOc1ccc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: OWGPFWJXFNKEGD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 337.38, ALogP 2.69, HBA 5, HBD 1, PSA 65.26, QED 0.73
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: HRWXGUUUFKUJDX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 3.98, HBA 6, HBD 1, PSA 104.33, QED 0.64
Compound (SMILES): CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nnc1-c1cccs1
InChIKey: QIDUANAYBVXORJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.55, ALogP 3.89, HBA 10, HBD 1, PSA 107.96, QED 0.38
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: COAYRPMKQRCDKE-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 486.53, ALogP 3.04, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Oc5ccccc5)cc4)n3n2)c1
InChIKey: WBVKUQJIMDJCSE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 490.61, ALogP 5.08, HBA 7, HBD 1, PSA 85.59, QED 0.33
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1
InChIKey: HTVQJHUZCUMWNI-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 432.85, ALogP 4.23, HBA 8, HBD 1, PSA 128.23, QED 0.25
Compound (SMILES): O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NCc1ccco1
InChIKey: BMNSKPWPRRLUKK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.44, ALogP 3.15, HBA 6, HBD 1, PSA 72.95, QED 0.66
Compound (SMILES): COc1ccc(Oc2ccccc2C=O)cc1
InChIKey: ZPGJUBFCROCTOT-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 228.25, ALogP 3.3, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C(C)CC)C1=O
InChIKey: UVOSUWLLKRUOTH-PDGQHHTCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 543.67, ALogP 2.26, HBA 10, HBD 1, PSA 113.32, QED 0.32
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: HBOBNXMUMHMWBU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.52, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCCOC)cc1
InChIKey: MKCRZWNPTRQNFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 441.51, ALogP 2.42, HBA 8, HBD 1, PSA 99.52, QED 0.24
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCC(CNS(=O)(=O)c4cccs4)CC3)CC2)c1C
InChIKey: YIMFJYITHWJVMF-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 475.68, ALogP 3.8, HBA 5, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: ZRUSHSJCBMWWLH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.43, ALogP 2.28, HBA 6, HBD 2, PSA 96.97, QED 0.73
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O
InChIKey: SUSAFVMLGPLVFT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.38, ALogP 2.06, HBA 5, HBD 1, PSA 84.94, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)C2CCOC2)no1
InChIKey: OVTXTPGAYQRUOH-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 366.8, ALogP 2.78, HBA 6, HBD 0, PSA 74.03, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CCN(C(=O)C2CC2)C3CCC1
InChIKey: VUFZGYDWSOSQLG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 294.4, ALogP 3.58, HBA 2, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2c(C)nc3ccccn23)cc1C
InChIKey: YFIUPJAXWIQKBU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.34, ALogP 3.51, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CCOc1c(CNCCCSc2nc(C)cc(C)n2)cccc1OC.Cl
InChIKey: WPACFHPWMAPDGU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.51, ALogP 3.77, HBA 6, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): O=C(CCc1nnc(CCCCc2ccccc2)o1)NC(c1cccnc1)C(F)(F)F
InChIKey: PCEODICVYKPFKQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.45, ALogP 4.38, HBA 5, HBD 1, PSA 80.91, QED 0.48
Compound (SMILES): CCOc1cccc(NC(=O)c2cccc(F)c2)c1
InChIKey: PUWNIQDRSMFSGS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cc1ccc(CC(=O)NCc2nc(-c3ccccc3)no2)cc1
InChIKey: IHRCRYRBAUMRGM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 2.9, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1cccc(OCCCC(=O)NC(C)C)c1
InChIKey: XTBPRXAGULSIKT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.33, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2c(C)cccc2s1
InChIKey: LJSXONLFGHBGJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.42, ALogP 3.97, HBA 5, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): COc1c(C)cccc1C(=O)Nc1ccc(CN2CCOCC2)cc1
InChIKey: DZOUUKYQLDDNKN-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 340.42, ALogP 3.09, HBA 4, HBD 1, PSA 50.8, QED 0.91
Compound (SMILES): O=C(c1ccccc1)c1cccn1CC(=O)N1CCc2ccccc2C1
InChIKey: AEOFOUVSTALKLH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.41, ALogP 3.3, HBA 3, HBD 0, PSA 42.31, QED 0.68
Compound (SMILES): CCOC(=O)Nc1sc(C)c(C)c1C(N)=O
InChIKey: GADAAZZNAYPSEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 242.3, ALogP 2.03, HBA 4, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): O=C(OCC(=O)N1CCCC1)c1cncc(Br)c1
InChIKey: LEANDTJCPHSWLM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.15, ALogP 1.62, HBA 4, HBD 0, PSA 59.5, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ncc(Cl)c(Cl)c1Cl
InChIKey: SUOWMZPHLVFWFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.66, ALogP 4.81, HBA 5, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): COc1ccccc1NCc1cc(=O)oc2c(C)c(O)ccc12
InChIKey: FMWMLMUCOOJHSQ-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 311.34, ALogP 3.43, HBA 5, HBD 2, PSA 71.7, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: LVDNEEHJNOORQI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.65, ALogP 5.29, HBA 9, HBD 1, PSA 107.73, QED 0.29
Compound (SMILES): COc1ccc(OC)c(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)c(C)o2)c1
InChIKey: XFSGKMVVUVLIOA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.46, ALogP 3.22, HBA 7, HBD 0, PSA 81.18, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC
InChIKey: XWAGBYQTXAOYOH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.43, ALogP 3.4, HBA 5, HBD 1, PSA 77.77, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(nc3sccn32)s1
InChIKey: CATGYEMZWVBEBS-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 347.85, ALogP 4.19, HBA 5, HBD 1, PSA 46.4, QED 0.6
Compound (SMILES): CCc1cc2c(cc3c(=O)n(CC(=O)NCCc4ccc(OC)c(OC)c4)ncn32)s1
InChIKey: ZIVUMYLKZJDCPY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 440.53, ALogP 2.65, HBA 8, HBD 1, PSA 86.86, QED 0.46