lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(COc2c(F)cccc2F)on1)N1CCc2ccccc2C1
InChIKey: SBFMNIWGCRSQQD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.36, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): Cc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
InChIKey: RAXSRXPPZMFAJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.44, ALogP 3.07, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): N#CNc1nc(O)cc(O)n1
InChIKey: SPAJGBOXQITFMS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 152.11, ALogP -0.22, HBA 6, HBD 3, PSA 102.06, QED 0.38
Compound (SMILES): COc1cc2nc3c(O)n(CCN4CCOCC4)cnc-3c2cc1OC
InChIKey: XCRSIYLOPCLMNQ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 1.59, HBA 8, HBD 1, PSA 81.87, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: SEUIHLKVUDWQMQ-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 379.31, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): Fc1ccccc1N=C(S)NN(Cc1ccccc1)c1ccccc1
InChIKey: LLWHFCREIKFHTF-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 4.95, HBA 2, HBD 2, PSA 27.63, QED 0.29
Compound (SMILES): Cc1c(C)n(CC(O)CN(CCO)CCO)c2ccccc12.Cl
InChIKey: BSTNUPPMQQLROZ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 306.41, ALogP 0.91, HBA 5, HBD 3, PSA 68.86, QED 0.68
Compound (SMILES): COc1cc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)ccc1O
InChIKey: WIPGDUPHSWEFEQ-OVCLIPMQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.43, ALogP 4.69, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): Cc1ccc2nc(CSc3nnc(-c4ccco4)o3)cc(=O)n2c1
InChIKey: CZMITBKAXGTIDV-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 340.36, ALogP 2.94, HBA 8, HBD 0, PSA 86.43, QED 0.53
Compound (SMILES): Brc1cccc(-c2cnc3n2CCCCC3)c1.Cl
InChIKey: XUMBYQDRNLVZGC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.19, ALogP 4.04, HBA 2, HBD 0, PSA 17.82, QED 0.78
Compound (SMILES): COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c2ncccc2c1
InChIKey: QBBZDMJXFIUUTJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.83, ALogP 5.11, HBA 5, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): O=C(O)c1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1
InChIKey: KORJFUYIUKVFPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 393.78, ALogP 4.63, HBA 4, HBD 1, PSA 83.91, QED 0.65
Compound (SMILES): N#C/C(=C\c1ccc[nH]1)C(=O)NC1CC1
InChIKey: RKJYHNSWLQQSKJ-SOFGYWHQSA-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 201.23, ALogP 1.2, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: FEJJOHKKXLURPR-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 = 10 nM (pChEMBL 8)
Descriptors: MW 364.81, ALogP 3.17, HBA 4, HBD 3, PSA 87.66, QED 0.72
Compound (SMILES): COc1c(C(=O)Nc2nnc(C3CC3)s2)csc1Cl
InChIKey: PNDTYUXKRXUUIH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 315.81, ALogP 3.39, HBA 6, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(CNC1CCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-].O=C(O)C(=O)O
InChIKey: POIHKIJYVPHLJE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 297.74, ALogP 2.72, HBA 4, HBD 2, PSA 84.27, QED 0.65
Compound (SMILES): O=c1oc2ccccc2n1CCCCCn1c(=O)oc2ccccc21
InChIKey: SKSJCZNIPIUQKV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.36, ALogP 3.37, HBA 6, HBD 0, PSA 70.28, QED 0.51
Compound (SMILES): Cl.O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccco1
InChIKey: UWYOWFQSBORLOE-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 383.41, ALogP 4.18, HBA 6, HBD 2, PSA 84.98, QED 0.55
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCCCC2.[Cl-]
InChIKey: OYMCMTBEXDWEKC-GEOMLKSPSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.04, ALogP 5.83, HBA 3, HBD 0, PSA 35.11, QED 0.43
Compound (SMILES): CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
InChIKey: HQOLHBVLEILNKQ-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 441.49, ALogP 4.12, HBA 8, HBD 0, PSA 84.06, QED 0.41
Compound (SMILES): O=C(C1CCCN1C(=O)c1cccs1)N1CCc2ccccc21
InChIKey: ANIBQKCNUYOYIE-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 326.42, ALogP 2.94, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DLDCOWBALVZCAV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.64, ALogP 5.06, HBA 6, HBD 1, PSA 79.37, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1
