lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1ccc(C(=O)c2ccccc2C(=O)OC2CCOC2=O)cc1OCCC
InChIKey: APUOHHVGNOQUIR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.47, ALogP 3.97, HBA 7, HBD 0, PSA 88.13, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccnc1
InChIKey: TYQNJGXZNGEFHV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.85, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)NC(=O)NC1CCCC1
InChIKey: TYSJVCDYOIRGSY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.1, ALogP 3.36, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: WSWJFEICCMKCOP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.62, ALogP 2.12, HBA 6, HBD 0, PSA 101.79, QED 0.55
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(N4C(=O)NC5CC4(C)Oc4ccccc45)cc3)CC2)cc1
InChIKey: VTSTYWHECDLJQV-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 498.58, ALogP 4.43, HBA 5, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): Cc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc32)cc1
InChIKey: LWYDHIFSDUAOND-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.48, ALogP 4.25, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CCNC(=O)C(C)Sc1ccc(Cl)cc1
InChIKey: ZCCYGQFGOGPHOD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.76, ALogP 2.96, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CCCCC1
InChIKey: GCHSMGRXPPYJBH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.65, ALogP 3.51, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12
InChIKey: MPCQIKPKBIYEQZ-STRHZHEZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.51, ALogP 1.7, HBA 8, HBD 2, PSA 117.89, QED 0.51
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C
InChIKey: WTJRXJLKPGKDKQ-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 397.88, ALogP 2.99, HBA 4, HBD 2, PSA 99.34, QED 0.76
Compound (SMILES): Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccc(F)cc2)n1
InChIKey: HJJKYEUAWUOBIK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.36, HBA 7, HBD 3, PSA 123.99, QED 0.65
Compound (SMILES): Cc1ccc(O)c(NC(=O)c2noc(C(C)C)c2[N+](=O)[O-])c1
InChIKey: RTFOTYYCYUJGEH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.29, ALogP 2.97, HBA 6, HBD 2, PSA 118.5, QED 0.51
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: XDTVKLGGNGEFCO-NPZNXQLHSA-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 470.53, ALogP 3.94, HBA 6, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(CC(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1
InChIKey: HCIYZCVSPKOWKO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 37960 nM (pChEMBL 4.420000076293945)
Descriptors: MW 521.6, ALogP 3.54, HBA 7, HBD 2, PSA 138.43, QED 0.43
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3C(F)(F)F)n2)c(OC)c1
InChIKey: LHCDSAKFDXJKMH-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 389.38, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1O
InChIKey: CHZHRZHZBMMJDE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  1832.42 nM (pChEMBL 5.736999988555908)
Descriptors: MW 389.45, ALogP 3.82, HBA 4, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): COc1cc(C)ccc1OCCSc1nc2ccc(NC(=O)c3ccccc3F)cc2s1
InChIKey: KXUVSXVNYVXYKS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.58, ALogP 6.18, HBA 6, HBD 1, PSA 60.45, QED 0.25
Compound (SMILES): CCN(CC)C1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1
InChIKey: SLJHPRHZGKPJBE-SSZFMOIBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 3.37, HBA 4, HBD 0, PSA 49.05, QED 0.81
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])sc1NC(=O)CC
InChIKey: KQQFAYFEDBTVKW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 272.28, ALogP 2.18, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Cc1nnc(SCC(=O)Nc2nsc(-c3ccccc3)n2)s1
InChIKey: QADUGIDYASWXRL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.47, ALogP 3.1, HBA 8, HBD 1, PSA 80.66, QED 0.71
Compound (SMILES): Cc1nc2ccc(NC(S)=NC(C)C)cc2nc1C
InChIKey: CXAMYPBJFXANPO-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 274.39, ALogP 3.35, HBA 3, HBD 2, PSA 50.17, QED 0.5
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCN1Cc1ccco1
InChIKey: WEDRYHUOBLBFGW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.39, ALogP 1.7, HBA 8, HBD 0, PSA 78.2, QED 0.53
Compound (SMILES): CNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: MRLFYPMAPNGUIL-NNHNJENNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.49, ALogP 4.06, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(C(S)=Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: IGJANQFWOKKREA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.53, ALogP 2.08, HBA 5, HBD 2, PSA 88.23, QED 0.46
Compound (SMILES): Oc1ccc(CNCc2ccccc2F)c2cccnc12
InChIKey: VILQDNNEBSCKDP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: MALDI-TOF-MS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 21240 nM (pChEMBL 4.670000076293945)
Descriptors: MW 282.32, ALogP 3.37, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): COC(=O)NC(c1cccc(C)c1)[C@]1(C(C)=O)CCOC1=O
InChIKey: DMRVKMDMEMTDRX-FQNRMIAFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 305.33, ALogP 1.91, HBA 5, HBD 1, PSA 81.7, QED 0.68
Compound (SMILES): CC1CC(C)CN(CCOc2cccc(Cl)c2Cl)C1.O=C(O)C(=O)O
InChIKey: PAVAWPHLKBSCPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92457 nM (pChEMBL 4.033999919891357)
Descriptors: MW 302.25, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1ccc(C)n1C(CC(=O)O)c1ccc(C#N)cc1
