lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc2sccc21
InChIKey: LQULIBLJKVUPHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.66, ALogP 4.54, HBA 5, HBD 0, PSA 48.79, QED 0.55
Compound (SMILES): COC(=O)c1cc(=O)nc2sccn12
InChIKey: YPIZITNNUSTRMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.21, ALogP 0.54, HBA 6, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCCO)cc1
InChIKey: KDVMAYKPUPQRAR-RNEIAKJQSA-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 422.53, ALogP 3.69, HBA 4, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): Cc1n[nH]c(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIKey: WPALKMIPBZCECL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 261.24, ALogP 1.38, HBA 5, HBD 3, PSA 112.95, QED 0.57
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: QYCMAZBBBAUYLE-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 351.45, ALogP 3.39, HBA 5, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C)n2)cc1OC
InChIKey: SJLRHPIBAJUMJJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.33, ALogP 2.59, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: LQEBSTNMDAIWRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 3.45, HBA 4, HBD 2, PSA 76.66, QED 0.87
Compound (SMILES): CC(C)OCC1CC(CC(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)C(=O)O1
InChIKey: DSYYFQFMQXYNOR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.44, ALogP 2.15, HBA 7, HBD 2, PSA 119.8, QED 0.31
Compound (SMILES): CC(=O)c1ccc(OC2C=CC(c3ccc(Cl)cc3)OC2CO)cc1
InChIKey: WAARVUWZNIKQDS-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.82, ALogP 3.98, HBA 4, HBD 1, PSA 55.76, QED 0.65
Compound (SMILES): Cc1nc2c(C(=O)NCc3cccs3)cnn2c(C)c1Cc1ccccc1
InChIKey: OJIWICXIXXKYSP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.49, ALogP 3.93, HBA 5, HBD 1, PSA 59.29, QED 0.57
Compound (SMILES): Cc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3ccco3)n2)cc1.Cl
InChIKey: OPYPNNHTUOARMR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.49, ALogP 4.31, HBA 5, HBD 0, PSA 49.58, QED 0.62
Compound (SMILES): Cc1c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cccc1[S+](C)[O-]
InChIKey: GOCVNDBUIWVJBN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.46, ALogP 1.97, HBA 6, HBD 1, PSA 95.74, QED 0.54
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Br)s1)N1CCN(c2ccccc2)CC1
InChIKey: BYLCLIBOWTXEOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.4, ALogP 2.53, HBA 5, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RPDPLBWHGCMWJU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.58, ALogP 1.94, HBA 8, HBD 0, PSA 68.3, QED 0.5
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1CCC1=CCCCC1
InChIKey: KHLYPNYZYMYTHL-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.37, ALogP 4.13, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): c1ccc2c(Nc3ccncc3)nc(-c3ccoc3)nc2c1
InChIKey: UQXZDAGRPUPJQT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.31, ALogP 4.03, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): CCC(=O)N1CCN=C1SCc1cc(C)ccc1C
InChIKey: JQUUVBGXAUXDBX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 276.4, ALogP 3.14, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): CCCc1ccc(-c2csc(NC(=O)Cc3cccs3)n2)cc1
InChIKey: FHLUINLEPSQGRZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.49, ALogP 5.01, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CNC(=O)c1ccc2snnc2c1
InChIKey: NLKWKKBCIDTKLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 193.23, ALogP 1.05, HBA 4, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): Cl.O=C(Nc1ncccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: SIRARWXUCRSIAL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.71, ALogP 2.76, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C1C=C(O)c2cccc(O)c2C1=O
InChIKey: IIHDTJRXBMXFDL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 190.15, ALogP 1.06, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)NC1CCCc2ccccc21
InChIKey: KTKLSHXIWDVDMF-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 89710 nM (pChEMBL 4.050000190734863)
