lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1
InChIKey: YZEFVNCYUIBDCG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.36, ALogP 2.19, HBA 4, HBD 1, PSA 54.56, QED 0.88
Compound (SMILES): N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1
InChIKey: AFAIELJLZYUNPW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.37, ALogP 3.8, HBA 3, HBD 3, PSA 75.89, QED 0.73
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1
InChIKey: YMHVZBZFVFVDQW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.38, ALogP 3.27, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC2CCCO2)sc2c1CCC2
InChIKey: LOMXPEYOWUIILP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.62, ALogP 3.5, HBA 8, HBD 2, PSA 112.13, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCCCCCC3)no2)cc1
InChIKey: JHSJJJCAVJBDBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.42, ALogP 3.86, HBA 5, HBD 0, PSA 72.64, QED 0.76
Compound (SMILES): CCc1cc(C(N)=O)c(NC(=O)c2ccc(OC)cc2)s1
InChIKey: KVFWTEBBTQBYNR-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 304.37, ALogP 2.67, HBA 4, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): Cc1ccc2c(C)c(C(=O)NCc3nc(C)c(C)s3)oc2c1C
InChIKey: JUIXRXTVJXVDNV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 328.44, ALogP 4.36, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1nn2c(O)c3c(nc2c1-c1cccc2ccccc12)CCC3
InChIKey: SFMCCXMEPNMTTL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 4.05, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): CCCC1(C(=O)OC)C=C2C(=C(C)C(=O)C2C)CN1
InChIKey: HPZHUUGTFAHAEA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.34, ALogP 1.76, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Cn1c(CNc2ccccc2O)nc2ccccc21
InChIKey: QTECLMZPRWGCNZ-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 253.31, ALogP 2.89, HBA 4, HBD 2, PSA 50.08, QED 0.71
Compound (SMILES): O=C(COC(=O)CCOc1ccccc1)NCc1ccco1
InChIKey: JRQJCJLIDWZTAB-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 303.31, ALogP 1.91, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): Clc1ncccc1-c1nnn(-c2ccccc2)n1
InChIKey: RCQFSDRQZNBVEQ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.68, ALogP 2.38, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(NCc2ccccc2)n1
InChIKey: HQUWRJBESLQPBK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.35, ALogP 4.19, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cl.OCCN(Cc1ccccc1)CC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: PQPWBPLQTDHUHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.48, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.57
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIKey: YWLDDBSYVUMQCK-WJDWOHSUSA-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 441.56, ALogP 4.28, HBA 7, HBD 1, PSA 75.43, QED 0.45
Compound (SMILES): N#CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: IYKDDQDAIJXAKD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.6, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): CN(C)c1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIKey: OLJHBJYCJRKHLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.42, ALogP 3.88, HBA 4, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2
InChIKey: GVFYUYRZQZKWFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.36, ALogP 2.99, HBA 3, HBD 0, PSA 39.92, QED 0.82
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: HSFFXTIWNUXDGF-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  43500 nM (pChEMBL 4.361999988555908)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1COc2ccccc2O1
InChIKey: HKOTYAKEPYZKHN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.45, ALogP 3.27, HBA 5, HBD 2, PSA 93.73, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1
InChIKey: MCAZWYQPWRTUNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.38, ALogP 4.13, HBA 5, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc(OC)c1
InChIKey: FKWAIIQZKTVNHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.53, ALogP 2.4, HBA 5, HBD 2, PSA 79.9, QED 0.61
Compound (SMILES): CCN(CC)CCNC(=O)COc1ccc(OC)cc1
InChIKey: HUNIPYLVUPMFCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 1.53, HBA 4, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(COc1ccccc1)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: ZJHJVTUFJGPZOZ-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 439.92, ALogP 4.48, HBA 4, HBD 3, PSA 79.46, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)nc2c1
