lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(Cl)cc3)c2c1C
InChIKey: ZYSMPTUHBIMKRI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.92, ALogP 4.16, HBA 8, HBD 1, PSA 90.41, QED 0.56
Compound (SMILES): O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCCC1
InChIKey: JHQPNMZKWLVODC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.39, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1C=CC(C(F)(F)F)=NCC1
InChIKey: RHMFUYWFRURFDB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 383.76, ALogP 4.28, HBA 4, HBD 0, PSA 58.7, QED 0.78
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(C)on1
InChIKey: GALHJZGIJFXHCI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.28, ALogP 2.08, HBA 6, HBD 1, PSA 81.43, QED 0.86
Compound (SMILES): CN(C)C(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIKey: UAEMDSORVURIHP-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 324.3, ALogP 2.62, HBA 3, HBD 0, PSA 42.31, QED 0.87
Compound (SMILES): Cc1sc2ncnc(NCC(O)c3ccc([N+](=O)[O-])cc3)c2c1C
InChIKey: AXWSXUZKVHSKRB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.4, ALogP 3.36, HBA 7, HBD 2, PSA 101.18, QED 0.54
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)S(=O)(=O)c3cccc4nonc34)c(O)nc2c1
InChIKey: URJCMQCIVZBQED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 426.5, ALogP 3.63, HBA 7, HBD 1, PSA 109.42, QED 0.5
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)/C=C/c3cccc(F)c3)cc2N1
InChIKey: OHPPKQWXDCTLQB-QPJJXVBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.32, ALogP 2.6, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): Nc1nc(-c2cccs2)c(-c2cccs2)s1
InChIKey: LTSOKEYTZZBDFR-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 264.4, ALogP 4.18, HBA 5, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n1
InChIKey: DYYZGAFLMZDVSE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.2, ALogP 2.04, HBA 5, HBD 2, PSA 104.81, QED 0.88
Compound (SMILES): CC1(C)CC2CC(C)(CN2CC(O)c2ccccc2)C1.O=C(O)C(=O)O
InChIKey: OFHDWRLYQKYMAD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.42, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccccc1
InChIKey: LXJATJNQASEKPX-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.46, ALogP 3.27, HBA 6, HBD 0, PSA 86.95, QED 0.69
Compound (SMILES): CCn1cc(CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)cn1
InChIKey: GMKWAECOPLCWIU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.79, ALogP 3.19, HBA 6, HBD 1, PSA 82.18, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc(C(C)C)cc1
InChIKey: SZUAYFDDKTZDHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 270.33, ALogP 4.04, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COCCCn1c(=O)c2ccccc2n(Cc2cccc(C)c2)c1=O
InChIKey: AKAZMQBCYDBAIL-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 338.41, ALogP 2.56, HBA 5, HBD 0, PSA 53.23, QED 0.65
Compound (SMILES): CCn1c(SCc2ccc(C(=O)Nc3nccs3)cc2)nnc1-c1ccc(N)cc1
InChIKey: ZODRKRADUIQWQU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.57, ALogP 4.55, HBA 8, HBD 2, PSA 98.72, QED 0.33
Compound (SMILES): O=C(OCCCCOC(=O)c1ccccc1)c1ccccc1
InChIKey: YHOWYTOWCBNTHB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 298.34, ALogP 3.48, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1
InChIKey: XHDCZQFZTVJPFF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.39, ALogP 3.93, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): Cc1cc(O)n2ncc(C(=O)O)c2n1
InChIKey: BKWFHANLTXQVMR-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 193.16, ALogP 0.44, HBA 5, HBD 2, PSA 87.72, QED 0.69
Compound (SMILES): N#Cc1c(N)n(C2CCCCC2)c2nc3ccccc3nc12
InChIKey: BTXXNGUZHZKTAY-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 291.36, ALogP 3.54, HBA 5, HBD 1, PSA 80.52, QED 0.74
Compound (SMILES): COc1cc(C=O)ccc1OCC(=O)NC(C)(C)C
InChIKey: TZYUIENTPCLQLC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.31, ALogP 1.8, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: PGGQXUGPYJVIRG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67527 nM (pChEMBL 4.171000003814697)
Descriptors: MW 537.66, ALogP 5.1, HBA 7, HBD 1, PSA 105.67, QED 0.3
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N(CC(N)=O)Cc1ccccc1
InChIKey: VVTXIYUVERMFDW-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 348.42, ALogP 1.68, HBA 4, HBD 1, PSA 89.7, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCC2CCCO2)cc1
