lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1C1CC1
InChIKey: POYIUIQVPFFNQR-VCHYOVAHSA-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 297.36, ALogP 2.91, HBA 4, HBD 2, PSA 66.62, QED 0.67
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2C)cc1OC
InChIKey: REGCEEMYKZEAEG-WSDLNYQXSA-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 336.4, ALogP 3.79, HBA 6, HBD 1, PSA 68.63, QED 0.57
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1
InChIKey: QLCYSVYRXFUBPX-LVZFUZTISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): CSCCOC(=O)COc1ccc(/C=N/NC(=O)c2nn(C)cc2Cl)cc1
InChIKey: WJDYGLWOMVHSNN-DJKKODMXSA-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 410.88, ALogP 2.12, HBA 8, HBD 1, PSA 94.81, QED 0.29
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: HVAAMDRXQLISAF-JVWAILMASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 490.59, ALogP 5.06, HBA 7, HBD 2, PSA 105.81, QED 0.35
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/c1ccc2cccc(O)c2n1
InChIKey: KZVMNAFGURGZAA-OEAKJJBVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.4, ALogP 3.79, HBA 4, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: GSRCZINUQSKFQB-JFLMPSFJSA-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 498.5, ALogP 2.74, HBA 11, HBD 1, PSA 125.65, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(C2CCCC/C2=N\OCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: ANSRACCRAIQCOC-DYTRJAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.37, ALogP 4.87, HBA 6, HBD 0, PSA 107.87, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: PHIQZLDUGKZMDE-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 505.57, ALogP 3.53, HBA 6, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Oc1onc(-c2ccccc2)c1/C=N/c1ccc(Cl)cc1
InChIKey: MEVKXQHNAGYXHB-VCHYOVAHSA-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 298.73, ALogP 4.45, HBA 4, HBD 1, PSA 58.62, QED 0.73
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)c1O
InChIKey: FPVZBDAIWMKLEV-WSDLNYQXSA-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 408.41, ALogP 3.41, HBA 7, HBD 3, PSA 126.09, QED 0.31
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1
InChIKey: RFTAWJCWDFPEEO-ADCWSOHQSA-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 309.37, ALogP 2.92, HBA 4, HBD 2, PSA 62.72, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2)o1
InChIKey: RPBHGVFPWXVBFD-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.34, ALogP 3.27, HBA 4, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1
InChIKey: OUCPBWAQUZOVJP-DHRITJCHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.51, ALogP 2.42, HBA 11, HBD 2, PSA 149.58, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2)ccc1O
InChIKey: SUYNYZZSBOCBER-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 270.29, ALogP 2.16, HBA 4, HBD 2, PSA 70.92, QED 0.66
Compound (SMILES): COCCCNC(=O)C(=O)N/N=C/c1ccc(OCC(=O)Nc2cccc(Cl)c2C)c(OC)c1
InChIKey: REYXDZZFIZNOAV-LGJNPRDNSA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 490.94, ALogP 2.28, HBA 7, HBD 3, PSA 127.35, QED 0.19
Compound (SMILES): NC(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: KJQCJIXHMGBMJO-VGOFMYFVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 275.29, ALogP 2.51, HBA 5, HBD 1, PSA 98.59, QED 0.53
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3OC)C(=O)N2Cc2ccco2)cc1
InChIKey: TWOCKINRHLWUPA-IZHYLOQSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 465.53, ALogP 4.46, HBA 7, HBD 1, PSA 93.37, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: ULPOBYGRTKVPCQ-LFVJCYFKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.54, ALogP 4.24, HBA 6, HBD 1, PSA 104.91, QED 0.3