Descriptors: MW 310.4, ALogP 4.2, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCCC1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21
InChIKey: MFNMAMXSYIZSGS-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 282.3, ALogP 2.76, HBA 5, HBD 1, PSA 89.25, QED 0.86
Compound (SMILES): CC(C)(C)Nc1c([N+](=O)[O-])ccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: AFBAUCIRKZNOEI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.38, ALogP 2.09, HBA 5, HBD 1, PSA 93.6, QED 0.39
Compound (SMILES): CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: CDWHJNLBXQOKNP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.53, ALogP 4.61, HBA 6, HBD 2, PSA 110.53, QED 0.44
Compound (SMILES): CC(C)CCn1nnnc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IEZSNPNKNGWEET-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 404.56, ALogP 3.63, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): COc1ccccc1C(CCN(Cc1ccccc1)C(C)=O)c1ccco1
InChIKey: LTDRKXAONKOYBC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 4.86, HBA 3, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnnn1C
InChIKey: MUCFJCBCZAMXJL-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.32, ALogP 0.95, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc2nc3ccccc3n2c1
InChIKey: AQWHWIZVJXSSQM-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 213.2, ALogP 2.4, HBA 4, HBD 0, PSA 60.44, QED 0.46
Compound (SMILES): Cl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1
InChIKey: CRECRUZAJKYIOX-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 366.29, ALogP 4.45, HBA 3, HBD 0, PSA 21.7, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: HQSXFWJJYWXUPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 530.56, ALogP 5.21, HBA 6, HBD 3, PSA 147.51, QED 0.21
Compound (SMILES): Cc1nn(CCO)c(N)c1C1(O)C(=O)Nc2c(Cl)cc(Cl)cc21
InChIKey: IUJVTRCQHOBIPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.2, ALogP 1.26, HBA 6, HBD 4, PSA 113.4, QED 0.66
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2C(C)CCCC2C)cc1.Cl
InChIKey: IGHUEOGXLUKXLA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.42, ALogP 2.89, HBA 4, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): COc1cccc(N(C(=O)c2nc3nccc(C)n3n2)c2nc3ccccc3s2)c1
InChIKey: WASYIRXVGXZBKK-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 416.47, ALogP 4.03, HBA 8, HBD 0, PSA 85.51, QED 0.44
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: RGVJYHXOUGSGIM-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 357.84, ALogP 3.31, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nccnc2C(=O)O)cn1
InChIKey: MGKGSUSAYJINQR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.26, ALogP 0.78, HBA 6, HBD 3, PSA 134.17, QED 0.76
Compound (SMILES): Cc1cccc(N=C(S)NC2CC3CCCC(C2)N3Cc2cccs2)c1C
InChIKey: ACWGGJWVAVVDSN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.63, ALogP 5.46, HBA 3, HBD 2, PSA 27.63, QED 0.41
Compound (SMILES): CC1CC(C)CN(C(=O)c2ccc(CSc3nc4cc[nH]cc-4n3)cc2)C1
InChIKey: GHKMMLSMKXRDLD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.52, ALogP 4.32, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIKey: CLJRFZUSPZTJHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.49, ALogP 4.01, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(S)=NN2C(C)CCCC2C)cc1
InChIKey: DDGISPGPIZFLAY-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 305.45, ALogP 3.76, HBA 3, HBD 2, PSA 44.7, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: MAAJKHWOVKXTPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.59, ALogP 3.12, HBA 5, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2Cc3ccccc3Oc3ncccc32)c1
InChIKey: CXWYPTIEUSEKHS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.41, ALogP 4.6, HBA 5, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCCCC3)n2)cc1
InChIKey: ODSYZVWQYJLMAW-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 315.37, ALogP 2.69, HBA 5, HBD 0, PSA 68.46, QED 0.85
Compound (SMILES): Cc1nc(-n2nc(C)c(Cc3ccccc3Cl)c2C)sc1C(=O)N1CCC(C)CC1