InChIKey: SQNIVRTUFPJDNS-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.39, ALogP 4.73, HBA 7, HBD 1, PSA 126.96, QED 0.27
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21
InChIKey: XEVIUXRNIXOOKW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.37, ALogP 1.38, HBA 6, HBD 2, PSA 93.33, QED 0.71
Compound (SMILES): Cc1ccc(SCC(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1
InChIKey: POTQULAVARBHCT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.49, ALogP 5.84, HBA 4, HBD 1, PSA 55.13, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: AEWHVTGTVLCLPQ-NDENLUEZSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 13703 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.36, ALogP 3.93, HBA 6, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): Cc1ccc(C)n1-c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: LAXJSLCWBAMXMV-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 4.35, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: AEWHVTGTVLCLPQ-NDENLUEZSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 13703 nM (pChEMBL 4.860000133514404)
Descriptors: MW 373.36, ALogP 3.93, HBA 6, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1
InChIKey: BFMDPOKKTBBFDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.39, ALogP 3.26, HBA 5, HBD 2, PSA 66.74, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1
InChIKey: KVVUWSCTRMEERJ-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 347.37, ALogP 1.23, HBA 6, HBD 2, PSA 92.89, QED 0.79
Compound (SMILES): O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: IPTMTRFYKYSYPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.96, ALogP 2.32, HBA 5, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1n[nH]c2c3cc(OC)ccc3nc-2n1)c1ccc(F)cc1
InChIKey: JUFZQDGXHMRWJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.5, ALogP 3.29, HBA 8, HBD 1, PSA 110.3, QED 0.31
Compound (SMILES): COc1cccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)c1
InChIKey: BHOCEKUVHFECJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.4, ALogP 4.79, HBA 5, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: ZQQDGXBHYGCVIL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.4, ALogP 3.7, HBA 6, HBD 1, PSA 79.98, QED 0.53
Compound (SMILES): Cc1cc(OCCOCCNC(C)C)cc(C)c1Cl.O=C(O)C(=O)O
InChIKey: RUQLWFLZJSDJPW-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 285.81, ALogP 3.35, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COC(=O)CSc1ccc(-c2nc3cc(C)ccc3[nH]2)cn1
InChIKey: YMOSKVXWTSTKKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 3.2, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: FFOATTMGNXZOPU-XSFVSMFZSA-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 483.55, ALogP 5.37, HBA 7, HBD 1, PSA 101.31, QED 0.22
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(/CC)Nc2ccc(OC)cc2OC)C1=O
InChIKey: IYUNTXJINBRJRQ-DTQAZKPQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.43, ALogP 2.66, HBA 6, HBD 2, PSA 96.97, QED 0.54
Compound (SMILES): O=C(NCCc1cn2ccccc2n1)C1CCCCC1
InChIKey: MMPCMLXWXYZPBO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.36, ALogP 2.57, HBA 3, HBD 1, PSA 46.4, QED 0.93
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3[nH]c(-c4cccnc4)nc3c2)N1Cc1ccco1
InChIKey: HDDKUZXMQTXGTK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54646 nM (pChEMBL 4.26200008392334)
Descriptors: MW 421.46, ALogP 4.98, HBA 5, HBD 2, PSA 87.05, QED 0.42
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OCCOc1ccccc1
InChIKey: IUSRZFWIEYPCNK-ALBAOUQLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.46, ALogP 3.99, HBA 6, HBD 1, PSA 93.44, QED 0.5
Compound (SMILES): COc1ccc(Cn2nnnc2C(C(C)C)N(Cc2ccco2)Cc2cccs2)cc1
InChIKey: SKFFGZOVPVEBGT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7980.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.57, ALogP 4.78, HBA 8, HBD 0, PSA 69.21, QED 0.36
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Nc2ccccc2F)nc1C
InChIKey: BQOURRIAMQRXHA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.35, ALogP 3.41, HBA 5, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): O=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1cccc(Cl)c1
InChIKey: ZMIMRYISHNRTCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.76, ALogP 5.06, HBA 3, HBD 3, PSA 66.05, QED 0.56
Compound (SMILES): CCOC(=O)CC(NC(=O)C(Cc1ccc(N(CCCl)CCCl)cc1)NC(C)=O)C(=O)OCC
