lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCC2CC3C(CCC(C)C3c3ccc(Br)cc3)C(=O)O2)cc1
InChIKey: DASPNFPAYWMMHI-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.38, ALogP 5.6, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
InChIKey: MYOJGNCPKVKIJH-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 288.28, ALogP 3.22, HBA 3, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): COC(=O)c1ccc2nc(C)c(CN3CCCC3)c(O)c2c1
InChIKey: MSHMGIVYOUMUBT-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 300.36, ALogP 2.63, HBA 5, HBD 1, PSA 62.66, QED 0.88
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: LJRWYBKMOOXJSD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 2.34, HBA 5, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): COc1ccc(CNc2nc3ccccc3n2C)c(OC)c1
InChIKey: GMFBNRRYHPKESJ-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 297.36, ALogP 3.2, HBA 5, HBD 1, PSA 48.31, QED 0.79
Compound (SMILES): CCc1cccc(NC(=O)C2Cc3ccccc3N2C(=O)c2ccccc2)c1
InChIKey: VLLIXBQQZYOFLN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.45, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): COc1ccc(/C=C/c2cc(=O)c3cc(Cl)ccc3o2)cc1
InChIKey: SJBCQQFJADKYMN-XBXARRHUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=C(c1cc2ccccc2o1)c1nc2c(n1O)CCCCC2
InChIKey: UOWAAUYECCFQAN-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 296.33, ALogP 3.37, HBA 5, HBD 1, PSA 68.26, QED 0.45
Compound (SMILES): Nc1nc(S)nc(O)c1/N=N\c1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: UHWWJOWAVGOCRB-ZCXUNETKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.16, ALogP 2.64, HBA 9, HBD 4, PSA 156.91, QED 0.3
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c(OC)c1
InChIKey: WANMUFBJQLJHJL-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 367.43, ALogP 3.03, HBA 7, HBD 1, PSA 77.68, QED 0.76
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1cccnc1Cl)c1nc2ccccc2[nH]1
InChIKey: XCPRSWGZMFVGJK-KAMYIIQDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.75, ALogP 3.26, HBA 6, HBD 2, PSA 111.89, QED 0.32
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2ccncc2)C(C#N)=C(N)O1
InChIKey: SDEHYWLRQJNLKR-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 329.31, ALogP 0.88, HBA 8, HBD 1, PSA 124.53, QED 0.81
Compound (SMILES): Oc1nc(S)nc2c1C(c1ccc(Br)cc1)c1c(O)nc(S)nc1O2
InChIKey: ZTAHCRBSESSJBQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.3, ALogP 3.3, HBA 9, HBD 4, PSA 101.25, QED 0.27
Compound (SMILES): CC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12
InChIKey: UTTAUBPULVHFKP-XYOKQWHBSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 268.32, ALogP 3.04, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(CC(C)C)c2nnnn2CC2CCCO2)CC1
InChIKey: HFDGPYOTOPHQJX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433, ALogP 3.72, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): CC1CCc2c(sc3ncn(N)c(=N)c23)C1
InChIKey: DIYJEVWZYFKICL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PAD4 (unknown origin) at 52 degC
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 234.33, ALogP 1.42, HBA 5, HBD 2, PSA 67.69, QED 0.68
Compound (SMILES): Cc1ccccc1OCc1nnc(S)n1Cc1ccccc1
InChIKey: PSORKIJFZOFJRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 1, PSA 39.94, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3cccs3)cc2)CC1
InChIKey: CZDJAOWKZQKIOG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.48, ALogP 3.53, HBA 4, HBD 2, PSA 47.61, QED 0.87
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccnc2)c1
InChIKey: OVSZXHQAHHKCKJ-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 255.28, ALogP 2.93, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2ccccc2)c1
InChIKey: PGXPXEVXEVNKKU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.34, ALogP 3.29, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)OCC)nnn1-c1nonc1N
InChIKey: HSIBHLNGBRKVEA-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 337.38, ALogP 1.03, HBA 10, HBD 1, PSA 125.19, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c1nc3ccccc3nc1n2CC(=O)OC(C)C
InChIKey: YYFSTFSPQNPVJW-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 349.39, ALogP 3.7, HBA 6, HBD 0, PSA 66.24, QED 0.53
Compound (SMILES): O=C(O)C(=O)O.O=S(=O)(c1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1cccs1