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/n1c(S)nnc1C1CCCCC1
InChIKey: COPXCQXDBIJBRS-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.4, ALogP 4.52, HBA 5, HBD 1, PSA 43.07, QED 0.65
Compound (SMILES): Br.COc1ccc(/N=C/C=C2\C=C(c3ccccc3)OC(C)(C)O2)cc1
InChIKey: OZMZYULOGKLHNU-MXXHVNNYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.4, ALogP 5.11, HBA 4, HBD 0, PSA 40.05, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3ccc(C)s3)CC2)cc1
InChIKey: DZKIWPFVEPUDEA-CPNJWEJPSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.47, ALogP 3.52, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): CC1=CCC(C(=O)N/N=C/c2cccs2)C(c2ccc(F)cc2)C1
InChIKey: ZQGQHRAYNLRGET-CIAFOILYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 4.48, HBA 3, HBD 1, PSA 41.46, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccccn1
InChIKey: ZDZRPVSRIOPDPC-MHWRWJLKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccn2)cc1
InChIKey: KMSXXCSIRRCEPC-LPYMAVHISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.43, ALogP 1.81, HBA 5, HBD 2, PSA 86.69, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc(OC)c1OC
InChIKey: SNZVVGUQFPVOMK-VXLYETTFSA-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 389.43, ALogP 2.73, HBA 6, HBD 3, PSA 101.41, QED 0.38
Compound (SMILES): Cc1nnc(N/N=C/c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)n1N.Cl
InChIKey: ZHOWYGHZCHBCEC-CSFJJMQLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.26, ALogP 3.63, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): COc1cccc2cc(/C(C)=N/Nc3nc(-c4cc(C)ccc4C)cs3)c(=O)oc12
InChIKey: MEQGXJPJYRWPMQ-MFKUBSTISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.51, ALogP 5.38, HBA 7, HBD 1, PSA 76.72, QED 0.27
Compound (SMILES): C/C(=N\NC(=O)c1ccccn1)c1ccc(C(=O)O)s1
InChIKey: DUBTUZGQVWLKCM-OVCLIPMQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.32, ALogP 2, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1
InChIKey: MUFLFHJOVXSNBI-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.3, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1
InChIKey: CLQYYXUSAQGRMT-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.31, ALogP 3.41, HBA 6, HBD 0, PSA 77.58, QED 0.54
Compound (SMILES): CC(C)CNC(=O)C(=O)N/N=C/c1cccs1
InChIKey: VLGZQXIQYNOEDW-NTUHNPAUSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.33, ALogP 0.97, HBA 4, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): C(=N/Nc1nn2cnnc2c2ccccc12)\c1ccco1
InChIKey: IYKCZYPIGKLPSM-OVCLIPMQSA-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 278.28, ALogP 2.32, HBA 7, HBD 1, PSA 80.61, QED 0.46
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)n1N.Cl
InChIKey: FKNRSCQQAQKSCH-LIUCOPNQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.32, ALogP 1.7, HBA 8, HBD 3, PSA 131.56, QED 0.37
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)N5CCC(C(N)=O)CC5)cc4)c(=S)[nH]c3c2c1
InChIKey: NUXCULRKQQHALQ-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 491.57, ALogP 2.93, HBA 6, HBD 3, PSA 126.21, QED 0.37
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(N2CCOCC2)s1
InChIKey: DFOLIZKNAOSKGK-VGOFMYFVSA-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 263.33, ALogP 1.06, HBA 7, HBD 0, PSA 55.54, QED 0.78
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccco1
InChIKey: OAYJZOZNUBOJJR-MDWZMJQESA-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 273.32, ALogP 2.05, HBA 7, HBD 1, PSA 61.14, QED 0.59
Compound (SMILES): O=C(Cn1ccc(C(F)(F)F)n1)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: HIYKXPSWUCKZAM-SRZZPIQSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.36, ALogP 1.89, HBA 6, HBD 1, PSA 71.75, QED 0.63
