lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)c1cccs1
InChIKey: WNHVMJXGJPAPEP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.32, ALogP 2.74, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(OCC)cc2)c2ccccc21
InChIKey: CIDKBTYELUXBPC-DTQAZKPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.58, ALogP 5.03, HBA 5, HBD 1, PSA 54.7, QED 0.32
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CC1
InChIKey: HYYIRPBDAWLKPM-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 503.6, ALogP 4.67, HBA 7, HBD 0, PSA 89.98, QED 0.38
Compound (SMILES): COC(=O)c1cn(NC(=O)C2CCC(C(C)(C)C)CC2)c(=O)c2ccccc12
InChIKey: JEYPHFYOZSWSSQ-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 384.48, ALogP 3.71, HBA 5, HBD 1, PSA 77.4, QED 0.82
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3C[C@@H](N3CC3)[C@H]2C(C)=O)C1
InChIKey: WRCFYFRXAYMSAE-RWVFOLJUSA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.57, ALogP 3.64, HBA 5, HBD 0, PSA 63.45, QED 0.52
Compound (SMILES): COc1ccc(N(C(=O)CNC(=O)c2ccco2)C(C(=O)NC2CCCCC2)c2ccco2)cc1
InChIKey: QWWXEURGJBCTEQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.53, ALogP 3.83, HBA 6, HBD 2, PSA 114.02, QED 0.48
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CN(C)S(=O)(=O)c1ccccc1
InChIKey: FHFOOGKQDJFVIQ-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 428.51, ALogP 2.79, HBA 6, HBD 0, PSA 96.61, QED 0.55
Compound (SMILES): O=C(C[n+]1ccccc1)N1c2ccccc2Sc2ccccc21.[Cl-]
InChIKey: CHQWDGRHVIPOLX-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 3.8, HBA 2, HBD 0, PSA 24.19, QED 0.67
Compound (SMILES): COC(=O)[C@H](CO)n1cc(-c2cc(C(=O)N3CCNCC3)cc(-c3cn([C@@H](Cc4ccc(O)cc4)C(=O)OC)nn3)c2)nn1.Cl
InChIKey: WAMGCCQIPMXMJJ-CCQIZPNASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 604.62, ALogP 0.62, HBA 14, HBD 3, PSA 186.82, QED 0.21
Compound (SMILES): Cc1cccc(NC(=S)N2CCN(c3ccccn3)CC2)c1
InChIKey: JPGFOPYWBGFBLX-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 312.44, ALogP 2.91, HBA 3, HBD 1, PSA 31.4, QED 0.86
Compound (SMILES): CC1CCN(C(c2nnnn2CCc2ccccc2)C(C)C)CC1
InChIKey: HBYHFBYHUYHEJY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.48, ALogP 3.34, HBA 5, HBD 0, PSA 46.84, QED 0.82
Compound (SMILES): COc1ccc2c(c1)c(C(=O)O)c(C)n2C(C)C
InChIKey: PQTFCCFXTMSFRP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 247.29, ALogP 3.24, HBA 3, HBD 1, PSA 51.46, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cc1
InChIKey: AVGWSHROBOIZDS-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.48, ALogP 5.3, HBA 6, HBD 1, PSA 73.34, QED 0.36
Compound (SMILES): COc1ccc(C(c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: HRZJKYJOXWGSPG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.56, ALogP 4.24, HBA 7, HBD 0, PSA 59.31, QED 0.56
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccc(Cl)cn2)cc1)S(=O)(=O)c1ccccc1
InChIKey: AMDYKVCJDINVML-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.88, ALogP 3.81, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: IGGWRRFRVNFAIX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.87, ALogP 4.25, HBA 6, HBD 0, PSA 81.91, QED 0.23
Compound (SMILES): Fc1ccccc1CNCCc1c[nH]c2ccccc12.O=C(O)C(=O)O
InChIKey: BERGYHJLDUPPKJ-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 268.33, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.68
Compound (SMILES): CN1c2ccc(Cl)cc2C(=O)NC1C1CC=CCC1
InChIKey: PMOKHJAPDZULAY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.77, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FFFPYJTVNSSLBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.34, ALogP 3.98, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)c1ccccc1C(=O)O
InChIKey: CDUNFVWZZFRDED-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 415.85, ALogP 4.81, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: MTQQRWVZXHAEDB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.37, ALogP 3.39, HBA 6, HBD 0, PSA 80.06, QED 0.37
Compound (SMILES): CCn1cnc2scc(-c3ccccc3)c2c1=O
InChIKey: WJTNLXCZNONXCC-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 256.33, ALogP 3.14, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC(C)c1cc(F)cc2c1C[C@](CCN(C)CCCc1nc3ccccc3[nH]1)(OC(=O)C1CC1)CC2.Cl.Cl
InChIKey: RHXQMLWWDYVAER-ARIINYJRSA-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 491.65, ALogP 5.96, HBA 4, HBD 1, PSA 58.22, QED 0.36