InChIKey: XIUBHGRBRVHDHI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.98, ALogP 3.31, HBA 5, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: SFMFSAPMUKBXBA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.32, ALogP 3.02, HBA 6, HBD 1, PSA 99.93, QED 0.66
Compound (SMILES): Cc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIKey: ZJWBUCWHESKUAV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.27, ALogP 0.37, HBA 6, HBD 0, PSA 77.74, QED 0.76
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: NXHVQLPGVXWKFU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.43, ALogP 1.79, HBA 5, HBD 1, PSA 100.62, QED 0.84
Compound (SMILES): CCn1nc(C)cc1C(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1
InChIKey: TZGCAWAFIUSYNT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.48, ALogP 3.98, HBA 5, HBD 1, PSA 64.74, QED 0.73
Compound (SMILES): Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1CCc1ccccc1
InChIKey: QZHYYAXVPJEMJL-FOCLMDBBSA-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 = 5516 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.46, ALogP 5.12, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)c(C)n1-c1ccc(Cl)cc1
InChIKey: GIDZKYMKDLJAMI-GZTJUZNOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.88, ALogP 3.95, HBA 4, HBD 1, PSA 67.05, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JKHLDCMJLKXUBM-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 378.35, ALogP 4.07, HBA 5, HBD 1, PSA 72.43, QED 0.75
Compound (SMILES): COC(=O)c1cnc(NNC(=O)c2ccc([N+](=O)[O-])cc2)nc1C(F)(F)F
InChIKey: ZUUUZWGYYRYECY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.26, ALogP 1.95, HBA 8, HBD 2, PSA 136.35, QED 0.45
Compound (SMILES): CCCc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: BIXTYPYXQPLIQX-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 322.41, ALogP 3.5, HBA 5, HBD 2, PSA 73.35, QED 0.65
Compound (SMILES): CCc1ccccc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1
InChIKey: NJELWHGJSFHGTG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.44, ALogP 3.06, HBA 4, HBD 1, PSA 72.47, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)Nc2cccs2)c1
InChIKey: YEPPIOZUNLIUSR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 248.31, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C#N)C1
InChIKey: KQJMZGMPXVAGTP-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.53, ALogP 6.01, HBA 4, HBD 1, PSA 62.12, QED 0.57
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: LBCDJCXWIBAHCJ-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 443.55, ALogP 6.35, HBA 6, HBD 1, PSA 68.02, QED 0.31
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2cc3c(cc2NCc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: LYHKRJWYJOYSQO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 464.59, ALogP 4.41, HBA 6, HBD 2, PSA 85.13, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)cc1Cl
InChIKey: HCHZUMBCIPCFFF-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 424.88, ALogP 4.57, HBA 5, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)C)c3ccccc3n2)cc1
InChIKey: DIRRMYFWNDLMPA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.43, ALogP 3.59, HBA 5, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1ccc2oc(-c3ccc(C)c(NC(=O)/C=C/c4ccco4)c3)nc2c1
InChIKey: BIOFSVSQNBXLQF-CSKARUKUSA-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 358.4, ALogP 5.36, HBA 4, HBD 1, PSA 68.27, QED 0.5
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)s2)cc1
InChIKey: UXXZIURQAVOGQX-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 535.12, ALogP 5.48, HBA 7, HBD 2, PSA 75.08, QED 0.3
Compound (SMILES): Cc1nnc(C)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
InChIKey: CYRSJSOHAFUPAA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.81, ALogP 4.37, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CC1Sc2ccc(C(=O)Nc3ccccc3OC(F)F)cc2NC1=O
InChIKey: AKQLOHBXTFLUJR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.37, ALogP 3.97, HBA 4, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): COc1cc2nc(NCC3CCCO3)n3nc(-c4cccnc4)nc3c2cc1OC
InChIKey: AANGWBRVHPYSBI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.45, ALogP 2.95, HBA 9, HBD 1, PSA 95.69, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1
