lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: AQIZMZUKERFYOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.5, ALogP 5.34, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: SXXXIEIYMIJFQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.55, ALogP 2.65, HBA 8, HBD 1, PSA 111.99, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2noc3c2CCCCC3)nn1Cc1ccc(Cl)cc1
InChIKey: UDZVQSGWNMDOTD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.87, ALogP 4.4, HBA 5, HBD 1, PSA 72.95, QED 0.68
Compound (SMILES): O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3)c2ncn1Cc1ccco1
InChIKey: XVFWCJGBIXHIPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 3.98, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)c(OC)c1
InChIKey: AYWXKYXYRGUMLT-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 399.48, ALogP 2.9, HBA 8, HBD 2, PSA 104.29, QED 0.59
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OC(C)C(=O)NCc2ccc3c(c2)OCO3)c1CC
InChIKey: FVHWJTYITZEMJO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 448.52, ALogP 4.34, HBA 6, HBD 1, PSA 86.75, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2cccc(Oc3ccccc3)c2)[nH]n1
InChIKey: FDNZIUQRIJZIFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.33, ALogP 3.76, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21
InChIKey: PBABZDHXDUJKLR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.32, ALogP 1.8, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: SSZOIAVMSLBHAT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.59, ALogP 4.77, HBA 9, HBD 1, PSA 102.33, QED 0.28
Compound (SMILES): Cc1cc2cc(CN(CCN(C)C)C(S)=NCc3ccco3)c(O)nc2cc1C
InChIKey: ZFRZFSNWWRAZBB-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 412.56, ALogP 4, HBA 5, HBD 2, PSA 65.1, QED 0.35
Compound (SMILES): Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: JXBPEWAUFRWNFW-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 255.32, ALogP 2.61, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIKey: XFRKEEAWXJEAFP-AQTBWJFISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.55, ALogP 4.31, HBA 5, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ncccn2)cc1
InChIKey: ZPLZTABXDFDKST-JXMROGBWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.36, ALogP 3.43, HBA 3, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CCCNC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1
InChIKey: LRIIHVZQWQYWJG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.88, ALogP 3.8, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): O=[N+]([O-])C1C(c2ccccc2)=NOC1c1ccccc1O
InChIKey: QJFLYAWSLQPDNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 2.51, HBA 5, HBD 1, PSA 84.96, QED 0.69
Compound (SMILES): CC(=O)OC1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21
InChIKey: MADSTIMKHBTMDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.39, ALogP 4.04, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCOC(=O)c1c(CSc2ccsc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12.Cl
InChIKey: UALSWMGQDUTJLB-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 483.45, ALogP 5.24, HBA 7, HBD 1, PSA 54.7, QED 0.37
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: UCQHXQGMILVZKU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 466.22, ALogP 5.32, HBA 5, HBD 2, PSA 95.63, QED 0.4
Compound (SMILES): Cc1ccc(-n2c3c(cc(C(=O)NCc4ccco4)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: QSXFZPHCBLVPRK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.47, ALogP 3.82, HBA 5, HBD 1, PSA 81.31, QED 0.72
Compound (SMILES): O=C(NC1CCCC1)c1ccc(Br)s1
InChIKey: IVZPFXMABMLQLX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.18, ALogP 3.18, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CC(C)C(c1nnnn1C1CCCCC1)N1CCc2ccccc2C1
InChIKey: CQUCRFSFRMPPLR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.49, ALogP 3.93, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)o1
InChIKey: NOICGHVTQFVSER-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 452.49, ALogP 4.07, HBA 9, HBD 0, PSA 92.79, QED 0.24
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)cc21
InChIKey: PYRGAQAVLCGCTA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2740 nM (pChEMBL 5.561999797821045)