Compound (SMILES): COC(=O)c1c(SC)nc2ccccc2c1OCc1ccccc1Cl
InChIKey: JPIZPQDBEBDRJX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.86, ALogP 4.98, HBA 5, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)C1
InChIKey: CCVYYARDAZOYCG-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 404.9, ALogP 5.53, HBA 4, HBD 0, PSA 51.96, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)cc1
InChIKey: YOMMFFDVFZELPA-FMIVXFBMSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.38, ALogP 2.73, HBA 3, HBD 1, PSA 53.05, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIKey: RQGNZHXSTGABNZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.36, ALogP 2.95, HBA 4, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C/Nc3ccccc3O)c3ccccc3C2=O)n1
InChIKey: SMVQIGJVLUNBQW-GHRIWEEISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.4, ALogP 3.74, HBA 5, HBD 2, PSA 82.53, QED 0.42
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1ccco1
InChIKey: IQRPDNUDVFDGQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 2.93, HBA 6, HBD 1, PSA 92.51, QED 0.75
Compound (SMILES): Cc1ccnc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1
InChIKey: HXUKSDIMBGRFKV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCC(C)C2
InChIKey: SVIMZWDLHAUPNE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.39, ALogP 4.25, HBA 8, HBD 1, PSA 116.36, QED 0.36
Compound (SMILES): COCCCN=C(S)NN=C(S)Nc1ccccc1
InChIKey: FJDYQFSKLDFOEH-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 298.44, ALogP 2.21, HBA 3, HBD 4, PSA 58.01, QED 0.21
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)NCc4ccccc4OC)c3C2=O)CC1
InChIKey: BITHLRQCOIBQNE-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 451.52, ALogP 3.2, HBA 5, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): Cc1ccccc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: NBCFSEOTQRYTSM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.53, ALogP 5.72, HBA 1, HBD 2, PSA 24.39, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: SUCVJZXXTIMWSK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.5, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\C=C1\N(C)c2ccccc2C1(C)C
InChIKey: VANSFRDHZRBRTF-IVUDTHCKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 357.46, ALogP 4.65, HBA 3, HBD 0, PSA 35.91, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2OCCO)cc1
InChIKey: PIAOOFXGNRYVIL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.43, ALogP 2.35, HBA 7, HBD 1, PSA 113.17, QED 0.69
Compound (SMILES): CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCCC2)s1
InChIKey: RQPQUPSPHCUYTK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.58, HBA 5, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)Nc3ccc(OC)c(OC)c3)c3c4ccccc4n(C)c3c2=O)cc1
InChIKey: MGGLPYAWWCSSGY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 484.51, ALogP 4.16, HBA 8, HBD 1, PSA 96.61, QED 0.39
Compound (SMILES): NN=C(S)Nc1cccc(Cl)c1
InChIKey: YUSLJYYTYKWSHL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.21
Compound (SMILES): CC(C)(/N=N/C(C)(C)C(=N)N)C(=N)N.Cl.Cl
InChIKey: LXEKPEMOWBOYRF-QDBORUFSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 0.87, HBA 4, HBD 4, PSA 124.46, QED 0.3
Compound (SMILES): CO[C@H]1COC(=O)[C@H](C)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C
InChIKey: FHTCENNRXVNTTJ-OKMFCVTISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.48, ALogP 2.05, HBA 6, HBD 1, PSA 90.93, QED 0.61
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1ccc(N)cc1
InChIKey: KUWKOIRRWUUORM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473, ALogP 3.77, HBA 8, HBD 2, PSA 98.3, QED 0.4
Compound (SMILES): N#CC(C(=O)C1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: HSBMKQZKXKRZHQ-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 267.33, ALogP 3.32, HBA 3, HBD 1, PSA 69.54, QED 0.93
Compound (SMILES): FC(F)(F)c1nc(Oc2ccccc2)c2ccccc2n1
InChIKey: HYATXJUKRNTWHG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.24, ALogP 4.44, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: WFVHNRABLLGJOM-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 392.43, ALogP 1.79, HBA 6, HBD 2, PSA 110.8, QED 0.7
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC
InChIKey: FWWBLXWQDYVDTR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.51, ALogP 3.03, HBA 8, HBD 1, PSA 101.55, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)c1