InChIKey: VRANFUKUUGPJMY-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 414.49, ALogP 3.03, HBA 7, HBD 2, PSA 102.44, QED 0.61
Compound (SMILES): Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCc3cccnc3)o2)c1
InChIKey: DJZFAWRHPKNMLO-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 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: XELOWJGIMDYSFV-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 345.79, ALogP 3.64, HBA 6, HBD 1, PSA 85.84, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)cc1
InChIKey: YQJWRQPYNKZTEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.57, ALogP 3.94, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): c1ccc(CCCCNCC2COc3ccccc3O2)cc1
InChIKey: CYKUOUAQJGHLMK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 297.4, ALogP 3.44, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZJZOJZQMHCLLCV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.49, ALogP 3.04, HBA 6, HBD 0, PSA 43.4, QED 0.69
Compound (SMILES): CN(Cc1nc(-c2ccc3c(c2)OCO3)no1)CC1(N2CCOCC2)CCCCC1
InChIKey: LBSZVGMMVDPTIZ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 414.51, ALogP 2.93, HBA 8, HBD 0, PSA 73.09, QED 0.71
Compound (SMILES): Cc1ccn2c(=O)c(C(=O)NCCC3=CCCCC3)c(O)nc2c1
InChIKey: FLZNHVJQJKKVFP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 > 29922 nM (pChEMBL 4.52400016784668)
Descriptors: MW 327.38, ALogP 2.33, HBA 5, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): CCCCC(=O)NC(NC(=O)CCCC)c1ccc(OCC(C)C)c(OC)c1
InChIKey: BRDASYIWYCYTGB-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.54, ALogP 4.34, HBA 4, HBD 2, PSA 76.66, QED 0.49
Compound (SMILES): COc1ccc(C(=O)N2CCn3c(C)ccc3C2C)cc1
InChIKey: SHRNZOSVUFQKPB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 3.02, HBA 3, HBD 0, PSA 34.47, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: LXFDNYUXMKLFFV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.48, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: STMPDCZGPQSRDU-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 434.54, ALogP 3.09, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnc(CNC3CCCC3)o2)cc1
InChIKey: DXQGHPMOABEZDJ-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 288.31, ALogP 2.68, HBA 6, HBD 1, PSA 94.09, QED 0.67
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)CC(C)O1
InChIKey: NNOKNVFDDHLUBH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 381.43, ALogP -1.6, HBA 10, HBD 2, PSA 114.75, QED 0.64
Compound (SMILES): C=CCOc1ccc(CNCCO)cc1OCC.Cl
InChIKey: MKXIROYHPPDYEV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 251.33, ALogP 1.73, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): Cl.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(O)c1ccco1
InChIKey: ZPFLGIMXGFIBTM-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 354.45, ALogP 2.73, HBA 6, HBD 2, PSA 70.32, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2ncc3c(n2)N(C)CCOC3=O)n1
InChIKey: ARSYWHOAGVQBAN-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 273.3, ALogP 0.89, HBA 7, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1
InChIKey: IRVAHBUBYGZOCX-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 298.35, ALogP 1.45, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): CNC(=S)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: RMOWKVAMTBEXLV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 387.46, ALogP 3.06, HBA 6, HBD 2, PSA 79.99, QED 0.62
Compound (SMILES): CN=C(S)NNC(=O)c1oc2nc(-c3ccccc3)cc(C)c2c1N
InChIKey: SYWGQAVVLFBRQK-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of His-tagged recombinant human acidic mammalian chitinase expressed in Escherichia coli Rosetta-gami 2 (DE3) using 4MU-(GlcNAc)2 as substrate assessed as production of 4-methylumbelliferone measured every 5 mins by fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.42, ALogP 2.54, HBA 5, HBD 4, PSA 105.54, QED 0.24
Compound (SMILES): COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1
InChIKey: BPUDGWCIWMDOJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.36, ALogP 3.1, HBA 6, HBD 1, PSA 89.75, QED 0.62
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: UBNXSCJVGKDTKS-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 518.68, ALogP 4.6, HBA 6, HBD 0, PSA 73.82, QED 0.44
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)cc1