Compound (SMILES): COc1ccc(OC)c(/C=N/N(C)c2ccccc2)c1
InChIKey: ODISPFXEQXIPLE-SFQUDFHCSA-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 270.33, ALogP 3.17, HBA 4, HBD 0, PSA 34.06, QED 0.62
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2c[nH]c3ccccc23)[nH]n1
InChIKey: XZKOWGCJXZGGCW-CAOOACKPSA-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  63960 nM (pChEMBL 4.193999767303467)
Descriptors: MW 323.39, ALogP 2.63, HBA 6, HBD 3, PSA 87.54, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccc2ccccc2c1
InChIKey: DJYKJOQULWTKMR-LDADJPATSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.38, ALogP 4.06, HBA 3, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(N2CCOCC2)cc1
InChIKey: MEBPKEVWVBDVKT-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.84, ALogP 3.33, HBA 4, HBD 1, PSA 53.93, QED 0.67
Compound (SMILES): C/C(=N\OCC(=O)Nc1ccccc1C(=O)O)c1cccs1
InChIKey: JALSLBYAWNKONG-LICLKQGHSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.35, ALogP 2.83, HBA 5, HBD 2, PSA 87.99, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)C2CC2c2ccccc2)cc1
InChIKey: OYZZCWPTOMESCN-DEDYPNTBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.4, ALogP 3.01, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: JVMQNYSUHPKVRV-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.42, ALogP 1.32, HBA 9, HBD 1, PSA 99.1, QED 0.41
Compound (SMILES): CCC/C=N/NC(=O)c1ccccc1O
InChIKey: ODIIHAZSCZIKRW-XYOKQWHBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 206.25, ALogP 1.91, HBA 3, HBD 2, PSA 61.69, QED 0.58
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)cc1Cl
InChIKey: DBSYGLWXNBYGDV-FRKPEAEDSA-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 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): C/C(=N\N=C(/N)SC1CC(=O)N(c2ccc(Br)cc2)C1=O)c1cccs1
InChIKey: DWFVUIWEJUAGOA-KEBDBYFISA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.37, ALogP 3.61, HBA 6, HBD 1, PSA 88.12, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: GGKKFBQWCWHOLG-UKWGHVSLSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.77, ALogP 3.22, HBA 5, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(CC)CC1
InChIKey: BGBYVELLXCYFBF-HMMYKYKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.28, ALogP 2.92, HBA 5, HBD 1, PSA 57.17, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccccc1O
InChIKey: CRWNZUBUBIULHB-BQYQJAHWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.25, ALogP 2.68, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1
InChIKey: RWYUEZZUMCZNTB-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.48, ALogP 1.37, HBA 7, HBD 5, PSA 134.49, QED 0.22
Compound (SMILES): CC12CCC(C/C1=N\NC1=NC(=O)/C(=C\c3cccc(Br)c3)S1)C2(C)C
InChIKey: XGBYPXJUPDRINW-GLAYHYRKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.39, ALogP 5.21, HBA 4, HBD 1, PSA 53.82, QED 0.52
Compound (SMILES): O=C/C(=N/Nc1ccccc1)C(=O)c1ccco1
InChIKey: DFAHAWHPFTWAGJ-PTNGSMBKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 242.23, ALogP 2.13, HBA 5, HBD 1, PSA 71.67, QED 0.29
Compound (SMILES): COc1ccc(CC(=O)N/N=C(/C)CC(=O)N(C)c2ccccc2)cc1
InChIKey: JCAFDTBMPMTSSA-QNGOZBTKSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 353.42, ALogP 2.78, HBA 4, HBD 1, PSA 71, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)C1c1ccc(Br)o1
InChIKey: RTTCPVGYQYMILG-SSZFMOIBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.25, ALogP 4.24, HBA 6, HBD 1, PSA 81.26, QED 0.59