Descriptors: MW 496.56, ALogP 3, HBA 6, HBD 2, PSA 94.88, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3cccs3)CC2)cc1
InChIKey: ISNNZQXQPLFCBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.49, ALogP 1.83, HBA 5, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): C=C(C)Cn1c(S)nnc1-c1cccs1
InChIKey: XPMCJTVMOPHXLA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.35, ALogP 2.87, HBA 5, HBD 1, PSA 30.71, QED 0.66
Compound (SMILES): Cc1ccc(OCCN2C(=O)C(=O)c3cc(C)ccc32)cc1
InChIKey: YLRIIEKOEYGRFS-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 295.34, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCc1cccnc1
InChIKey: YBAIPSKPTCQKCU-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 430.51, ALogP 2.88, HBA 5, HBD 2, PSA 83.56, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: LDEHPRNCJJXOFE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 324.41, ALogP 3.95, HBA 5, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): Cc1ccc(Sc2ccc(NC(=O)c3ccc(S(C)(=O)=O)cc3Cl)cc2)cc1
InChIKey: GMJYCZAISZWUBW-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 431.97, ALogP 5.46, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): Oc1nc(-c2ccco2)nc2sc3c(c12)CCCC3
InChIKey: JCOZCJBKRYCGGJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.33, ALogP 3.54, HBA 5, HBD 1, PSA 59.15, QED 0.74
Compound (SMILES): CCN1CCN(c2oc(COc3ccc(Cl)cc3)nc2C#N)CC1
InChIKey: CAJWBBWNGAOZPI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.82, ALogP 2.92, HBA 6, HBD 0, PSA 65.53, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)N=C(c1ccccc1)CC(C(Cl)Cl)=N2
InChIKey: POCZRLSDYXJPKB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.22, ALogP 5.4, HBA 2, HBD 0, PSA 24.72, QED 0.66
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: UJZQJJHVHCFFQS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.3, ALogP 3.27, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CCc1cc(C(=O)Cc2nc3ccccc3[nH]2)c(O)cc1O
InChIKey: NOAMWSDXXUFTRI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.33, ALogP 2.96, HBA 4, HBD 3, PSA 86.21, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccccn1)c1ccc(C2CCCCC2)cc1
InChIKey: LYIYSZJVXWQNNF-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 316.43, ALogP 3.93, HBA 3, HBD 1, PSA 59.06, QED 0.93
Compound (SMILES): O=c1nc2scc(-c3ccccc3)n2c2ccccc12
InChIKey: GGDVNMRVIXYHES-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.34, ALogP 3.58, HBA 4, HBD 0, PSA 34.37, QED 0.53
Compound (SMILES): O=C1CCCN1CCCN=C(S)Nc1ccc(F)c(Cl)c1
InChIKey: UGERPOYLZLVABK-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.83, ALogP 3.19, HBA 2, HBD 2, PSA 44.7, QED 0.38
Compound (SMILES): COC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(C)c(C)sc3nc12
InChIKey: BOLFGSXQNINCCH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.43, ALogP 3.39, HBA 8, HBD 1, PSA 97.97, QED 0.4
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCOCC1
InChIKey: SXXUXXKNECYUTG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 382.41, ALogP 1.56, HBA 6, HBD 0, PSA 89.71, QED 0.78
Compound (SMILES): CCOc1ccc2c(c1)c1nnc(SCC(=O)N3CCCCC3C)nc1n2C
InChIKey: ZKPXUEJMLILDHD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 0, PSA 73.14, QED 0.61
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: Counterscreen against RAT M5.   (Class of assay: confirmatory) 
Measurement: IC50  3580 nM (pChEMBL 5.446000099182129)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: VTYLAPPZMSIUIZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.85, ALogP 4.9, HBA 5, HBD 2, PSA 62.22, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIKey: YDGODOSFURIMFP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.42, ALogP 4.2, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): CCN(CC)C(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: BZNDPJVEPAODLF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.23, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(COc1ccccc1F)c1ccc(O)cc1O
InChIKey: XHSAFGAQMLTOBV-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 262.24, ALogP 2.5, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3nnc(C4CC4)s3)cc2)n1
InChIKey: XZCWIXKXQCGHJZ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 339.42, ALogP 3.47, HBA 6, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2nc(O)c3ccccc3n2)c1C
InChIKey: ZOQYZCVUNQCAOQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.46, ALogP 3.38, HBA 7, HBD 1, PSA 77.24, QED 0.39
Compound (SMILES): S=C(NCc1ccccc1)NCc1ccccc1
InChIKey: LQZPSWMMTICWHD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.37, ALogP 2.85, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CCCCOC(=O)N1CCOCCOCCN(C(=O)OCCCC)CCOCCOCC1
InChIKey: GUPJBGSLJRKKIS-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 462.58, ALogP 2.54, HBA 8, HBD 0, PSA 96, QED 0.56
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1-n1cnnn1
InChIKey: IQPWJPPZXNWEIA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): O=C(OCc1csc(-c2ccccc2)n1)c1ccccc1O
InChIKey: AZWZWJWKZKCJKA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.36, ALogP 3.87, HBA 5, HBD 1, PSA 59.42, QED 0.74
Compound (SMILES): CC(C)n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: DAEFPNAAMHBGJW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.42, ALogP 4.11, HBA 4, HBD 1, PSA 30.71, QED 0.84
Compound (SMILES): O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: SLXWOZJABCTFAL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.85, ALogP 3.76, HBA 6, HBD 1, PSA 85.45, QED 0.8
Compound (SMILES): Cc1nc2cc(C(=O)OCC(=O)NC(C)C(C)C)ccc2n1-c1ccccc1
InChIKey: ZTNNFWYALCMNJH-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 379.46, ALogP 3.65, HBA 5, HBD 1, PSA 73.22, QED 0.66
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NC(C)C2CC3CCC2C3)c1C#N
InChIKey: YGTZTYURKUODOD-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 345.47, ALogP 3, HBA 5, HBD 2, PSA 86.01, QED 0.8
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: MLOHWVOLTHAXEV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 2.18, HBA 4, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1)C(F)F
InChIKey: AFYSBOFSBZXDRD-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 445.94, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(c1cc(N2C(=O)C3C4CCC(C4)C3C2=O)ccc1Cl)N1CCN(c2ccccc2F)CC1
InChIKey: RLPYAKLRZJYNJW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 481.96, ALogP 3.98, HBA 4, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): N=C(Cn1cncn1)NNC(=O)C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UETYKRBKLFGLLI-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 356.17, ALogP 0.82, HBA 6, HBD 4, PSA 124.79, QED 0.28
Compound (SMILES): c1ccc2c(c1)OCC(c1nnc3n1-c1ccccc1SC3)O2
InChIKey: YNOCYKOVZIRAHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.38, ALogP 3.39, HBA 6, HBD 0, PSA 49.17, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1.Cl
InChIKey: RQQVSZWEVNAKGW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.32, ALogP 1.9, HBA 4, HBD 0, PSA 29.76, QED 0.78
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3cccc(Br)c3)cnn2c1O
InChIKey: NJPVMBJLVSOTIU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.24, ALogP 3.28, HBA 6, HBD 1, PSA 76.72, QED 0.69
Compound (SMILES): O=C(CCCOc1ccccc1)Nc1ccncc1
InChIKey: NDNALXZHTMNZQQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.3, ALogP 2.88, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CN(C)CCCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: PZUMUFDOVFAONE-MDZDMXLPSA-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 296.37, ALogP 3.08, HBA 5, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2
InChIKey: NIVRSVVKSYHBRU-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 375.43, ALogP 3.13, HBA 5, HBD 2, PSA 84.22, QED 0.73
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccccc1Cl
InChIKey: LZFXQKFIHPRDJA-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 464.91, ALogP 3.78, HBA 6, HBD 0, PSA 76.15, QED 0.42
Compound (SMILES): Cc1ccc(N)cc1-n1c(C)ccc1C
InChIKey: RKORJKONKLIMLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.28, ALogP 2.98, HBA 2, HBD 1, PSA 30.95, QED 0.7
Compound (SMILES): COc1cc(CN2CCC(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1O
InChIKey: ZZUFZIBKYNMSCN-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 356.42, ALogP 3.76, HBA 5, HBD 1, PSA 75.84, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C(CCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1.Cl
InChIKey: UMLVDRIVTGTJNH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.69, ALogP 5.56, HBA 6, HBD 2, PSA 76.66, QED 0.35