InChIKey: JUTUYDKXQADLPM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 350.43, ALogP 1.95, HBA 7, HBD 0, PSA 58.79, QED 0.72
Compound (SMILES): COCC(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: RNXASRAFNQTLGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.42, ALogP 3.01, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(Cc4nccn4C)CC3)c(-c3cccc(C)c3)n2)cc1
InChIKey: GQYOFTMNGJXJKO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 440.6, ALogP 4.21, HBA 6, HBD 0, PSA 42.12, QED 0.45
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccc(O)cc2)cc(N2CCOCC2)c2nonc12
InChIKey: TWHAHHZBAQHETH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.33, ALogP 2.42, HBA 9, HBD 2, PSA 126.79, QED 0.41
Compound (SMILES): Cc1ccccc1N1C(=O)C(Cl)=C(N2CCOCC2)C1=O
InChIKey: RTGNKFFZGGLVEI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.75, ALogP 1.65, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12
InChIKey: AXZSIHAPVWQAPF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 307.35, ALogP 2.56, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCOC(=O)c1cc(CN2CCOCC2)oc1-c1ccccc1
InChIKey: FUYYVBHOLHFSMO-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 315.37, ALogP 2.96, HBA 5, HBD 0, PSA 51.91, QED 0.79
Compound (SMILES): CCn1cnc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(C)c2c1=O
InChIKey: OZWVGXILNZHMJF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.39, ALogP 2.77, HBA 7, HBD 1, PSA 82.45, QED 0.78
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(C)CC3)c(C)o2)c1
InChIKey: FIGZBSKFFXDKSL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.49, ALogP 1.98, HBA 5, HBD 0, PSA 72.64, QED 0.75
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ncc(C)s1
InChIKey: UKQQOLFFTSVSNG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.4, ALogP 3.43, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(=S)N1CCOCC1
InChIKey: CGHKSWQKKQSXJW-ZZXKWVIFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 355.26, ALogP 2.2, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c2cc(OC)c(OC)cc2c1=O
InChIKey: DBCJXJHSLBFJPU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.38, ALogP 2.56, HBA 6, HBD 1, PSA 82.7, QED 0.73
Compound (SMILES): Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: UUQUJSRSACVTDB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.57, ALogP 2.37, HBA 8, HBD 1, PSA 106.42, QED 0.51
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2[nH]1
InChIKey: FDFYMGCKVCJFDD-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.28, ALogP 3.32, HBA 3, HBD 2, PSA 49.94, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIKey: SBEWRLYITXTMHP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.33, ALogP 3.51, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cccnc3)C2)c1
InChIKey: OAYLZJHVKRLXBQ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.31, ALogP 2.22, HBA 5, HBD 1, PSA 72.81, QED 0.94
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: PCMBXADHXRRSLS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.56, ALogP 2.79, HBA 6, HBD 2, PSA 114.04, QED 0.5
Compound (SMILES): Cc1nccn1CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: WNUQUEGCNKBVCL-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 236.7, ALogP 2.92, HBA 3, HBD 0, PSA 27.05, QED 0.82
Compound (SMILES): CNC(=S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1ccc(OC)c(OC)c1
InChIKey: CXDRIACSBNIRAN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 4.35, HBA 3, HBD 2, PSA 49.52, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(=O)c(C#N)coc2c1
InChIKey: LPEUXRYREGGGPX-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 199.21, ALogP 2.28, HBA 3, HBD 0, PSA 54, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2N)cc1OC
InChIKey: BVBNENKWRBXIJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.5, ALogP 5.76, HBA 6, HBD 2, PSA 86.47, QED 0.36
Compound (SMILES): CC(=O)NC(=S)NNC(=O)c1ccc(Br)cc1
InChIKey: DQPODUDKICMSIX-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 14863 nM (pChEMBL 4.829999923706055)