InChIKey: ZAEDIJPMZSEOGL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 518.44, ALogP 2.02, HBA 7, HBD 2, PSA 114.04, QED 0.27
Compound (SMILES): COc1ccc(C2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC
InChIKey: UARHQZKJXRGULB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.59, ALogP 4.04, HBA 7, HBD 0, PSA 67.79, QED 0.54
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc5[nH]c(C)c(C)c5c4)o3)CC2)cc1
InChIKey: XUXKONYGVWAKSN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.59, ALogP 4.28, HBA 7, HBD 1, PSA 87.49, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: KVVREVYAYPEWMF-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 428.45, ALogP 4.3, HBA 6, HBD 2, PSA 96.81, QED 0.49
Compound (SMILES): Cc1nc2cc3ccccc3cc2n1C
InChIKey: YOOTWGQEOZEBEG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 196.25, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)Nc1nc2ccccc2[nH]1
InChIKey: IYVRSIIFFDSZMY-JXMROGBWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.29, ALogP 3.35, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(c1ccncc1)C(C#N)=C(N)O2
InChIKey: KZHUCPAYQDPBSZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.39, ALogP 2.85, HBA 6, HBD 1, PSA 89.75, QED 0.79
Compound (SMILES): N#Cc1cc2c(nc1SCc1ccccc1)CCC2
InChIKey: XKCTWSPTFNMSQW-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 266.37, ALogP 3.73, HBA 3, HBD 0, PSA 36.68, QED 0.79
Compound (SMILES): COc1ccccc1Oc1coc2c(CN(C)C)c(O)ccc2c1=O
InChIKey: PNRQNTHNZGMQJX-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 341.36, ALogP 3.36, HBA 6, HBD 1, PSA 72.14, QED 0.77
Compound (SMILES): C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CCCCC4CO)[C@H]3CC12
InChIKey: WNVZVCLBASTOLF-SCQOROSMSA-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 347.5, ALogP 3.15, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COc1cc(N=Nc2ccccc2C(=O)O)ccc1O
InChIKey: CZGWCKMLZNHPDG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.26, ALogP 3.51, HBA 5, HBD 2, PSA 91.48, QED 0.83
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)c(OC)cc1NC(=O)c1ccco1
InChIKey: YGILBYQOBWIOMC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.42, ALogP 4.07, HBA 5, HBD 2, PSA 89.8, QED 0.8
Compound (SMILES): COc1ccc2c(CC(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])coc2c1
InChIKey: XMEVRCKPYFJHCN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.34, ALogP 3.07, HBA 7, HBD 1, PSA 120.91, QED 0.38
Compound (SMILES): CCC(Sc1ncnc2c1nnn2-c1ccc(F)cc1)C(=O)OC
InChIKey: BRYUJRBNHLZBKS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.38, ALogP 2.39, HBA 8, HBD 0, PSA 82.79, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2
InChIKey: SSQHVKWEEQHREF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.34, ALogP 2.68, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O
InChIKey: AOQNHVWWMDPGHL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.37, ALogP 4.04, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCC1C(=O)N(C3CCCCC3)C(=O)C21
InChIKey: IQOIFVALVZGMDY-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 376.48, ALogP 2.85, HBA 6, HBD 1, PSA 89.7, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: CNPBJSKQOYJZRJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): N#Cc1ccccc1NC(=O)CSC1=Nc2ccccc2C2CC=NN12
InChIKey: ONVCBQXNEQCRAV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.43, ALogP 3.66, HBA 6, HBD 1, PSA 80.85, QED 0.9
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccc(Cl)c2)nc1O
InChIKey: YMKDZXQLWARBNI-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 298.65, ALogP 4, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)C3(CCCCC3)C2=C(O)C1
InChIKey: UHOKJHNVZOEXIU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.59, ALogP 6.13, HBA 5, HBD 2, PSA 85.48, QED 0.6
Compound (SMILES): Cn1c2c(c(=O)[nH]c1=O)C(c1cccc(O)c1)C1=C(O)c3ccccc3C1=N2
InChIKey: XZTHXNBJXZQROV-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 373.37, ALogP 2.33, HBA 6, HBD 3, PSA 107.68, QED 0.61
Compound (SMILES): COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)cc1
InChIKey: IABJLFNKDOFOFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 439.9, ALogP 2.76, HBA 8, HBD 1, PSA 83.08, QED 0.5
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2ccccc2)c(C(C)(C)CC)c1.[Br-]
InChIKey: WRCCVBUOMPMDJI-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 368.59, ALogP 6.21, HBA 1, HBD 0, PSA 13.11, QED 0.36
Compound (SMILES): Cc1ccc(NCC(=O)NNC2=NCCC2)c(C)c1