Compound (SMILES): CCOc1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3cccc4cccc(c34)C2=O)cc1
InChIKey: CRISSOVLMQVVGI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.52, ALogP 5.08, HBA 4, HBD 1, PSA 75.71, QED 0.39
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1
InChIKey: DARNJBWESHZAIZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.98, ALogP 3.35, HBA 5, HBD 2, PSA 97.39, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)CN=C(S)c2cccc(C)c2)cc1
InChIKey: HHPVVVKWNBSVMR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.45, ALogP 3.41, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): CCn1c(/C=C\c2ccccc2C)nc2ccccc2c1=O
InChIKey: ZWVKJFXMRQASEF-SEYXRHQNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 290.37, ALogP 3.9, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJLAGRNZXPNFEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.9, ALogP 3.37, HBA 5, HBD 2, PSA 77.67, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1ccccc1Cl)c1csnn1
InChIKey: RDWJFFDGBRRSPI-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 298.78, ALogP 2.32, HBA 5, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1cccs1
InChIKey: TUDWFVJDMYFQLB-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 362.45, ALogP 4.59, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)c1
InChIKey: WHJFMIUJQHNCPN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.66, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])c1
InChIKey: CIMWZNMDPQYCND-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 344.35, ALogP 2.16, HBA 5, HBD 1, PSA 92.71, QED 0.68
Compound (SMILES): CCN(CC)C(=S)SCC(=O)Nc1nc(=O)c2ccccc2s1
InChIKey: AQQWLZDKIOJRRN-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 367.52, ALogP 2.95, HBA 6, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): COCCCn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: WETZZPZVAAOMLY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 305.35, ALogP 3.35, HBA 3, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): CSc1cccc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: XASOOGGPNWVOCZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.52, ALogP 5.24, HBA 3, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: JFWDNKVXUWYRPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.54, ALogP 2.35, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(N5CCOCC5)n3n2)CCCC4)c1
InChIKey: MEVRLBIBNMVYDC-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 368.87, ALogP 3.77, HBA 5, HBD 0, PSA 42.66, QED 0.69
Compound (SMILES): Cc1ccc(CC(=O)Nc2ccccc2-c2ccccc2)cc1C
InChIKey: KFEKPYWFZHKIQO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP 5.15, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N(Cc2nc(-c3ccc(C)cc3)no2)C(C)C)cc1OC
InChIKey: BZYCPNBCXRXZBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.46, ALogP 4.11, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(=O)cc(O)n2C)cc1
InChIKey: KBLDFCXMAHXNPR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.36, ALogP 1.53, HBA 6, HBD 2, PSA 84.22, QED 0.66
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIKey: FQMTZHRXFZDYII-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4190 nM (pChEMBL 5.377999782562256)
Descriptors: MW 400.91, ALogP 3.55, HBA 7, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=S)NC(=O)c2cccs2)CC1
InChIKey: UKWIELIPPLCARE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.44, ALogP 2.04, HBA 5, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(C)nc5ccccc5c4o3)CC2)c1
InChIKey: QBVQPQASKGQYLU-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 399.49, ALogP 4.87, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCN1CCN(CCO)CC1.Cl
InChIKey: HKJHXJUCNZBQAK-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.84, ALogP 1.59, HBA 4, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)c2ccc(O)nc2)cc1
InChIKey: MNUQIVBNPSXMPK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 433.51, ALogP 4.37, HBA 5, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): COC(=O)c1sc2nc(C)nc(SCC(=O)N3CCC(C(=O)O)CC3)c2c1C
InChIKey: IITGIJXNMDDSEQ-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 423.52, ALogP 2.51, HBA 8, HBD 1, PSA 109.69, QED 0.44