InChIKey: UZMDHQWSNYPCBC-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 268.32, ALogP 3.04, HBA 3, HBD 1, PSA 66.02, QED 0.93
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2cc(C(C)C)no2)C1
InChIKey: JTIFTQYQEHKLRV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 374.87, ALogP 4.49, HBA 4, HBD 0, PSA 63.41, QED 0.74
Compound (SMILES): Cc1cc(C)c(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)o1
InChIKey: DISRGWJLALQWOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 4.53, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1
InChIKey: IUWKFGVBMQBSPT-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 445.33, ALogP 4.8, HBA 6, HBD 0, PSA 68.09, QED 0.58
Compound (SMILES): CSc1nc(SCC(=O)O)c2c3c(sc2n1)COC(C)(C)C3
InChIKey: IXXWYVBNIBPYDS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.49, ALogP 3.44, HBA 7, HBD 1, PSA 72.31, QED 0.51
Compound (SMILES): CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1
InChIKey: IJOCQJGYYDLLAT-TWGQIWQCSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 289.34, ALogP 4.52, HBA 3, HBD 0, PSA 45.56, QED 0.52
Compound (SMILES): CC(C)c1n[nH]c2c1C(c1cccs1)C(C#N)=C(N)O2
InChIKey: KVEBBIAYUFQONV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 286.36, ALogP 2.81, HBA 5, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): Cc1ccc(OCCCCN(C)Cc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: KUJOESFXVZHQNK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 12040 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.31, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): Br.CC(C)(C)c1ccc(CN2C3=NCCCN3c3ccccc32)cc1
InChIKey: FWNBMTIIZQMPCR-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 319.45, ALogP 4.57, HBA 3, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(-n3ccnc3)cc(C)nc21
InChIKey: IACDYHNQDSWQMM-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 278.32, ALogP 2.39, HBA 6, HBD 0, PSA 60.9, QED 0.54
Compound (SMILES): Cc1cc(C)cc(NC(=S)/N=C(\N)Nc2nc(C)c3ccccc3n2)c1
InChIKey: IXWXKNCTHPRSHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.48, ALogP 3.68, HBA 3, HBD 3, PSA 88.22, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: WBFLGXSZHMTNJY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 473.94, ALogP 3.81, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1Cl
InChIKey: RCUGICUPGGIZDM-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.74, ALogP 2.81, HBA 5, HBD 1, PSA 59.81, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C(=O)c2coc3ccc(O)cc23)c1
InChIKey: ZZXSSXYHBWCWGF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.29, ALogP 3.39, HBA 5, HBD 1, PSA 68.9, QED 0.75
Compound (SMILES): CCCn1c(C)nc2c(NCc3ccccc3)nc(C)nc21
InChIKey: IKLKFWMKOXMTLM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.39, ALogP 3.47, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C
InChIKey: FRBPMCJBOQULJX-ZROIWOOFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.32, ALogP 3.2, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cn1c(=O)n(CC(N)=O)c(=O)n(-c2ccccc2)c1=O
InChIKey: IDWRFOVNSKEBPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.25, ALogP -1.82, HBA 7, HBD 1, PSA 109.09, QED 0.71
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: YXYYNLLGGPQOKU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.4, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCNCc2ccco2)sc2c1CCC2.O=C(O)C(=O)O
InChIKey: IDPLXXRYPDSMFD-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 362.45, ALogP 3.12, HBA 6, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): Clc1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: XDNHNADKPCWVDT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): Cc1ccc(Sc2cc(C)nc(-c3ccccn3)n2)cc1
InChIKey: VFRVPSXUIPASJT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.4, ALogP 4.31, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): COc1cc(OC)c(Nc2nc3ccccc3c3nncn23)cc1Cl
InChIKey: OORHNDHCHXKLKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.79, ALogP 3.69, HBA 7, HBD 1, PSA 73.57, QED 0.6
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(N2CCOCC2)cc1)N(Cc1ccccc1)C(=O)c1ccco1
InChIKey: KPDGLDYXJILDTK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.6, ALogP 4.56, HBA 5, HBD 1, PSA 75.02, QED 0.5
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)Nc4cnccn4)c(=O)n1c23
InChIKey: WIXVLABZGSTBTL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 354.34, ALogP 2.4, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: TXPHORZRPXNFCG-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.38, ALogP 4.77, HBA 1, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): Cc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1
InChIKey: MRDDAXIADLDKAK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 321.41, ALogP 3.74, HBA 6, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CCCCC(CC)CNC(=O)c1cccs1
InChIKey: SCXLTPDPNIQTIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 239.38, ALogP 3.69, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c(C)c1
InChIKey: VWNUUQCPQNCQGK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 5.49, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC1=NCC(C)S1
InChIKey: WJDGFFCMECUGRF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.76, ALogP 3.25, HBA 4, HBD 1, PSA 33.62, QED 0.88
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCC(=O)c1cccs1
InChIKey: HSFOQCYKHWZEPP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.45, ALogP 3.44, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: ZVMRIEUSFJLVAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.35, ALogP 2.8, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(=O)c1ccc(C(C)(C)c2ccc(C(C)=O)s2)s1