InChIKey: APOAJSKBAITGTJ-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 430.42, ALogP 4.67, HBA 6, HBD 2, PSA 99.03, QED 0.48
Compound (SMILES): COc1ccc(CN=C(S)Nc2ccccc2F)cc1
InChIKey: QOWFNJRHGPDRLB-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 290.36, ALogP 3.73, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3cccc(C)c3nc21
InChIKey: LBYTYTFRIQXMQJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 2.52, HBA 6, HBD 2, PSA 92.25, QED 0.68
Compound (SMILES): Cc1ccccc1CC1(CO)CCCN(C(=O)c2ccccc2N(C)C)C1
InChIKey: MMHPAUQYRGGMME-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 366.51, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): CCC1=NN(C(=O)c2ccc(Br)cc2)C(O)(c2ccc(C)cc2)C1
InChIKey: RGTFGGNSTXCLLS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.28, ALogP 4.21, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3c4ccccc4nc-3c2O)cc1
InChIKey: FYXNWLITGZIGBU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.53, ALogP 4.66, HBA 9, HBD 2, PSA 115.3, QED 0.26
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(CCCN1CCOCC1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: TUOLZOXQZKPVMM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 534.73, ALogP 5.1, HBA 5, HBD 2, PSA 77.67, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3nc2O)OCO4)cc1
InChIKey: DYDLUROIQZUCBA-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 463.52, ALogP 4.97, HBA 7, HBD 2, PSA 93.15, QED 0.42
Compound (SMILES): Cc1c(C)[n+]([O-])c(-c2ccc(F)cc2)c(C)[n+]1[O-]
InChIKey: NYJRVHSLOMBXHM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.26, ALogP 1.68, HBA 2, HBD 0, PSA 53.88, QED 0.57
Compound (SMILES): CCOC(=O)CSc1nc(O)c2c(C)c(C)sc2n1
InChIKey: KPLIILSPLZUFTC-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 298.39, ALogP 2.67, HBA 7, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: HSRKTALGGYHIPX-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 470.39, ALogP 4.64, HBA 7, HBD 1, PSA 90.25, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(-c4cccs4)sc3n2)cc1C
InChIKey: BMMKWWVJMNBTCP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 427.51, ALogP 3.62, HBA 9, HBD 0, PSA 82.79, QED 0.44
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1C
InChIKey: XZWSNRXDFYSPDV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 517.61, ALogP 4.66, HBA 5, HBD 2, PSA 108.72, QED 0.34
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)cc(OC)c1OC
InChIKey: ALDMSJVXSJROCI-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.88, ALogP 4.29, HBA 8, HBD 1, PSA 95.71, QED 0.5
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](C/C=N\OC[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1OC(C)=O
InChIKey: VUZVOPBXGXQFAY-QQCMELMISA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.58, ALogP 4.07, HBA 8, HBD 0, PSA 92.65, QED 0.18
Compound (SMILES): N#Cc1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)sc2c1CCCC2
InChIKey: ZHIFLQXYGSUKOZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 481.01, ALogP 5.01, HBA 8, HBD 1, PSA 96.49, QED 0.32
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccco1
InChIKey: VHCFZJMFXDXAOX-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 312.41, ALogP 4.32, HBA 2, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1
InChIKey: QNQGZBZEMUQMCU-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 1.98, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): Nc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIKey: LYIBWAQRUZXFGC-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 8959 nM (pChEMBL 5.050000190734863)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.52
Compound (SMILES): Cl.c1coc(CN(Cc2cccs2)Cc2nnnn2C2CCCCC2)c1
InChIKey: UUAPWCBHONCRCR-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 357.48, ALogP 4.04, HBA 7, HBD 0, PSA 59.98, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C(C(=O)N1CCC3(CC1)OCCO3)C(c1ccccc1F)N(C)C2=O
InChIKey: DKEYYYOFCKTXQJ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.52, ALogP 3.12, HBA 6, HBD 0, PSA 77.54, QED 0.66
Compound (SMILES): Cn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21
InChIKey: WGEXHDWXMBBNCX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.42, ALogP 3.74, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MTOYXQGOAQKRAW-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 270.24, ALogP 2.98, HBA 5, HBD 0, PSA 77.76, QED 0.42