InChIKey: HZTKKSKITSGIRI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 3.98, HBA 6, HBD 1, PSA 90.14, QED 0.54
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)N1CCOCC1
InChIKey: GTQMNSGFOUXPOV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 265.1, ALogP 0.44, HBA 5, HBD 0, PSA 60.25, QED 0.78
Compound (SMILES): O=C1C=C(NCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: URCHNZQAFSOGNB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.13, ALogP 3.33, HBA 2, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): Cc1cc(C(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c(C)n1CCc1ccc(Cl)cc1
InChIKey: JRYPYKYTQYXOJU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 514, ALogP 3.47, HBA 7, HBD 1, PSA 106.83, QED 0.36
Compound (SMILES): O=C1CCCN1c1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WWSLCUXSTNOWHB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.38, ALogP 2.01, HBA 7, HBD 0, PSA 110.48, QED 0.61
Compound (SMILES): CC(=O)COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2
InChIKey: ZNSXHPAUQOBJKS-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 344.37, ALogP 3.95, HBA 5, HBD 0, PSA 76.12, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: ZHDLUAUXYMUFKZ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-stranded oligodeoxynucleotide as substrate in presence of Mg2+ by fluorescence polarization displacement assay
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.38, ALogP 3.16, HBA 5, HBD 1, PSA 81.53, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MXXRDWVBIHPMFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.77, ALogP 4.59, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCc3ccc(CO)cc3)C2)cc1
InChIKey: WIJZYZRLAYMPJI-CTNGQTDRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.18, HBA 4, HBD 2, PSA 75.99, QED 0.77
Compound (SMILES): O=C(CSc1nncc2ccccc12)Nc1cccc(O)c1
InChIKey: XVZQXXOECNJSLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 3.07, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NC1CCCc2ccccc21
InChIKey: GGWKUPJSMNBMNH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.59, ALogP 4.67, HBA 6, HBD 1, PSA 72.7, QED 0.41
Compound (SMILES): C=CCn1c(N2C(=O)CC(Cc3ccccc3)C2=O)nc2ccccc21
InChIKey: RHYPBGIAQHMDKS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.4, ALogP 3.34, HBA 4, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CCOc1nc(NCc2ccco2)nc(Nc2ccccc2F)n1
InChIKey: XJYAQPGVMLXILO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.34, ALogP 3.36, HBA 7, HBD 2, PSA 85.1, QED 0.69
Compound (SMILES): CC1CCCN(CCSc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: LUGLZQVFZUDTIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.84, ALogP 4.16, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1N
InChIKey: DITLKVJIRDDLEG-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 341.84, ALogP 0.42, HBA 5, HBD 1, PSA 100.78, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)COc1ccc2ccccc2c1
InChIKey: FWGVGWHXLYWCPY-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 350.37, ALogP 2.69, HBA 4, HBD 2, PSA 76.66, QED 0.69
Compound (SMILES): Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)o1
InChIKey: VAYWSYYFZNECBO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.46, ALogP 4.45, HBA 5, HBD 1, PSA 84.58, QED 0.79
Compound (SMILES): Fc1ccc(Cn2cnc3ccccc32)cc1
InChIKey: QLQZBMMYHJKDSH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.25, ALogP 3.22, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: VIFPMEOTYKQHHF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.4, ALogP 2.63, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCc3cccnc3)CC2)cc1
InChIKey: YYJVTUOUDHLDSO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 2.79, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: TWBABRJLWCBTBS-BQYQJAHWSA-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 209.68, ALogP 2.6, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CC1CCCC(NC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=O)[nH]c3c2)C1C
InChIKey: JGUMGGFTYRSCNL-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 399.49, ALogP 2.42, HBA 5, HBD 2, PSA 93.19, QED 0.83
Compound (SMILES): CCOc1ccc(-n2c(SC(C)C(=O)OC)nc3c(c2=O)SCC3)cc1
InChIKey: VPLDJDBUKMWYRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP 2.93, HBA 8, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cccc2ccccc12