InChIKey: SVGCMFAUEMNOAD-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 292.43, ALogP 4.54, HBA 4, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
InChIKey: MOGWDYXRKFQPLL-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 450.5, ALogP 3.37, HBA 8, HBD 2, PSA 114.73, QED 0.45
Compound (SMILES): O=c1c2cc(F)ccc2[nH]c(=S)n1Cc1ccc(F)cc1
InChIKey: DRISYQTXVYLNAY-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 304.32, ALogP 3.39, HBA 3, HBD 1, PSA 37.79, QED 0.74
Compound (SMILES): Cc1c(C(=O)NNS(=O)(=O)c2ccccc2)sc(=S)n1C
InChIKey: WRFHUWVYAILZGR-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 343.46, ALogP 1.75, HBA 6, HBD 2, PSA 80.2, QED 0.65
Compound (SMILES): CCOc1cc(/C=C2\CN(CC)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O.Cl
InChIKey: ARJYJPDQTIOPRA-BYCVLTJGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 423.51, ALogP 4.27, HBA 6, HBD 2, PSA 79.23, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cccnc2)cc1C
InChIKey: MPWUJYHWSMZLRJ-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 226.28, ALogP 2.95, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1
InChIKey: CFLADZORJGNLHF-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 389.43, ALogP 2.8, HBA 8, HBD 2, PSA 110.64, QED 0.42
Compound (SMILES): O=C(CSc1nc(O)c2c(n1)CCC2)Nc1cccc(Cl)c1
InChIKey: TUSYPDFIJACUPH-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 335.82, ALogP 3.06, HBA 5, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1NC(=O)/C=C/c1cccs1
InChIKey: QCLDKACNLLRAEG-FNORWQNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.41, ALogP 2.36, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): C=CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1.O=C(O)C(=O)O
InChIKey: KOSFQWYHWPBQRU-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 350.46, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCCCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: FZSVRAXXBZAPIZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 459.57, ALogP 3.58, HBA 7, HBD 0, PSA 90.61, QED 0.46
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: KOVLJSPCHMZMSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 539.43, ALogP 4.39, HBA 5, HBD 2, PSA 118.57, QED 0.25
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S
InChIKey: LNNGNZRVIUXLFO-POHAHGRESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)C3SC2)s1
InChIKey: IYNQZPTYTYFUPZ-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.58, ALogP 1.76, HBA 9, HBD 2, PSA 121.72, QED 0.43
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl
InChIKey: VZQARNDJLLWXGL-ONECEPMTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1
InChIKey: DMAQNDSWOZHGCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.3, ALogP 2.51, HBA 4, HBD 2, PSA 88.76, QED 0.91
Compound (SMILES): CC1CN(CC(O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC(C)O1.Cl
InChIKey: KTEHEGYQSPUAOW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.37, ALogP 4.57, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): C[C@@H](N)[C@@H](C)Cc1ccccc1
InChIKey: JQHIKBYBXHTBMP-VHSXEESVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.26, ALogP 2.21, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(O)nc2c1C
InChIKey: XZIANDZAOBFSFD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.34, ALogP 3.84, HBA 4, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: OGEKKZUVRQPMJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.55, ALogP 3.2, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): COc1ccccc1N=C(S)Nc1ccccc1F
InChIKey: MYFSVRYCVKHBJY-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 276.34, ALogP 3.86, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: DXZQQEGAZYMJPN-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 341.43, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1
InChIKey: CFOYBMUYCBSDAL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.04, ALogP 4.99, HBA 5, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2CCCO2)cc1
InChIKey: SDJGJWVJJIOCLC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.57, ALogP 4.09, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CC(=O)N/C(=C\c1ccc(C)o1)C(=O)NCc1ccccc1
InChIKey: GJTAJPVQYZSGDJ-YBEGLDIGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.34, ALogP 2.38, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCc1cccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: INYXHLZBNCBGGJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 381.5, ALogP 4.41, HBA 5, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: SRCCUAUFCFBBMK-REKHPNNJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 582.74, ALogP 6.17, HBA 8, HBD 1, PSA 96.84, QED 0.1
Compound (SMILES): CC1CC(C)(C)N(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc21
InChIKey: CWSYWHROEIWHNI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.54, ALogP 5.69, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KXDJVDYBKKOCNE-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 454.38, ALogP 3.99, HBA 8, HBD 1, PSA 74.09, QED 0.37
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C
InChIKey: KWKYFQMJGFPMTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.35, ALogP 3.56, HBA 4, HBD 2, PSA 62.19, QED 0.76
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIKey: CQTRKDFIQFOAQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.42, ALogP 5.06, HBA 3, HBD 0, PSA 24.83, QED 0.58