lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1
InChIKey: CGJPFBJCHGHBGR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(OC)cc(OC)c3)CC2)cc1
InChIKey: DXZWVLDGSCREJU-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.53, ALogP 1.66, HBA 7, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): Oc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ZTGOKSHBIQSGJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): Cl.c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: DIKWZEPKULLMFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): c1ccc(CN2CCC(Nc3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: YPLQRLFGAHJJMA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 394.52, ALogP 5.37, HBA 4, HBD 1, PSA 41.05, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: UHQIKTAVLMIABA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.27, ALogP 3.71, HBA 3, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): Oc1nc2ccccc2nc1/C=C/c1ccc(F)cc1
InChIKey: ZSLSXFWCXGSCRK-JXMROGBWSA-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 266.28, ALogP 3.64, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: ZRVXFMDTQBOVKD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.56, ALogP 4.73, HBA 9, HBD 1, PSA 102.33, QED 0.3
Compound (SMILES): c1csc(Cc2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)c1
InChIKey: CHIKRUVVHFEGLK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.43, ALogP 2.72, HBA 7, HBD 1, PSA 71.76, QED 0.63
Compound (SMILES): Cc1c(OCc2nn[nH]n2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: YTMBFCRZXZVURD-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 312.33, ALogP 2.07, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)c(Cl)c3)n2)CC1
InChIKey: GDNWRIQWTSWIDK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 439.95, ALogP 3.49, HBA 8, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)NCc1ccc(F)cc1
InChIKey: VFQIVKZUNCYPMP-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 374.44, ALogP 3.64, HBA 5, HBD 1, PSA 60.33, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: UOVREBVLJWDSTB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.44, ALogP 3.34, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cc1ccccc1C(=O)OCn1nnc2ccccc2c1=O
InChIKey: UMELKUVDGKDHFE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.3, ALogP 1.91, HBA 6, HBD 0, PSA 74.08, QED 0.69
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(OC)ccc3OC)n2)s1
InChIKey: WMNVADRVQWPRIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.6, ALogP 5.85, HBA 8, HBD 2, PSA 85.37, QED 0.38
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3C(F)(F)F)nc3ccccc23)CC1
InChIKey: UUGFTCHJHZFNHS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.39, ALogP 4.07, HBA 4, HBD 0, PSA 32.26, QED 0.68
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: DYLWYHLPRCPPQD-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 292.24, ALogP 2.16, HBA 5, HBD 0, PSA 73.06, QED 0.79
Compound (SMILES): Clc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: UFLCBIQQTOCIHZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 242.71, ALogP 3.74, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Br.COc1ccc(-c2cn3ccccc3n2)cc1OC
InChIKey: FNDQHZSYRWAXJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 4606.2 nM (pChEMBL 5.340000152587891)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): CN(c1nc2ccccc2n2c(-c3ccco3)nnc12)S(=O)(=O)c1ccccc1
InChIKey: NEAXKUDYCSRQCQ-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 405.44, ALogP 3.36, HBA 7, HBD 0, PSA 93.6, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1
InChIKey: XTBYHUKHLJIHCW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.6, ALogP 3.66, HBA 7, HBD 0, PSA 49.14, QED 0.41
Compound (SMILES): Clc1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: DKACBZOTLOOORO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.83, ALogP 3.85, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=C(O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
InChIKey: GRUBUFLJTCRPCA-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 368.41, ALogP 3.18, HBA 4, HBD 1, PSA 87.57, QED 0.72
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1cccc(C#N)c1
InChIKey: ZUMKSOBMKMPTSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 3.64, HBA 5, HBD 1, PSA 70.83, QED 0.78
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c(C)o1
InChIKey: JRCUYAZYAQQOHL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.31, ALogP 2.71, HBA 6, HBD 0, PSA 74.97, QED 0.64
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)n1
InChIKey: HTNXZTLBVIXWCB-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  1047.79 nM (pChEMBL 5.980000019073486)
Descriptors: MW 280.67, ALogP 1.5, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: HPQWCXKMGODMNW-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 336.44, ALogP 4.02, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NCc2nc3ccccc3[nH]2)cc1
InChIKey: FOJASYMTPCSOFM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.35, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1
InChIKey: ZXGIJDFCDVNYKS-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 429.52, ALogP 2.93, HBA 6, HBD 1, PSA 75.92, QED 0.53
Compound (SMILES): CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIKey: KGXFOPOXFFNRAL-LMNIDFBRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 1.63, HBA 5, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: IULCOBQYDHLXTF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.27, ALogP 2.98, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: UFOCEBOQGSMGAT-XYOKQWHBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.32, ALogP 0.38, HBA 7, HBD 4, PSA 140.98, QED 0.34