InChIKey: UFTSOVMWZITHGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.02, ALogP 5.37, HBA 5, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): Cl.NCCOc1ccccc1Cc1ccccc1
InChIKey: GSAOMGRRQCNAAW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 227.31, ALogP 2.61, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CNCCc1ccc(OC)c(OC)c1
InChIKey: SSWWCDXHQATPEI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 372.42, ALogP 2.26, HBA 6, HBD 2, PSA 85.89, QED 0.52
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1
InChIKey: AWXDIWRVWJJOPH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.26, ALogP 4.61, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c1
InChIKey: MVFQQUJYVJHDMY-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 386.43, ALogP 3.74, HBA 8, HBD 0, PSA 83.68, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1c(C)noc1C
InChIKey: NETXNOQWXHTSOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.49, ALogP 3.75, HBA 8, HBD 0, PSA 111.18, QED 0.38
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12
InChIKey: QGTRBRAEHMCVPN-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 278.33, ALogP 2.66, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1
InChIKey: TUNGONXUGOQREA-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 357.5, ALogP 2.21, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)nc(C)n1
InChIKey: KELARZQLYCUVDD-JXMROGBWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.44, ALogP 3.14, HBA 6, HBD 2, PSA 114.19, QED 0.62
Compound (SMILES): Cc1cc(Nc2cc(Cl)ccc2C)n2nc(-c3ccccc3)nc2n1
InChIKey: UKSZDUHUPBSYKH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.83, ALogP 4.81, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cc1ccccc1CCN(CC(=O)NC1CCCCC1)C(=O)c1csnn1
InChIKey: CLEBSLSFMBTQCP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.52, ALogP 2.98, HBA 5, HBD 1, PSA 75.19, QED 0.79
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1
InChIKey: FLEJDOXHLWDCCM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.78, ALogP 4.41, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC
InChIKey: AQCIVZDKBXCLRQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.37, ALogP 2.65, HBA 5, HBD 1, PSA 69.15, QED 0.86
Compound (SMILES): N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIKey: MSEDEKSHLGGJQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.59, ALogP 5.57, HBA 8, HBD 0, PSA 67.39, QED 0.27
Compound (SMILES): Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-n2nc3ccccc3n2)c1
InChIKey: ONFGWLBGOYLTBU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.49, ALogP 3.2, HBA 7, HBD 0, PSA 94.39, QED 0.35
Compound (SMILES): C[n+]1ccccc1/C=C/c1ccc(F)c(F)c1.[I-]
InChIKey: ZMOCJKFDFBOOED-GZOLSCHFSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 232.25, ALogP 2.96, HBA 0, HBD 0, PSA 3.88, QED 0.7
Compound (SMILES): CCOC(=O)C1CCCN(C(S)=Nc2ccc(Nc3ccccc3)cc2)C1
InChIKey: IXFDRJNTFAUPKS-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 383.52, ALogP 4.62, HBA 4, HBD 2, PSA 53.93, QED 0.34
Compound (SMILES): CCc1cc(C=C(Cl)Cl)oc(=O)c1C
InChIKey: BNVIBFNEZSQZCF-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 233.09, ALogP 3.29, HBA 2, HBD 0, PSA 30.21, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)nc3ccccn23)cc1
InChIKey: IKJBHYSBXDGRLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 2.62, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CCN(CC)CCCNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: RDLHLPXIDOQCOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.28, ALogP 4.11, HBA 4, HBD 1, PSA 58.37, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1
InChIKey: BBOLKSLDLPKFGS-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 441.49, ALogP 4.69, HBA 5, HBD 2, PSA 108.29, QED 0.52
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3cccs3)CC2)c2ccccc2O1
InChIKey: DPZAXZPDBSDPEJ-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 413.54, ALogP 3.87, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc3ccccc3o2)c(C)c1
InChIKey: KCBDFPPSMORIIJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 49756 nM (pChEMBL 4.302999973297119)