InChIKey: AWXIVDKWGWOYFX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 441.6, ALogP 4.02, HBA 4, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(c2ccc3cc(S(=O)(=O)N4CCCCC4)ccc3n2)CC1
InChIKey: BNGBTGFVSZJOMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 466.61, ALogP 3.74, HBA 6, HBD 0, PSA 65.98, QED 0.57
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: XPFCNMQJNPXHKD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 4.51, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C(CN1CCCC1)Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2.O=C(O)C(=O)O
InChIKey: LBMAMWDBBOZISS-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 3.83, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCC4)cc1OC
InChIKey: OEKHNMVQPIAKLS-YRNVUSSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.45, ALogP 3.4, HBA 6, HBD 1, PSA 82.45, QED 0.66
Compound (SMILES): Cc1ccccc1N=C(S)Nc1ccccn1
InChIKey: NWZAUKPEJKZNCA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 243.34, ALogP 3.42, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2)c1C
InChIKey: UROZAHXMNISVLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 533.01, ALogP 6.21, HBA 6, HBD 2, PSA 114.19, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: YDSACXQZQSDTAX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499.52, ALogP 4.98, HBA 7, HBD 2, PSA 102.38, QED 0.4
Compound (SMILES): CCCSc1nsc(NC(=O)CCC)n1
InChIKey: VHSAIAORMGCWFP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 245.37, ALogP 2.78, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIKey: BWRFYUFVNHYVJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.32, HBA 4, HBD 0, PSA 57.69, QED 0.71
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: VYHJMXIIIUENJH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.33, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): CCOC(=O)c1cnn(-c2cc(C)c3ccccc3n2)c1N
InChIKey: YOLADONJJNKOAX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 296.33, ALogP 2.49, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): O=C(Nc1ccncc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: YCEULGLKUQGSIN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 364.38, ALogP 2.71, HBA 5, HBD 1, PSA 93.2, QED 0.59
Compound (SMILES): C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIKey: BHXFSOZVBKNXEG-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 396.9, ALogP 4.86, HBA 6, HBD 0, PSA 63.73, QED 0.4
Compound (SMILES): Cn1c(CSc2ccccc2)c(C#N)c2ccccc21
InChIKey: XUTSPRNFWFULEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.38, ALogP 4.34, HBA 3, HBD 0, PSA 28.72, QED 0.67
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: UEAXYBGZSWBIHK-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 331.42, ALogP 3.17, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3c(C(=O)Nc4ccc(C)cc4)oc4ccccc34)c2c1
InChIKey: INHUDOWMVUAAEJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 452.51, ALogP 6.48, HBA 4, HBD 2, PSA 84.48, QED 0.31
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1C
InChIKey: JCOOKPUJDNVDIS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\OC[C@@H](O)[C@@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3O)[C@@H]2O)c1
InChIKey: KTQFNXRIPHKGTG-XORURDMMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 517.53, ALogP 1.52, HBA 11, HBD 3, PSA 137.66, QED 0.46
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)NC1CCCCC1
InChIKey: KCWAHABDGFHORM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.47, ALogP 3.49, HBA 4, HBD 1, PSA 78.19, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIKey: OZTMJSBGKPNAQQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.43, ALogP 2.46, HBA 6, HBD 2, PSA 102.73, QED 0.43
Compound (SMILES): Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O
InChIKey: KLSPBDXCKQKPTA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.26, ALogP 4.27, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3ccccc3o2)cc1
InChIKey: GBOGVJLFJOCYHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 3.29, HBA 5, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): CCC1=NN=C(c2ccc(F)cc2)C(c2c[nH]c3ccccc23)N1O
InChIKey: SMBIJQQMJJTRIH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.37, ALogP 4.27, HBA 4, HBD 2, PSA 63.98, QED 0.75