InChIKey: ABXZTWPCJUMGCN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.34, ALogP 1.53, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): Cc1occc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CXAFOZICRZHBTB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 259.26, ALogP 2.61, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): CCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1
InChIKey: OIAZFFXIXTUXFO-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 398.58, ALogP 5.67, HBA 7, HBD 0, PSA 43.6, QED 0.38
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIKey: JPCLFCXLOLLRPM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.4, ALogP 4.2, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cc(Cl)ccc4n3)c2)CC1
InChIKey: JPGIUONIZPRPCT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.94, ALogP 3.62, HBA 6, HBD 0, PSA 80.98, QED 0.56
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CNc1ccc(O)cc1
InChIKey: PDDDUZZNXYBJSX-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 284.31, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): CC(C)(CC(=O)O)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: JEFPSCKWJYUWBW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.74, ALogP 3.43, HBA 4, HBD 1, PSA 76.22, QED 0.91
Compound (SMILES): Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2[C@@H]2CCCN21
InChIKey: KPCDIXZQWAGUSI-UAKAABGRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.91, ALogP 3.08, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): Cc1cc(O)cc2c1C(=O)/C(=C/c1ccco1)O2
InChIKey: VTLMXJLHRQKLMG-GHXNOFRVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 242.23, ALogP 2.91, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(CCl)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: WCNGHJWXHCWDNG-QPJJXVBHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.81, ALogP 3.74, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3ccc(C(=O)NCC(OC)OC)cc3nc2-c2ccc(OC)cc2)cc1
InChIKey: IJGCCUGAUFHJHD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 473.53, ALogP 4.33, HBA 7, HBD 1, PSA 91.8, QED 0.36
Compound (SMILES): O=C(CCCCCn1c(SCc2ccncc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: MKOABWNEWKDAIC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 462.58, ALogP 4.55, HBA 7, HBD 1, PSA 90.02, QED 0.2
Compound (SMILES): Nc1cccc(-c2cc(-c3ccccc3)nc(-c3cccc(N)c3)n2)c1
InChIKey: HZUAVTORYLLBPX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.41, ALogP 4.64, HBA 4, HBD 2, PSA 77.82, QED 0.53
Compound (SMILES): CC1CC(C)CN(C(=O)CSc2nc(Cc3cccs3)nc3ccccc23)C1
InChIKey: SGORSFNEAJAJHL-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.6, ALogP 4.88, HBA 5, HBD 0, PSA 46.09, QED 0.44
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)N1CCOCC1
InChIKey: NFZMNMTUHIRBTA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 270.4, ALogP 1.48, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc([N+](=O)[O-])o1
InChIKey: JDGBLHAEFVTTDT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.27, ALogP 2.51, HBA 8, HBD 1, PSA 145.53, QED 0.42
Compound (SMILES): COc1ccc(CNC2=NN=C(c3ccccc3)CS2)cc1
InChIKey: VDZNVYMUHYFTJS-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 311.41, ALogP 3.29, HBA 5, HBD 1, PSA 45.98, QED 0.94
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccncc1)c1cc2ccccc2o1
InChIKey: BWJGUVLCLNMHBE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.46, ALogP 4.65, HBA 5, HBD 1, PSA 83.64, QED 0.46
Compound (SMILES): Oc1nc(CN2CCc3ccccc32)nc2scc(-c3cccs3)c12
InChIKey: XQDJUQZSKDDJOR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 4.69, HBA 6, HBD 1, PSA 49.25, QED 0.57
Compound (SMILES): Br.N=C(N)SCc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIKey: VCSUXWXJPUAZFS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 344.83, ALogP 3.17, HBA 5, HBD 2, PSA 84.76, QED 0.56
Compound (SMILES): Cc1ccccc1/C=C/c1cccc[n+]1C.[I-]
InChIKey: BAJYRMGRBUEZCP-ASTDGNLGSA-M
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 7435 nM (pChEMBL 5.130000114440918)
Descriptors: MW 210.3, ALogP 2.99, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)OCc1ccccc1
InChIKey: GYUBMYDXGKDAHS-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 350.4, ALogP 4.21, HBA 6, HBD 0, PSA 65.22, QED 0.31
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)O)c1C
InChIKey: BNYIGLLVRXMHSH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.32, ALogP 2.72, HBA 4, HBD 1, PSA 68.53, QED 0.86