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: MOZULBXKFAYUIT-VCHYOVAHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.31, ALogP 3.21, HBA 4, HBD 2, PSA 74.83, QED 0.58
Compound (SMILES): O=S1(=O)N=C(N/N=C/c2ccco2)c2ccccc21
InChIKey: YFQPMVGQAGVRMT-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.29, ALogP 1.35, HBA 5, HBD 1, PSA 84.03, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1cccnc1
InChIKey: PQLZPBOPLIVWEX-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.45, ALogP 3.32, HBA 6, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3nc2O)ccc1O
InChIKey: QDLPQLZVMMRPSS-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 310.31, ALogP 2.5, HBA 7, HBD 3, PSA 99.86, QED 0.51
Compound (SMILES): CCCCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: OFUWBAUMAHWCLH-HYARGMPZSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.41, ALogP 5.07, HBA 3, HBD 1, PSA 45.97, QED 0.51
Compound (SMILES): Cc1ccc(NC2=C/C(=N\S(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1
InChIKey: LCGOLHKLWOZZSZ-LYBHJNIJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 4.74, HBA 5, HBD 1, PSA 75.6, QED 0.66
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: QRIGMIDAYWJCJY-WSDLNYQXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.52, ALogP 4.88, HBA 7, HBD 1, PSA 76.72, QED 0.34
Compound (SMILES): O=C(N/N=C\c1cccc([N+](=O)[O-])c1O)C1COc2ccccc2O1
InChIKey: FTHRCKNDVXGPHI-IUXPMGMMSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.3, ALogP 1.59, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): C/C(CCc1oc2ccc(Br)cc2c1-c1ccc(C)o1)=N/O
InChIKey: VULOURFNUUQXKY-GRSHGNNSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.22, ALogP 5.55, HBA 4, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(OC)ccc(OC)c21
InChIKey: IFVRGRIEVUNDOU-FCQUAONHSA-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 439.49, ALogP 3.13, HBA 7, HBD 0, PSA 90.2, QED 0.57
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(Br)c1
InChIKey: WOSCYVQMBIRTRF-WYMLVPIESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.23, ALogP 2.95, HBA 8, HBD 1, PSA 94.65, QED 0.8
Compound (SMILES): C=CCN1C(=O)/C(=C/C(=O)OC)S/C1=N\NC(=O)c1ccccc1
InChIKey: NQNZJAWNVOSNGV-XOMYGGGSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.38, ALogP 1.51, HBA 6, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): Cc1nnc(C)n1/N=C/c1cc(Br)ccc1O
InChIKey: AVBPKESBYDKXKV-AWNIVKPZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.14, ALogP 2.25, HBA 5, HBD 1, PSA 63.3, QED 0.86
Compound (SMILES): CCN(/N=C/c1cccs1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: AXAWZVZCZFKNTL-MDWZMJQESA-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 278.34, ALogP 1, HBA 6, HBD 1, PSA 70.46, QED 0.67
Compound (SMILES): COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O
InChIKey: YKOHJTAMXQFELQ-HYARGMPZSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.47, ALogP 2.87, HBA 6, HBD 1, PSA 57.53, QED 0.79
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: NNMGHFLWUUICQJ-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.32, ALogP 2.86, HBA 6, HBD 1, PSA 114.81, QED 0.34
Compound (SMILES): COCCn1/c(=N\C(=O)CCS(=O)(=O)c2ccccc2)sc2c(OC)ccc(OC)c21
InChIKey: LWSGUSAMUDKBLS-QURGRASLSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.57, ALogP 2.66, HBA 8, HBD 0, PSA 96.19, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)C(=N\O)/C(C)=N/O
InChIKey: LEUVGRALBTZALY-SAYYJYSRSA-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 251.24, ALogP 1.31, HBA 6, HBD 3, PSA 103.51, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1cccc2nccnc12
InChIKey: ITHWISSKJPUDFH-URMYYVDKSA-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 371.44, ALogP 2.63, HBA 6, HBD 2, PSA 105.57, QED 0.62