InChIKey: OUDUAPKOFPVJPY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.57, ALogP 3.19, HBA 7, HBD 1, PSA 111.24, QED 0.51
Compound (SMILES): O=C(CN1C(=O)C2CC=C(Cl)CC2C1=O)NCc1ccccc1
InChIKey: YSGCOZBFQCLQTM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.79, ALogP 1.82, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): S=C1CCCN1CC(S)=NCCc1ccccc1
InChIKey: SVYMFFQOQWQIIQ-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 278.45, ALogP 2.98, HBA 2, HBD 1, PSA 15.6, QED 0.39
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2O)n(-c2ccccc2)n1
InChIKey: NRWADAPEQHAWLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(N2C(=O)C3C4CC(C(Br)C4Br)C3C2=O)c1
InChIKey: QIMHZLSMQJAKQU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 518.21, ALogP 4.22, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIKey: QDPRFPKTZHYMBR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.29, ALogP 2.45, HBA 8, HBD 1, PSA 86.99, QED 0.51
Compound (SMILES): CSc1nc(O)c2cnn(-c3ccc(C)c(C)c3)c2n1
InChIKey: NJTNBDBAOMVXIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.36, ALogP 2.86, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)N1CC(C)OC(C)C1
InChIKey: KEZRPKKNAHONOX-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 364.26, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.83
Compound (SMILES): Cc1ccc2cc(CN(CC(C)C)C(=O)C3CCCO3)c(O)nc2c1
InChIKey: PTZWSNNLVUNWIL-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 342.44, ALogP 3.41, HBA 4, HBD 1, PSA 62.66, QED 0.9
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)NC2CCCCC2)n(C)c1=O
InChIKey: FQXXUVFUWQGLPR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 319.37, ALogP -0.12, HBA 7, HBD 1, PSA 90.92, QED 0.85
Compound (SMILES): C=CCn1c(O)c(CN2CCCCC2)c(C)c(C#N)c1=O
InChIKey: GOEPJSIMTAAAGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.36, ALogP 1.91, HBA 5, HBD 1, PSA 69.26, QED 0.86
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)CCC(=O)c3ccc(F)cc3)C2)cc1
InChIKey: GOKNNIONNXLTMB-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 384.45, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCOC(=O)CSc1ccc2ccccc2n1
InChIKey: AIHOCXBKNMJTLF-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 9536 nM (pChEMBL 5.019999980926514)
Descriptors: MW 247.32, ALogP 2.89, HBA 4, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(C)cc1)OCO2
InChIKey: UYKNKWYLQCUJPM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 333.37, ALogP 2.73, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): Cn1c(CSCc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1
InChIKey: RFFNHYPTXHTTLV-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 425.99, ALogP 4.09, HBA 8, HBD 1, PSA 72.7, QED 0.55
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1
InChIKey: PBHAFCFWZRJQJY-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 388.49, ALogP 2, HBA 4, HBD 2, PSA 95.16, QED 0.84
Compound (SMILES): Cc1n[nH]c2c1C(c1ccsc1C)C(C#N)=C(N)O2
InChIKey: CRXCTRCVYDJYIL-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 272.33, ALogP 2.31, HBA 5, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): COC(=O)CNC(=O)COC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: PCRTYLOGEWPLQG-VOTSOKGWSA-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 322.27, ALogP 0.44, HBA 7, HBD 1, PSA 124.84, QED 0.33
Compound (SMILES): Nc1cccc(CCc2ccncc2)c1
InChIKey: KFJRPNNTWKWJHB-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 198.27, ALogP 2.45, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Cc1cccnc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: FNEFCAPRNNNQRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.49, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): CCOc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C
InChIKey: SRRAUJLURFUOQT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.83, ALogP 3.55, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2s1
InChIKey: NFTBOVJNUCZLKP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.94, ALogP 5.82, HBA 5, HBD 2, PSA 71.09, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cc([N+](=O)[O-])ccc1F
InChIKey: KBXNHBUWZZOSDM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.35, ALogP 3.03, HBA 6, HBD 1, PSA 107.13, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)NNc2cccc(Cl)n2)c1
InChIKey: DDPHVBHEVMDYQX-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 375.22, ALogP 3.7, HBA 4, HBD 3, PSA 86.88, QED 0.36