lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(NCc2ccc(C)s2)cc1
InChIKey: VFAXHMNLZQEHDE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 260.36, ALogP 3.63, HBA 3, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(=O)c1ccccc1NS(=O)(=O)c1c(C)nn(-c2ccccc2)c1C
InChIKey: BBYWSZFEZZKLHC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.45, ALogP 3.49, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): COC(=O)c1cc(C(=O)OC)cc(N2C(=O)CC(Sc3nc(C)cc(C)n3)C2=O)c1
InChIKey: NSDABNPTMOJLCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.45, ALogP 2.09, HBA 9, HBD 0, PSA 115.76, QED 0.4
Compound (SMILES): Nc1c(C(=O)c2ccccc2)sc2nsc(SCCN3CCOCC3)c12
InChIKey: KGJAJUQMQHLVJQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.57, ALogP 3.6, HBA 8, HBD 1, PSA 68.45, QED 0.5
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)n1
InChIKey: XDGMEWYNSBFISV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.46, ALogP 3.58, HBA 5, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): CCCN(CC1CC1)c1nc(N)c2c(N)nc(OC)cc2c1C#N
InChIKey: QTJLJMNEZPZJLU-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 9667 nM (pChEMBL 5.010000228881836)
Descriptors: MW 326.4, ALogP 2.3, HBA 7, HBD 2, PSA 114.08, QED 0.84
Compound (SMILES): Cc1cc(CNC(=O)COc2cc(F)ccc2[N+](=O)[O-])c2ccccc2n1
InChIKey: CBUAOBXIYKABSZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.35, ALogP 3.29, HBA 5, HBD 1, PSA 94.36, QED 0.53
Compound (SMILES): O=C(COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)NC1CC1
InChIKey: FNPIYPYSXURGJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.79, ALogP 2.55, HBA 5, HBD 1, PSA 89.54, QED 0.7
Compound (SMILES): COc1cccc(C(=O)CSc2nnc(-c3cccs3)o2)c1
InChIKey: JVWKRGQWDQFRQA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.78, HBA 7, HBD 0, PSA 65.22, QED 0.51
Compound (SMILES): CC(NC(=O)c1cccs1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: NNXBPKZRFHDXSZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.6, ALogP 4.49, HBA 5, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1ccc(C2=NN(C3=NN=C(N)Cc4ncnn43)C(O)(C(F)(F)F)C2)cc1
InChIKey: YYMJFSQHDRYZES-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.35, ALogP 0.98, HBA 9, HBD 2, PSA 117.28, QED 0.75
Compound (SMILES): CCCCc1c(O)c2ccccc2n(CCCC)c1=O
InChIKey: HQJNWEYTMIIJNY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.38, ALogP 3.85, HBA 3, HBD 1, PSA 42.23, QED 0.87
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DMFWXHHFEQTDEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.44, ALogP 3.26, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DIUMOGYJGCKTDU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 341.37, ALogP 2.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NQLORFPQWFZXIK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.84, ALogP 2.69, HBA 7, HBD 2, PSA 105.82, QED 0.71
Compound (SMILES): COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)OC)c(=O)c1C#N
InChIKey: NRNTXYRVKCFNDU-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 369.38, ALogP 1.6, HBA 7, HBD 1, PSA 110.42, QED 0.77
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1
InChIKey: XTOZKKUNDNLAQO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.48, ALogP 3.68, HBA 7, HBD 0, PSA 77.27, QED 0.47
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: IEGYGNTYKDDMDB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.94, ALogP 5.32, HBA 7, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCCC1
InChIKey: JWUYEOWKOMTYAL-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 422.53, ALogP 3.15, HBA 6, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NCc2cccs2)C3C1=O
InChIKey: HPMUTBVLALCMHC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.43, ALogP 0.71, HBA 6, HBD 1, PSA 84.94, QED 0.58
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1
InChIKey: NKYGAHUSYUIOCV-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 442.56, ALogP 3.24, HBA 7, HBD 1, PSA 106.15, QED 0.64
Compound (SMILES): COc1ccccc1C(=O)NNc1ncc(C)s1.Cl
InChIKey: WALNBJFPJHJGPV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 263.32, ALogP 2.22, HBA 5, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): Cc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)O.Cl
InChIKey: ZUPDPZNSHYTEKU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.35, ALogP 3.08, HBA 3, HBD 1, PSA 53.68, QED 0.89
Compound (SMILES): CCC(NC(=O)c1cc(COc2cncc(Cl)c2)on1)c1ccc(C)cc1
InChIKey: XFEVXOOMRKPKHY-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 385.85, ALogP 4.49, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): I.O.c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: YYVVQCCDQIWJHM-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=O
InChIKey: IATDFYNGRLLOOX-VQHVLOKHSA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.24, ALogP 2.25, HBA 5, HBD 1, PSA 123.16, QED 0.4
Compound (SMILES): CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCC(=O)O)cc1
InChIKey: XRZCNCRRHZQFAJ-XMHGGMMESA-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 396.44, ALogP 2.84, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): O=C(c1scc2c1CCCC2)N1CCCCC1
InChIKey: YUXAASKJLIZBMK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cc2c(c(C)nn2-c2ccccc2)c(=O)o1
InChIKey: QFLNHAGJDXPCGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.6, HBA 4, HBD 0, PSA 48.03, QED 0.66
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLRXMCAGJQFGLR-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.58, ALogP 5.9, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): CN(C(=O)c1ccncc1)c1nnc(-c2ccncc2)s1
InChIKey: XBYYLXMYCPVALY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.34, ALogP 2.27, HBA 6, HBD 0, PSA 71.87, QED 0.74
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1cccc(Cl)c1
InChIKey: MLFCTLDSVUMGAU-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.85, ALogP 3.25, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1.O=C(O)C(=O)O
InChIKey: KPDCMRICWOCHES-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.41, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Cc1ccc(/C=C2\SC(NS(=O)(=O)c3cccs3)=NC2=O)cc1
InChIKey: RXCNGADPDMJFEN-XFXZXTDPSA-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 364.47, ALogP 3.01, HBA 5, HBD 1, PSA 75.6, QED 0.85
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1cccc(NC(C)=O)c1
InChIKey: AYNJCISJAAWJLE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 320.38, ALogP 1.38, HBA 7, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): CN1c2ccsc2C(O)=C(C(S)=Nc2ccccc2)S1(=O)=O
InChIKey: SAANTESRMVIJGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.46, ALogP 3.41, HBA 5, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
InChIKey: TYLJDQAACDTXGZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: AWGIJEALOLZRMZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.6, ALogP 3.71, HBA 7, HBD 1, PSA 88.54, QED 0.52
Compound (SMILES): Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21
InChIKey: VIYUPCGLZMHTDJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.4, ALogP 4.53, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIKey: LNGWVZBNOGLPNY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.56, ALogP 2.35, HBA 7, HBD 1, PSA 87.66, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3nnc(C)s3)C2=O)cc1
InChIKey: DIWKWSXRTYSKDG-GHXNOFRVSA-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 406.51, ALogP 2.7, HBA 8, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CCc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)s1
InChIKey: GXKRWWDIAALYNI-FLIBITNWSA-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 280.42, ALogP 2.73, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)CC1
InChIKey: ZALWTYLFVRWRJL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.47, ALogP 1.31, HBA 6, HBD 1, PSA 97.71, QED 0.69
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)CCCC3=NC(C)=C2C(=O)Nc2cccnc2)c1
InChIKey: SDPCJNOMLFSGHN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.48, ALogP 4.55, HBA 6, HBD 2, PSA 93.04, QED 0.74
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1ccsc1=N.O=C(O)C(=O)O
InChIKey: WUPLJZXJALIISU-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 308.32, ALogP 1.58, HBA 7, HBD 2, PSA 110.25, QED 0.65
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)nc21
InChIKey: PXBOAOTYMJGFTK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 500.97, ALogP 2, HBA 8, HBD 2, PSA 120.66, QED 0.52
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)N3CCN(C4CCCCC4)CC3)cc12
InChIKey: ZMCUTRTVWFZRGH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 377.49, ALogP 4.38, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): COCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: OJCMQTNDWCGLGQ-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.26, ALogP 2.21, HBA 5, HBD 1, PSA 70.55, QED 0.76
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIKey: TYUKBJSGWHSVBS-JXMROGBWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CSc1ccccc1COC(=O)Nc1ccccc1C
InChIKey: WAHIYHSQOFXQQM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.38, ALogP 4.47, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C
InChIKey: ZVNLZHPPJSDVPZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 2.91, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1OC
InChIKey: KYOJSLQWCRBARK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 567.44, ALogP 6.53, HBA 6, HBD 1, PSA 87, QED 0.26
Compound (SMILES): I.NC(Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: GBEVDBYWBHNLOH-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.41, ALogP 3.49, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1
InChIKey: JGQGCDRSYLUANL-UKKRHICBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.28, ALogP -0.22, HBA 5, HBD 3, PSA 79.15, QED 0.61
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCN1CCCc2ccccc21
InChIKey: IJSHMKVSNBNWEO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.52, ALogP 2.09, HBA 4, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): O=C(Cc1noc2ccccc12)Nc1ccccn1
InChIKey: KSRURYIPXQWAMA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.26, ALogP 2.4, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOc1cnc(-c2ccc(Cl)cc2)o1
InChIKey: IANCZQXGGKBOTP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 223.66, ALogP 3.39, HBA 3, HBD 0, PSA 35.26, QED 0.8
Compound (SMILES): COc1cc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC
InChIKey: YUDZGTCHSGKBDT-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 388.4, ALogP 2.66, HBA 6, HBD 1, PSA 78.38, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc(NCCO)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIKey: NZICPCXMVLOVQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.34, ALogP 1.91, HBA 7, HBD 2, PSA 110.29, QED 0.54
Compound (SMILES): Cc1ccc(C)c(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIKey: YSXJTGSBGXTTIW-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 499.57, ALogP 3.69, HBA 8, HBD 1, PSA 104.74, QED 0.32
Compound (SMILES): CC1(C(=O)O)C2C=CC(C2)C1C(=O)NNC(=O)Cc1ccccc1
InChIKey: PABRTHCETSBUHF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.37, ALogP 1.29, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: FBCBZJJWHGLZJI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.48, ALogP 2.03, HBA 8, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Br)o1
InChIKey: NPBZKZQBGBBPAU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 454.32, ALogP 4.26, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): COC(=O)CCc1sc(NC2CCCCC2)nc1-c1ccc(OC)cc1
InChIKey: FLYURFLDYAXJMJ-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 374.51, ALogP 4.67, HBA 6, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: IYXYYOXLKGNVGP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.55, ALogP 4.32, HBA 6, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): CCOc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SC(C)C)cc1
InChIKey: JXFOMLGAXQNZDG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.47, ALogP 2.96, HBA 9, HBD 2, PSA 106.18, QED 0.6
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)c1OC
InChIKey: ZNDXMEJFKVDTQO-IZZDOVSWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.43, ALogP 3.19, HBA 5, HBD 1, PSA 60.03, QED 0.79
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)Nc3ncnn32)cc1
InChIKey: QSXRESXSXOUGAG-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 1, PSA 51.97, QED 0.81
Compound (SMILES): CCCCCCCCNC1=NC(=O)CS1
InChIKey: DCWBBSPAQFGMAZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.36, ALogP 2.57, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIKey: FHMCUTLAPLXKED-QGOAFFKASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 462.48, ALogP 3.32, HBA 5, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): COCCCNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: NJGAKFSWJVSLKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 44770 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.85, ALogP 2.74, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1ccc2ncsc2c1
InChIKey: CTIBXQWRSHKCSZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.2, ALogP 4.86, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: LGMVAZUJXKIMMZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 4.2, HBA 5, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C
InChIKey: REVJINPNIJEZIE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1
InChIKey: JVYMSPPKDODTNF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): COC(=O)C1CCC(=S)N1C(=O)c1ccccc1
InChIKey: FRSLUAJLIPUQKR-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 263.32, ALogP 1.79, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1ccc2ncc(C(=O)NCc3cccs3)c(O)c2c1
InChIKey: MKKIWAYJKQGADO-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 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: RDYSMAMFZRKYAK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.38, ALogP 3.62, HBA 4, HBD 2, PSA 87.99, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1
InChIKey: XTUFZXUTTXCFRZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.55, ALogP 2.25, HBA 7, HBD 1, PSA 110.6, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: VDYJIULPJAVAOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 349.23, ALogP 3, HBA 3, HBD 0, PSA 36.69, QED 0.85
Compound (SMILES): Oc1ccc(-c2onc3ccc(Cl)cc23)cc1
InChIKey: KWJLIVYSOHTHDR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.66, ALogP 3.85, HBA 3, HBD 1, PSA 46.26, QED 0.71
Compound (SMILES): CCC(=O)Nc1sc2c(c1C#N)CC(C)(CC)OC2
InChIKey: CXCNCIAFSMZPMT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.38, ALogP 3.21, HBA 4, HBD 1, PSA 62.12, QED 0.92
Compound (SMILES): CC1(C)CSC(=S)N1S(=O)(=O)c1ccccc1
InChIKey: UJVLROJREVNNDO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.43, ALogP 2.49, HBA 4, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: KRHZEIFGCXYWIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 52673.2 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.83, ALogP 4.62, HBA 4, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=C(NN=C1CCCCCCCCCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: WRPHGINZWLMNTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 18140 nM (pChEMBL 4.739999771118164)
Descriptors: MW 449.62, ALogP 4.1, HBA 5, HBD 1, PSA 88.07, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1
InChIKey: WBPACDUKDQPTIY-CYVLTUHYSA-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 461.01, ALogP 4.35, HBA 5, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIKey: XYXYOXLGBHLKMR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.42, ALogP 4.45, HBA 6, HBD 1, PSA 98.02, QED 0.4