Compound (SMILES): CCCCOC(=O)CNc1nnc(SCC(=O)OCC)nc1O
InChIKey: KQVIFQDYXITVCY-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 344.39, ALogP 0.99, HBA 10, HBD 2, PSA 123.53, QED 0.36
Compound (SMILES): CCN1C=C(Cc2ccc(OC)cc2)C2=C(C1)C(c1ccc(OC)cc1)C(C#N)=C(N)O2
InChIKey: LSLYBGCMZYXURD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.52, ALogP 4.23, HBA 6, HBD 1, PSA 80.74, QED 0.74
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIKey: WLYURXRLNCOTBD-CCEZHUSRSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 422.44, ALogP 5.25, HBA 5, HBD 1, PSA 93.82, QED 0.32
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CAQZKBGZHKAUSM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.48, ALogP 2.41, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(S)=Nc3cccc(C)c3C)c2)cc1
InChIKey: SPCWCFZASUHSHX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 510.69, ALogP 5.74, HBA 5, HBD 3, PSA 83.03, QED 0.21
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: YQVIQYUBUPBNGC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.19, ALogP 3.36, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): O=C(O)[C@@H](S)[C@H](S)C(=O)O
InChIKey: ACTRVOBWPAIOHC-LWMBPPNESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.22, ALogP -0.25, HBA 4, HBD 4, PSA 74.6, QED 0.45
Compound (SMILES): CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O
InChIKey: LTEKYZOLYJOVKG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.53, ALogP 3.3, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
InChIKey: VJEAKBYAUHOEEU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 417.46, ALogP 3.58, HBA 7, HBD 1, PSA 103.92, QED 0.34
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc2ccccc2c1
InChIKey: JWHURRLUBVMKOT-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.35, ALogP 3.15, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CC1(C)CC(=O)C(CC2=C(O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: FUBBMUWBTVRWRE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.37, ALogP 3.15, HBA 4, HBD 1, PSA 71.44, QED 0.79
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc12
InChIKey: JKPIFKMOJIQFTL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.24, ALogP 3.41, HBA 5, HBD 1, PSA 77.4, QED 0.68
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc(Br)c1O
InChIKey: CUHWDVVYPFZCKT-XGICHPGQSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 423.65, ALogP 3.28, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3nc(C)cc(C)n3c2Nc2c(C)cccc2C)cc1
InChIKey: ADTGVCJCNYUAHB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 372.47, ALogP 5.38, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCCCC3)nc(C)nc21
InChIKey: LHGCRJXNSUKLTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.51, ALogP 4.25, HBA 6, HBD 1, PSA 58.87, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc2c(O)c(Br)cc(Br)c12
InChIKey: KNWNKJAGMRHATC-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  56650 nM (pChEMBL 4.247000217437744)
Descriptors: MW 437.11, ALogP 4.27, HBA 5, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1
InChIKey: XILIZODGNZSFLH-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 361.4, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.54
Compound (SMILES): O=C1NC(=S)SC1=C1CCCCCC1
InChIKey: LBNZBMZVSDLBMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 227.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: RKYKEXUGEHJUOI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.42, ALogP 3.9, HBA 4, HBD 1, PSA 70.75, QED 0.69
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIKey: ULACOYVYZRYLCW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1cc(OC)ccc1OC)C(C#N)=C(N)O2
InChIKey: LILOENSWCWHNFU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 90870 nM (pChEMBL 4.039999961853027)
Descriptors: MW 384.39, ALogP 1.75, HBA 8, HBD 2, PSA 132.48, QED 0.72
Compound (SMILES): Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1cccc(COc2ccc(Cl)cc2)c1
InChIKey: FZHMFUGXAAQGRH-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 535.9, ALogP 6.73, HBA 4, HBD 1, PSA 56.15, QED 0.16
Compound (SMILES): Cc1ccc(OCc2nnc(SC3CCc4ccccc4C3=O)n2C)cc1
InChIKey: MGISCYPVPASPCC-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 379.49, ALogP 3.99, HBA 6, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): Cc1nn2c(NCCCN(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: UJVPNLQXBDIMCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.48, ALogP 3.56, HBA 5, HBD 1, PSA 45.46, QED 0.69
Compound (SMILES): CCC1CCCCN1C(=O)COC(=O)c1cc2ccccc2cc1O
InChIKey: FIHOXQFVGFCRLO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.41, ALogP 3.49, HBA 4, HBD 1, PSA 66.84, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CC3Sc4ccccc4NC3=O)CC2)c1
InChIKey: CQNHKRPCQSBZED-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.53, ALogP 3.46, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2ccco2)nn1-c1ccccc1
InChIKey: SHZKHMMWAQIQNH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 2, PSA 100.56, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CC)CC)ccc1-2
InChIKey: AEESOEJLSASDMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 465.6, ALogP 2.95, HBA 6, HBD 1, PSA 107.35, QED 0.41
Compound (SMILES): COc1cccc(-c2[nH]nc3c2C(c2ccoc2)C(C#N)=C(N)O3)c1
InChIKey: BFSGOLWAUQDRDV-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 334.34, ALogP 2.9, HBA 6, HBD 2, PSA 110.09, QED 0.76
Compound (SMILES): CC(=O)c1cn(CCOc2ccccc2C)c2ccccc12