Compound (SMILES): C1=C(C(c2nnnn2C2CCCCC2)N2CCCCC2)COc2ccccc21
InChIKey: AFGGQOIKESIMPW-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 379.51, ALogP 4.18, HBA 6, HBD 0, PSA 56.07, QED 0.8
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3cccc(Br)c3)=NO2)CN1C(=O)c1ccc(Br)cc1
InChIKey: AVMADRBYSZXKDG-HXBUSHRASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 564.23, ALogP 2.59, HBA 5, HBD 2, PSA 114.09, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc(N=Nc2ccc(O)c3ccccc23)cc1)c1ccccc1
InChIKey: NFTGEHUQQIZWGW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.46, ALogP 5.76, HBA 5, HBD 2, PSA 91.12, QED 0.41
Compound (SMILES): O=C(CC1CCCCC1)NCc1ccccn1
InChIKey: ZOHWNPOCXZIWMI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.33, ALogP 2.67, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1OCc1ccccc1
InChIKey: XXRSOIVSMPVZMQ-XQNSMLJCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 412.49, ALogP 4.54, HBA 4, HBD 1, PSA 71.35, QED 0.41
Compound (SMILES): CC(C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
InChIKey: XOUWMMDJOYRBEO-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 393.47, ALogP 3.51, HBA 5, HBD 1, PSA 90.27, QED 0.64
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)c1
InChIKey: VGGGYGACEYEQKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.49, ALogP 3.98, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): CCc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
InChIKey: USKHCLAXJXCWMO-OAHLLOKOSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.51, ALogP 5.05, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccn4)ccc1c23
InChIKey: NWQPAOCJMSOVLG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.4, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: NUZCZZRTNXONGS-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.4, ALogP 2.16, HBA 6, HBD 1, PSA 119.48, QED 0.47
Compound (SMILES): c1cncc(-c2nc(-c3ccco3)cs2)c1
InChIKey: MUTUUTTVBDBCGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 228.28, ALogP 3.47, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: BXMFBVSLAAZQII-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.54, ALogP 3.78, HBA 7, HBD 1, PSA 110.97, QED 0.44
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccc(S(=O)(=O)O)cc2)n1
InChIKey: DOBPFNKCYLZEAB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 321.36, ALogP 1.4, HBA 5, HBD 3, PSA 130.56, QED 0.44
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N1CCN(CCO)CC1
InChIKey: YPZSHIURJOTAPW-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 466.57, ALogP 1.86, HBA 8, HBD 1, PSA 103.93, QED 0.48
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12
InChIKey: CLYPJYVFRFFATM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.94, ALogP 4.24, HBA 6, HBD 0, PSA 71.58, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ncnc2ccccc12
InChIKey: GCHARMKFSQRDDL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.5, ALogP 1.98, HBA 7, HBD 1, PSA 110.72, QED 0.62
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: MTFYQEHONXFIFA-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.42, ALogP 3.44, HBA 6, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1ccccc1F
InChIKey: KCENAYZKEVDPSD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 298.36, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(CC(C)(C)CC2=O)O3)cc1
InChIKey: WZIHLUPDKLEWJS-UPVQGACJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.45, ALogP 4.84, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)NC(C)c1c(-n2cccc2)sc(C)c1C
InChIKey: JIBGJORHXCLWIX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.53, ALogP 5.22, HBA 5, HBD 2, PSA 72.36, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc(CCCOc3ccc(Cl)cc3Cl)n2)cc1
InChIKey: ZCSIUNWZMOMFJG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.24, ALogP 5.36, HBA 4, HBD 0, PSA 48.15, QED 0.55
Compound (SMILES): COc1ccc2cc(C3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)c(O)nc2c1
InChIKey: FSXACQMHHAOYGC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 460.49, ALogP 4.35, HBA 7, HBD 1, PSA 94.26, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(CC)CCS3)CC1
InChIKey: RMSYGDVBGVIWJK-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 363.48, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.83