Compound (SMILES): CCOc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1
InChIKey: VGXKZZJKZUGZQX-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 295.39, ALogP 3.89, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: PUSGFHQEHMFJQT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 582.52, ALogP 5.63, HBA 6, HBD 2, PSA 104.29, QED 0.24
Compound (SMILES): CCc1ccc(C(=O)/C=C/c2cnn(C)c2C)s1
InChIKey: DYJOGMNJJBXKCS-FNORWQNLSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.36, ALogP 3.25, HBA 4, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): COc1ccccc1N1C(=O)CC(Nc2ccc(N3CCOCC3)cc2)C1=O
InChIKey: ZTVXIWWMBDHWSJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 2.28, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): COc1cccc(C(=O)/C=C/c2ccc(SC)cc2)c1
InChIKey: HSCMNNOGPNMPCD-DHZHZOJOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.38, ALogP 4.31, HBA 3, HBD 0, PSA 26.3, QED 0.46
Compound (SMILES): CC(C)c1ccc(CNc2cc(N3CCCC3)ccc2[N+](=O)[O-])cc1
InChIKey: WZMPHVIEYVVAIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 4.93, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccc(Cl)cc1
InChIKey: BEDOCBXEFIJATK-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 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 383.26, ALogP 4.13, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccc4nc(C)c(C)nc4c3)C2)n1
InChIKey: QZWYSLSRYCGNFM-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 390.49, ALogP 3.51, HBA 6, HBD 1, PSA 83.9, QED 0.74
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5CC4(C)[C@H]3CCC21C
InChIKey: POZRVZJJTULAOH-XVOGMACCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)n[nH]c2-c2ccc(OCC(=O)NN)cc2O)cc1
InChIKey: BNUDLNJGHPVWMB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.36, ALogP 2.85, HBA 6, HBD 4, PSA 122.49, QED 0.28
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCOCC1
InChIKey: MVIZQXDQGRBUOO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.34, ALogP 2.89, HBA 5, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)no1
InChIKey: SITPXZOHIYAQNL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.22, ALogP 3.72, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): Nc1nc(CSc2n[nH]c(-c3ccccc3)n2)nc(Nc2ccccc2)n1
InChIKey: DUTRQVGJYKEYQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.45, ALogP 3.27, HBA 8, HBD 3, PSA 118.29, QED 0.44
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: WEBZBTROZLJPQN-XYOKQWHBSA-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 295.3, ALogP 1.82, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): CCCCCn1c(C(Cc2ccccc2)NC(=O)COC)nc2ccccc21
InChIKey: ADEADMAFGPSFNM-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 379.5, ALogP 4.27, HBA 4, HBD 1, PSA 56.15, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3sc(C(=O)NCc4ccco4)c(C)c3c2=O)cc1Cl
InChIKey: GZUGCGSNNTUSTN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.94, ALogP 3.89, HBA 7, HBD 2, PSA 106.23, QED 0.44
Compound (SMILES): Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)NC3=NCCS3)c2c1
InChIKey: ZBTJZTJIHSKETF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 426.34, ALogP 4.81, HBA 4, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1
InChIKey: PZYZNVLXKYMURF-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 356.33, ALogP 3.21, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1cccnc1)c1cccs1
InChIKey: KTZLMMCIMKRYOJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.35, ALogP 2.27, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): CCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21
InChIKey: KAAWEKKBDDDBBS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.42, ALogP 3.01, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): O=c1ccc2c(o1)/C(=C/C=C(Cl)Cl)CCC2
InChIKey: TXIZUPRKXYUHNR-XBXARRHUSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.12, ALogP 3.68, HBA 2, HBD 0, PSA 30.21, QED 0.77
Compound (SMILES): CC(=O)Oc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: NFGSWUOZIJAFOL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.44, ALogP 2.19, HBA 7, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): COc1ccc(O)c(-c2c(C)n[nH]c2-c2ccc(Cl)cc2)c1
InChIKey: JWUCGLNVBCCDOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.77, ALogP 4.42, HBA 3, HBD 2, PSA 58.14, QED 0.75