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2cc(C)[nH]n2)c1
InChIKey: DFOZGTXMYWQLLJ-OVCLIPMQSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 2.16, HBA 7, HBD 2, PSA 80.98, QED 0.57
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(CSc3cccc4cccnc34)cc2)C1
InChIKey: HVUOLQCMLIJSNQ-NCELDCMTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.51, ALogP 4.76, HBA 5, HBD 1, PSA 71.42, QED 0.49
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/n3cnnc3S)ccc21
InChIKey: KCJIZLQAQCRQJK-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 321.41, ALogP 3.58, HBA 6, HBD 1, PSA 48, QED 0.46
Compound (SMILES): Nc1nnc(CC(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)s1
InChIKey: HGSIBOXUPUVKGY-QGMBQPNBSA-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 371.38, ALogP 1.77, HBA 8, HBD 3, PSA 143.7, QED 0.44
Compound (SMILES): CO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: GWKZTWNYILHMHW-UKTHLTGXSA-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 265.27, ALogP 1.41, HBA 6, HBD 0, PSA 77.2, QED 0.47
Compound (SMILES): CSc1nncn1/N=C/c1cc(Cl)ccc1F
InChIKey: UENQFLNHKIARSR-LHHJGKSTSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 2.67, HBA 5, HBD 0, PSA 43.07, QED 0.64
Compound (SMILES): CC(=O)Oc1ccc2occ(/C=N/c3cc(O)nc(S)n3)c(=O)c2c1
InChIKey: IOJSNKKZFKZGLV-UBKPWBPPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.35, ALogP 2.25, HBA 9, HBD 2, PSA 114.88, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/CCCc2ccccc21
InChIKey: ZIGJWMNSYOWODA-UZYVYHOESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.49, ALogP 3.53, HBA 6, HBD 1, PSA 104.91, QED 0.6
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)ccc21
InChIKey: AKVYGNSBGGRHHG-UFFVCSGVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.26, ALogP 3.15, HBA 6, HBD 1, PSA 81.53, QED 0.4
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIKey: MCSXOTNOLOIHTL-FRKPEAEDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.27, ALogP 2.47, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3s2)cc1
InChIKey: MKGMBIUDRKVADP-PEZBUJJGSA-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 322.39, ALogP 4.34, HBA 5, HBD 1, PSA 66.14, QED 0.57
Compound (SMILES): COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3)n2)cc1
InChIKey: NBEMHMLPEJBGEC-ZVHZXABRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.46, ALogP 4.27, HBA 9, HBD 3, PSA 109.49, QED 0.27
Compound (SMILES): O=C(CNc1ccc2ccccc2c1)N/N=C/c1ccccn1
InChIKey: MRZYSDSYUMVKLT-CIAFOILYSA-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 304.35, ALogP 2.8, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): CCOc1cc(/C=N/n2c(S)nnc2COc2ccccc2)ccc1O
InChIKey: XMJDXILMLXALEN-YBFXNURJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.43, ALogP 3.13, HBA 8, HBD 2, PSA 81.76, QED 0.49
Compound (SMILES): Oc1ccc(/C=N/c2ccc3ncccc3c2)c(O)c1
InChIKey: UOPYWJIBUUJJDQ-VCHYOVAHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 3.4, HBA 4, HBD 2, PSA 65.71, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: ATFCBSDGKGRTCO-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.38, ALogP 2.94, HBA 8, HBD 1, PSA 95.44, QED 0.32
Compound (SMILES): O=c1c(/C=N/Cc2ccccc2)c(NCc2ccccc2)nc2ccccn12
InChIKey: WEEQZZWITDXJGY-JJIBRWJFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.44, ALogP 3.93, HBA 5, HBD 1, PSA 58.76, QED 0.52
Compound (SMILES): Cc1c(/C=N/n2cnnc2)c2ccccc2n1CCOc1ccccc1
InChIKey: NXJPXILVASNCLY-YDZHTSKRSA-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 345.41, ALogP 3.5, HBA 6, HBD 0, PSA 57.23, QED 0.5