lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCSc1ccncn1)c1ccccc1
InChIKey: LJYVVKASBVLJRS-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 245.31, ALogP 1.96, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): O=C1CCCN1CCCNc1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: VBEUQMPYPQBFCW-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 366.49, ALogP 1.68, HBA 5, HBD 1, PSA 82.61, QED 0.74
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: ZEFHIQFKEGAJAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.33, ALogP 3.79, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)cc1
InChIKey: LWKXKDSRUIRUIF-GDNBJRDFSA-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 279.3, ALogP 3.55, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(C2CCCCC2)c2nc3ccccc3nc21
InChIKey: JFZOPEPMWLNULG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.53, ALogP 4, HBA 6, HBD 0, PSA 66.4, QED 0.66
Compound (SMILES): CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: AIRYYAGSJFNMQB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.46, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CCN1C(=O)C(=Cc2c(C)n(CC(=O)NCC3CCCO3)c3ccccc23)C(=O)N(CC)C1=S
InChIKey: UVGRSQAMBOXTPG-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 482.61, ALogP 2.62, HBA 6, HBD 1, PSA 83.88, QED 0.37
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(OC)c1
InChIKey: URMJAAZIFVSQEI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.45, ALogP 4.31, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): O=C1Nc2ccccc2C1Cc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: QIAMVYAWUXHATM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 367.41, ALogP 3.66, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)cc1Cl
InChIKey: MQHQEURIFVBIDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.86, ALogP 4.58, HBA 5, HBD 1, PSA 57.06, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: YYYNAOJCBJFHPA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.29, ALogP 2.58, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: IBFLIVBYSYFARP-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 490.67, ALogP 5.46, HBA 3, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: RNICTNUYXXTODW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.52, ALogP 5.07, HBA 7, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccoc3C)o2)CC1
InChIKey: YZBGMCRGUVPUHK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.49, ALogP 3.09, HBA 8, HBD 0, PSA 84.84, QED 0.57
Compound (SMILES): COc1cccc(C(=O)c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)c1
InChIKey: HJUKHIZHLLMBKR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.44, ALogP 1.71, HBA 5, HBD 2, PSA 83.66, QED 0.55
Compound (SMILES): CCOc1ccc(N2C(=O)c3ccccc3C2O)cc1
InChIKey: HWRWSDYSDPKSHK-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 269.3, ALogP 2.74, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccc(Cl)cc1
InChIKey: WHJJKSAHQABDSD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 263.73, ALogP 3, HBA 2, HBD 2, PSA 46.06, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: MIQHZDDIKACMHJ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 12648.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.77, ALogP 4.09, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COC(=O)c1scc(C)c1NC(=O)/C=C/C(=O)O
InChIKey: JZLVUBIVNHGGCA-ONEGZZNKSA-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 269.28, ALogP 1.42, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): Cc1ccc(-n2nnnc2SCCNS(=O)(=O)c2ccccc2)cc1C
InChIKey: KPJHZFZGFITSAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.51, ALogP 2.35, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: UVSQVOYSMPQLMW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.38, ALogP 5.66, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): O=C1N=C(Nc2ccccc2)SC1Cc1cccc(Cl)c1Cl
InChIKey: YTINGRSICPDNLG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.26, ALogP 4.65, HBA 3, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIKey: ITWWNYCJKARHNF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.43, ALogP 1.69, HBA 7, HBD 1, PSA 103.4, QED 0.74
Compound (SMILES): S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1
InChIKey: KNKOSBLAZUXOAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.25, ALogP 3.72, HBA 3, HBD 0, PSA 25.61, QED 0.77
Compound (SMILES): N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc7c(c6)OCO7)C(=O)[C@@H]45)[C@H]23)cc1
InChIKey: ZWSOCJIEOMTHPH-PUGIJZQRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.44, ALogP 2.49, HBA 8, HBD 0, PSA 110.45, QED 0.65
Compound (SMILES): Cc1csc(NC(=O)CSc2nccn2C)n1
InChIKey: MBHSRGZHXVUKHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 268.37, ALogP 1.92, HBA 6, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: QJNYENHUMXSMRP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.42, ALogP 3.16, HBA 8, HBD 0, PSA 70.13, QED 0.48
Compound (SMILES): O=c1c2ccccc2nnn1COc1ccc(F)cc1Cl
InChIKey: KSGSVAVYHGQEJB-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 305.7, ALogP 2.62, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): CN(C)c1ccc(C2N(c3ccc(F)cc3)C(=O)C3CCCN32)cc1
InChIKey: BONOHCDZWITKNP-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 49362 nM (pChEMBL 4.309999942779541)
Descriptors: MW 339.41, ALogP 3.4, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): CCCn1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)nc2ccccc21