InChIKey: MLUGAQLEAMVUAN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.37, ALogP 4.23, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIKey: RHJYBYJQABKPKJ-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 474.56, ALogP 3.01, HBA 7, HBD 1, PSA 108.91, QED 0.61
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ccc(O)cc3)CC2)c1C
InChIKey: SYRSNBPYGDVXGY-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 374.51, ALogP 3.14, HBA 4, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1CCc1ccccc1
InChIKey: MBRDGFOICWUHEA-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.64, ALogP 4.79, HBA 8, HBD 1, PSA 77.63, QED 0.3
Compound (SMILES): COc1ccc(OCC(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1
InChIKey: YSUWNQFHBDYJDA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.48, ALogP 3.84, HBA 4, HBD 2, PSA 59.59, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CCCS(=O)(=O)c2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)cc1OC
InChIKey: DGEROVMCCQBAGD-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 569.56, ALogP 4.39, HBA 9, HBD 1, PSA 125.94, QED 0.33
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: RHUJLVIFCDHLLH-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 387.47, ALogP 4.76, HBA 6, HBD 1, PSA 72.53, QED 0.43
Compound (SMILES): Cc1cc(SCC(=O)c2cccc([N+](=O)[O-])c2)nc(O)n1
InChIKey: QCCMXRROFXLIMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.31, ALogP 2.37, HBA 7, HBD 1, PSA 106.22, QED 0.3
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc3cc(OC)ccc3c2)C1
InChIKey: JIUQYIJYFWHPQM-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 377.49, ALogP 4.16, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1)oc1ccccc12
InChIKey: IVTVPMSEJREBQY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 424.48, ALogP 4.1, HBA 5, HBD 1, PSA 88.85, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: PARYXWHDTYLTQP-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29903 nM (pChEMBL 4.52400016784668)
Descriptors: MW 348.26, ALogP 2.68, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccc(-c2nn(-c3ccccc3)cc2CO)cc1
InChIKey: WQMMJIPHODCFRH-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 422.49, ALogP 4.38, HBA 6, HBD 2, PSA 76.1, QED 0.43
Compound (SMILES): Cc1ccc2c(CC(=O)OCC(=O)Nc3ccc(Cl)cn3)coc2c1
InChIKey: COHLULXQBOSZOJ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14240 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.78, ALogP 3.51, HBA 5, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CCS(=O)(=O)C2)cc1
InChIKey: DDSRWPOHYBYCCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 425.51, ALogP 3.18, HBA 5, HBD 0, PSA 84.66, QED 0.59
Compound (SMILES): O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: FRSALIPXDMWDSD-PTNGSMBKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): CCc1ccc2nc(NC(=O)c3ccc4c(O)nc(CN5CCOCC5)nc4c3)sc2c1
InChIKey: OITDDRGMTMXSCY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 8229.68 nM (pChEMBL 5.079999923706055)
Descriptors: MW 449.54, ALogP 3.59, HBA 8, HBD 2, PSA 100.47, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCCC1C(=O)O
InChIKey: DEAVWQSRBJQFEW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.33, ALogP 2.3, HBA 4, HBD 2, PSA 92.7, QED 0.83
Compound (SMILES): COc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: AIEXCDYOJXPKDW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.23, ALogP 3.06, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2ccc(C)cc2)n1
InChIKey: VNUJYBRCPGQULU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 270.29, ALogP 2.43, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2[C@H]3C(=CC[C@H]2C1=O)C(=O)[C@H]1O[C@H]1[C@H]3O
InChIKey: XKNIKOXLOGRLET-JAZDEQKSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.33, ALogP 0.04, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2C1C(N(C)C)C(O)=C(C(N)=O)C(=O)[C@H]1O
InChIKey: DRKMHDAKULCOKQ-MMUCWKBASA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.42, ALogP 0.56, HBA 9, HBD 5, PSA 170.62, QED 0.34
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(C)c1
InChIKey: SKJJIFRWCCSXGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2ccco2)c2nc3ccccc3nc21
InChIKey: OOUJDPHYZCFLMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.47, ALogP 3.46, HBA 7, HBD 0, PSA 79.54, QED 0.52
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIKey: BIJCVBSYTKBOCK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91161 nM (pChEMBL 4.039999961853027)
Descriptors: MW 499.57, ALogP 4.6, HBA 5, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CC(C)=CC1C(C(=O)Nc2ccc(Br)cn2)C1(C)C
InChIKey: AXIVSTHBJFCRNV-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 323.23, ALogP 4.02, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: QOCOJJFPPCDSEM-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 279.34, ALogP 3.7, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)c3ccccc3n2)nc1
InChIKey: GDFHWMRKPNTHRO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  23033 nM (pChEMBL 4.638000011444092)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CC(/C=C/c1ccc(C)o1)=C\C(=O)O
InChIKey: HFJUOHSFXVJLLK-VSAQMIDASA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 192.21, ALogP 2.63, HBA 2, HBD 1, PSA 50.44, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1
InChIKey: GQBLQOSTFOGIEI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.5, ALogP 3.6, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)c1
InChIKey: GSHATTGVICZJAR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.54, ALogP 3.84, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): CC1Cn2c(nnc2-c2cc3ccccc3cc2O)S1
InChIKey: QTSVSHZDVQRJCV-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 283.36, ALogP 3.3, HBA 5, HBD 1, PSA 50.94, QED 0.74