Descriptors: MW 316.18, ALogP 1.1, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)c(=O)n(C)c1=O
InChIKey: TWLBEGKFJPPHLC-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 446.46, ALogP -0.54, HBA 10, HBD 1, PSA 150.77, QED 0.25
Compound (SMILES): O=C(CN1CCOCC1)NNc1c2ccccc2nc2ccccc12
InChIKey: KGMMODOCQMGGSJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.4, ALogP 2.16, HBA 5, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(N2CCc3ccccc32)c([N+](=O)[O-])c1
InChIKey: POCKUPJBUMFSBA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.4, ALogP 4.36, HBA 4, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): O=C(NCC(c1cccnc1)N1CCN(c2ccccc2F)CC1)Oc1ccccc1
InChIKey: HHRYZIZSPFIOOJ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.49, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: AWJOWTBUDMWKRZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.45, ALogP 2.41, HBA 5, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCOC(=O)c1cc(NC(=O)N(CC)C2CCCCC2)c(C)nc1C
InChIKey: HHZTWPZPZLDNAK-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 347.46, ALogP 4.06, HBA 4, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: GUGSAGLBZLYZFW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.31, ALogP 3.68, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: LOQBXHZXDXBYSM-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 396.47, ALogP 2.28, HBA 7, HBD 1, PSA 114.63, QED 0.65
Compound (SMILES): CCCC(=O)Nc1nc2ccc(C(=O)OCC)cc2s1
InChIKey: SYSPTJBHBGPKQL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.36, ALogP 3.21, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCSc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: XCMCBLPMYHRNHQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.44, ALogP 4.68, HBA 5, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3nccs3)c2)c1
InChIKey: XCASBGIHYYIBJR-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 337.36, ALogP 2.41, HBA 7, HBD 1, PSA 95.98, QED 0.74
Compound (SMILES): CN(C(=O)COC(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1O)C1CCCCC1
InChIKey: QJEKLQVOYMAMAE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.97, ALogP 3.7, HBA 8, HBD 2, PSA 156.15, QED 0.23
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cn3nc(C(F)F)cc3C3CC3)C2SC1
InChIKey: NGEHZQYUQUZTQF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.55, ALogP 0.75, HBA 11, HBD 2, PSA 148.13, QED 0.35
Compound (SMILES): CCN=C(S)NNC(=O)CSc1nc2ccccc2[nH]1
InChIKey: TUEDXKYOMFHLPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.42, ALogP 1.58, HBA 4, HBD 4, PSA 82.17, QED 0.23
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N1CCCc2ccccc21
InChIKey: ZMDUIBCIXMCVFU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.04, ALogP 3.26, HBA 6, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): CCSc1nc2ccc(OC)cc2cc1C#N
InChIKey: NCOJTEWHCDVDKH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.32, ALogP 3.23, HBA 4, HBD 0, PSA 45.91, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1
InChIKey: QPSXHABZPXAWDK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 1.94, HBA 7, HBD 0, PSA 65.6, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIKey: ZHCYWAKXJFRRPN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.26, ALogP 2.4, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2CC3C=CC2C3)c1
InChIKey: GPFBXSRBBLHNDU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.5, ALogP 2.41, HBA 5, HBD 1, PSA 92.78, QED 0.53
Compound (SMILES): Cc1cccc(C)c1NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C
InChIKey: FWJBOQGCDAALIV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.53, ALogP 5.63, HBA 4, HBD 1, PSA 68.54, QED 0.39
Compound (SMILES): COc1ccc(C2=CC(c3cccc(OC)c3)n3nnnc3N2)cc1
InChIKey: YZGGLNZJTHYOMJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.37, ALogP 2.75, HBA 7, HBD 1, PSA 74.09, QED 0.79
Compound (SMILES): Cc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O
InChIKey: APNJIJOQZQRLHE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.41, ALogP 3.87, HBA 4, HBD 0, PSA 44.12, QED 0.65
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: KRTHYUOCDKWNLI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 319.74, ALogP 3.23, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)cc2)ns1