Descriptors: MW 322.41, ALogP 4.84, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-ISSPISFRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): Cc1cccc(N=C(S)N2CCN(c3ccccc3F)CC2)c1C
InChIKey: RTPMTFQNWPJKGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 4.18, HBA 2, HBD 1, PSA 18.84, QED 0.5
Compound (SMILES): Nc1nc(NC(=O)c2cccs2)nn1-c1ccccc1
InChIKey: ZMKAVYADZYBOFM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.33, ALogP 2.16, HBA 6, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): CCCCn1cnc2c(SC)ncnc21
InChIKey: OHHJPJULCIJFST-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 222.32, ALogP 2.35, HBA 5, HBD 0, PSA 43.6, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F
InChIKey: ZAYDXYXARJGHME-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.7, ALogP 3.43, HBA 4, HBD 1, PSA 66.04, QED 0.89
Compound (SMILES): O=c1cc(-c2cc3ccccc3o2)c2cc(O)ccc2o1
InChIKey: ZSADBVXZEDCHBR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.26, ALogP 3.91, HBA 4, HBD 1, PSA 63.58, QED 0.54
Compound (SMILES): N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1
InChIKey: SWEGBEXZQDSAIZ-NBVRZTHBSA-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 463.52, ALogP 1.73, HBA 8, HBD 1, PSA 138.63, QED 0.57
Compound (SMILES): O=c1cnc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: KQSFBCQDARBDGT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.3, ALogP 0.36, HBA 7, HBD 0, PSA 73.14, QED 0.79
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)Nc1ccncc1
InChIKey: NBHFWMITXRYMCK-SNAWJCMRSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.7, ALogP 3.53, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): Cc1cc(C)nc(Nc2nc(C)c3cc4c(cc3n2)OCO4)n1
InChIKey: MCUSAIAYMWQXQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 2.82, HBA 7, HBD 1, PSA 82.05, QED 0.78
Compound (SMILES): CC(=O)Nc1csc2ccccc12
InChIKey: IMVFWBOAKQOTTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 191.25, ALogP 2.86, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2CCC[C@@]3(CCN(C(=O)Nc4cccc(F)c4)C3)C2)cc1
InChIKey: ZNJZNAWGWDSNSE-HSZRJFAPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.48, ALogP 3.99, HBA 3, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccncc1
InChIKey: ZAFNJXWTTFHGJP-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 353.45, ALogP 2.33, HBA 6, HBD 1, PSA 72.7, QED 0.66
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2cccc(C)c2nc1O
InChIKey: NXMZGDZYQKYPPT-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 462.62, ALogP 5.57, HBA 8, HBD 1, PSA 79.96, QED 0.37
Compound (SMILES): COc1cc(CNc2ccc(N3CCOCC3)cc2)cc(Br)c1OC
InChIKey: WBEVNMFKGPINRI-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 407.31, ALogP 3.92, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN(c2ncnc3onc(-c4ccc(F)cc4)c23)C1
InChIKey: XBXYGQXBSJITFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 431.47, ALogP 4.59, HBA 6, HBD 1, PSA 84.15, QED 0.51
Compound (SMILES): CC1=C(C)C[S+]([O-])N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIKey: SBLYSFKKDRQLIT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 319.84, ALogP 2.34, HBA 3, HBD 0, PSA 60.44, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)NC2CCCCC2)s1
InChIKey: BQWSWGQMFURWRS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.42, ALogP 2.93, HBA 3, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Cl.c1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: WFPJEWQVVWBKGY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: VPTBCDOAEJGJLA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 3.44, HBA 5, HBD 1, PSA 67.23, QED 0.76
Compound (SMILES): CCCN1CCCc2cc(CN)ccc21.O=C(O)C(=O)O
InChIKey: QDBRBZWCXUODAF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.32, ALogP 2.31, HBA 2, HBD 1, PSA 29.26, QED 0.82
Compound (SMILES): CC(=O)NNc1ncnc2ccccc12
InChIKey: IZDHKBHNSSFKTE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67479 nM (pChEMBL 4.171000003814697)
Descriptors: MW 202.22, ALogP 1.09, HBA 4, HBD 2, PSA 66.91, QED 0.72