InChIKey: IKQXQSPZBBKREC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.47, ALogP 3.72, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): CCC(C)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: KZZDZDBAJIZPCE-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 359.41, ALogP 1.83, HBA 7, HBD 1, PSA 73.85, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: ZDSHJOVCTYCHHH-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 333.37, ALogP 1.43, HBA 6, HBD 2, PSA 97.39, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2NC(=O)COc2ccc(C)cc2)cc1
InChIKey: WYSBGFBVCVWWQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.56, ALogP 6.01, HBA 4, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)Cc2ccco2)c1
InChIKey: NJGBPKGHWHJMCW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.52, ALogP 3.09, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl
InChIKey: DZNSSVMORJLCSW-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 312.23, ALogP 3.88, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CN(C)CC(C(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: BLOKTSBTOMCITO-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 253.35, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): COc1cc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)ccc1O
InChIKey: UYRFCBZILYXXIW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.38, ALogP 2.57, HBA 6, HBD 4, PSA 107.89, QED 0.57
Compound (SMILES): CC1=NOC(=O)/C1=C/c1ccc(O)c(Br)c1
InChIKey: NLTRULBTOUWPBN-XBXARRHUSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4774.29 nM (pChEMBL 5.321000099182129)
Descriptors: MW 282.09, ALogP 2.47, HBA 4, HBD 1, PSA 58.89, QED 0.64
Compound (SMILES): N#C/C(=C(/S)Nc1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: DQRVGPXPIGXDIJ-ZZEZOPTASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.5, ALogP 3.34, HBA 8, HBD 2, PSA 79, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PHLOBCWUSNGYBP-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 385.44, ALogP 3.28, HBA 6, HBD 0, PSA 85.04, QED 0.56
Compound (SMILES): COc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1
InChIKey: STWAVLNHEPMFIF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: SFWCSCJFJHHZJB-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 419.51, ALogP 3, HBA 7, HBD 1, PSA 74.41, QED 0.7
Compound (SMILES): CC1=C(C#N)CCC(=O)N1Cc1ccc(C)cc1
InChIKey: AWCIGKDESOWGDY-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 240.31, ALogP 2.92, HBA 2, HBD 0, PSA 44.1, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCSCc3ccccc3F)CC2)cc1
InChIKey: LTSHDMVFUMGZPB-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 388.51, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): Cc1nn(C2CCCO2)c(=O)nc1N
InChIKey: IPONITHBHJHMJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 196.21, ALogP -0.16, HBA 6, HBD 1, PSA 83.03, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccccc2)n(C)c1=O
InChIKey: ORSGSQDPGDEPAR-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 422.45, ALogP 0.92, HBA 9, HBD 2, PSA 116.09, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)C2CC(c3ccc(F)cc3)=NO2)cc1
InChIKey: UJAGMSMITAZBSP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.32, ALogP 3.27, HBA 3, HBD 1, PSA 50.69, QED 0.95
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JPBKNUDDZYTAGR-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 332.4, ALogP 4.21, HBA 3, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): NC(=O)C1CNc2ccccc2O1
InChIKey: HFMCIPVAQHTOPB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 178.19, ALogP 0.34, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccccc1
InChIKey: VJNANIFGAGIJST-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.4, ALogP 4.17, HBA 4, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2O)cc1
InChIKey: NMWUAZBKUCUGGK-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 286.72, ALogP 3.26, HBA 4, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1
InChIKey: ACOPSVRRGZARKA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.34, ALogP 2.2, HBA 6, HBD 1, PSA 74.32, QED 0.88
Compound (SMILES): Cc1cccc(N2CCCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
InChIKey: YLYASWQKXBYNBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.51, ALogP 1.08, HBA 9, HBD 0, PSA 77.53, QED 0.62
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)N1CCc2ccccc21
InChIKey: QTVUYCZKUFVJIQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.43, ALogP 3.22, HBA 5, HBD 0, PSA 58.98, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1C
InChIKey: YVSXGABLBLWJKJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.36, ALogP 3.55, HBA 3, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): Cc1ccsc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)C1CC1
InChIKey: CLBZEKNIKCAJHQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.61, ALogP 4.84, HBA 4, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)N1CCN(c2ncccn2)CC1
InChIKey: KRVSBHIJAMVEQE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.4, ALogP 3.23, HBA 4, HBD 1, PSA 44.62, QED 0.5
Compound (SMILES): CC(Oc1ccc(Br)cc1Cl)C(=O)Nc1ccncc1
InChIKey: MAPQYSWALMKIDP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.62, ALogP 3.9, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: MNCQCCQZOQVQKT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2cccs2)c1
InChIKey: XVMMHHMFPNDZJZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.37, ALogP 1.16, HBA 6, HBD 3, PSA 105.76, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CS(=O)(=O)CC(=O)Nc3cccc(C(C)=O)c3)c(C)o2)cc1
InChIKey: RHRMVBDOXPKOMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.49, ALogP 3.41, HBA 7, HBD 1, PSA 115.57, QED 0.53
Compound (SMILES): Cc1c(Br)c(-c2nnc(S)n2Cc2ccco2)nn1C
InChIKey: PRCIPJYATKXWLA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.23, ALogP 2.68, HBA 7, HBD 1, PSA 61.67, QED 0.73