InChIKey: ANNMYEPARYTKFP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 253.71, ALogP 2.82, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2cccc3ccccc23)c1C#N
InChIKey: SNODLIOFGYJKHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.42, ALogP 3.85, HBA 5, HBD 2, PSA 86.01, QED 0.7
Compound (SMILES): O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NCc1ccco1
InChIKey: FWFFOZIWXFRDIG-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 478.55, ALogP 2.47, HBA 7, HBD 2, PSA 115.34, QED 0.43
Compound (SMILES): CCOc1cc(N2CCOCC2)c(OCC)cc1NC(C)C(=O)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: NJAGZCIORLVKAH-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 434.58, ALogP 2.29, HBA 7, HBD 1, PSA 66.51, QED 0.64
Compound (SMILES): CC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIKey: NPXLGVKWUMNCPP-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 325.39, ALogP 1.55, HBA 6, HBD 1, PSA 102.16, QED 0.83
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIKey: JNEJLFYPZAXCIV-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 406.53, ALogP 3.07, HBA 6, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): COCCn1c(SCc2nc(O)c3c(-c4ccc(Cl)cc4)csc3n2)nnc1-c1cccc(C)c1
InChIKey: ITKLRJPISSMQRS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.07, ALogP 6.22, HBA 9, HBD 1, PSA 85.95, QED 0.24
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)NC1CCCCC1
InChIKey: PDLXJAPGIMRVPZ-HKWRFOASSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.46, ALogP 4.62, HBA 3, HBD 1, PSA 62.12, QED 0.6
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(C)c2)nc2c(c1=O)SC(C)C2
InChIKey: XQGDOODRURYZAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.52, ALogP 3.34, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: XEFCZHDROJBCFM-CSKARUKUSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.44, ALogP 2.61, HBA 7, HBD 1, PSA 91.68, QED 0.49
Compound (SMILES): COc1cc(Cl)ccc1OCc1cc(C(=O)N(C)Cc2cccc3cnccc23)no1
InChIKey: LFPNTPMFOPGQHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.88, ALogP 4.74, HBA 6, HBD 0, PSA 77.69, QED 0.42
Compound (SMILES): COc1ccc(CNc2nc(-c3ccccc3)nn2C(=O)c2cccs2)cc1
InChIKey: WWVPZBWEXGAIPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.47, ALogP 4.32, HBA 7, HBD 1, PSA 69.04, QED 0.53
Compound (SMILES): COCC(=O)Nc1cc(C(=O)NCCc2ccccc2)ccc1Cl
InChIKey: HVFOXGDJXYEPLP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.81, ALogP 2.9, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccccc1C(=O)NC1CC2CCC1C2
InChIKey: HAPOXFOZROTSSN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.4, ALogP 1.98, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): COC(=O)CC/C(=C1/C=C(c2ccccc2)NC1=O)c1ccccc1
InChIKey: VUCRHWXFLZOEEP-ISLYRVAYSA-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 333.39, ALogP 3.56, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): Nc1c(-c2ccc(Cl)cc2)nnn1-c1ccccc1
InChIKey: XUFWFKMOUHIOQK-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 270.72, ALogP 3.17, HBA 4, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): Cc1cccc(N=C(S)N2CCN(Cc3ccccc3)CC2)c1C
InChIKey: AGZZRVHGQLMULC-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 339.51, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3c(Br)cnn3C)c2n1
InChIKey: XRFOUHYPTSXERJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.29, ALogP 3.17, HBA 5, HBD 2, PSA 71.84, QED 0.64
Compound (SMILES): Cc1ccc(C(C(=O)NC2CCCCC2)N(CCC(C)C)C(=O)CNC(=O)c2ccco2)o1
InChIKey: GRNGKXAFUBNNNE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.57, ALogP 3.98, HBA 5, HBD 2, PSA 104.79, QED 0.56
Compound (SMILES): Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4
InChIKey: RMGKMCRYPIGTNK-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of full length recombinant human ALDH1A2 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 254.28, ALogP 3.64, HBA 3, HBD 0, PSA 43.35, QED 0.58
Compound (SMILES): COc1ccc(-n2cnnc2SCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1
InChIKey: BQYCOLXZCIVHBO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.58, ALogP 4.78, HBA 8, HBD 0, PSA 61.94, QED 0.29