Compound (SMILES): CCCn1c(C)cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c1C
InChIKey: WDUMYNCXNRSIJV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.4, ALogP 2.58, HBA 5, HBD 1, PSA 85.4, QED 0.52
Compound (SMILES): CCOC(=O)C(C)Sc1nc(O)c2cnn(-c3ccc(C)cc3)c2n1
InChIKey: VIUOLGWNRMJUPH-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 358.42, ALogP 2.87, HBA 8, HBD 1, PSA 90.13, QED 0.43
Compound (SMILES): CCOc1ccc(NC(=O)N2CC=C(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: PNNCMAOLQWJKDK-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 378.43, ALogP 3.92, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: OENWNEXPHLZYGC-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 438.42, ALogP 2.07, HBA 8, HBD 3, PSA 98.61, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: USJLSKUJLJCMPX-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 424.88, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1
InChIKey: RFWGFMJUJYHATD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.36, ALogP 3.17, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2csc(C(N)=O)c2)c1
InChIKey: CHFVXIAAYLFLOT-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 310.4, ALogP 2.21, HBA 4, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nc(O)c2sc(=S)n(-c3ccccc3)c2n1
InChIKey: GMCYFEQRZKIATC-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 35640 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.49, ALogP 3.57, HBA 9, HBD 1, PSA 77.24, QED 0.31
Compound (SMILES): NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: MQYHQKZJYSYJNN-KKUMJFAQSA-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 634.38, ALogP -0.79, HBA 9, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CSc1nsc(SC)c1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: JPLSPRMSBDOXEW-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 417.6, ALogP 2.6, HBA 7, HBD 2, PSA 88.16, QED 0.51
Compound (SMILES): CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIKey: SXWKTUITQAVEGZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.67, ALogP 4.72, HBA 6, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): CSc1nc(N(C)NC(=O)c2ccc(F)cc2)c2ccccc2n1
InChIKey: UWAKWBFJAQNHDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.4, ALogP 3.27, HBA 5, HBD 1, PSA 58.12, QED 0.45
Compound (SMILES): COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIKey: QLJFBDRHHQRZQF-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 413.5, ALogP 3.58, HBA 5, HBD 0, PSA 76.82, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-]
InChIKey: NAIPTMVXYHGCCL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.43, ALogP 4.16, HBA 7, HBD 1, PSA 115.77, QED 0.29
Compound (SMILES): O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CCCCC1
InChIKey: HRAJIKVGENOYQT-RAXLEYEMSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.2, ALogP 3.08, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1
InChIKey: ZPIKMXAFWBGFJV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 280.33, ALogP 1.87, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)NCCc1ccc(Cl)cc1
InChIKey: UXSNMGTYHXAAEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.8, ALogP 2.93, HBA 6, HBD 1, PSA 107.25, QED 0.49
Compound (SMILES): Cc1ccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1C
InChIKey: GEBSQEBQKCCCFD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.96, ALogP 5.03, HBA 5, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1
InChIKey: QUEKNWOMZRTGFZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.54, ALogP 1.66, HBA 9, HBD 1, PSA 111.87, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)CC2)cc1
InChIKey: VCTCQDJWOIOJCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 409.45, ALogP 2.06, HBA 7, HBD 0, PSA 93.62, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1csc(-c2ccncc2)n1
InChIKey: IZLMOKXOUIWIFF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 482.49, ALogP 6.04, HBA 5, HBD 2, PSA 83.98, QED 0.36
Compound (SMILES): Oc1c2c(nc3c(-c4cccc5ccccc45)cnn13)CCC2
InChIKey: GLRQOPBFYAUCRB-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 301.35, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cccc3C)C2)cc1
InChIKey: ANXQJSVQYXQAAT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2cn(C)nc2C)C2=C(O)CCCC2=N1
InChIKey: QTFNHWUXQGIMIC-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 377.45, ALogP 3.57, HBA 6, HBD 2, PSA 92.4, QED 0.86
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(Br)c1
InChIKey: YASUVFLTLOHPIA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.22, ALogP 2.48, HBA 4, HBD 0, PSA 71.52, QED 0.77
Compound (SMILES): COc1ccccc1C(CCNCc1ccccc1)c1ccc(OC(C)C)cc1
InChIKey: MSYMTZURVQYITF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.54, ALogP 5.79, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: OZHGRZAHCQCAIX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 35688 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCOC(=O)C(C)Oc1ccc(OCc2ccccc2)cc1
InChIKey: LMKYBAPDSOHWRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.35, ALogP 3.6, HBA 4, HBD 0, PSA 44.76, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1
InChIKey: FPMBWSWPBUTVSU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.77, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F
InChIKey: JKAHTWOLXMNQCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIKey: OERQCPUSQKLWFE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 473.42, ALogP 5.81, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: XYCRGHZUYYQGRO-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69509 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 423.4, ALogP 2.46, HBA 7, HBD 1, PSA 84.9, QED 0.61