lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1O
InChIKey: QOZWCVGVSHYBKY-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.38, ALogP 2.35, HBA 5, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): COC(=O)N/N=C/c1cc(N=Nc2ccccc2)ccc1O
InChIKey: RAEKCVZSNRQCEK-ADMDXRAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.3, ALogP 3.5, HBA 6, HBD 2, PSA 95.64, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: QGDHKQMZPUEQRB-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.4, ALogP 2.77, HBA 5, HBD 4, PSA 85.08, QED 0.24
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: SEJNRUOTIXKQLQ-FYJGNVAPSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.47, ALogP 0.93, HBA 7, HBD 2, PSA 134.6, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CC/C2=N\OC(=O)c1ccccc1OC
InChIKey: CIPRDWXPCCPSMX-KNTRCKAVSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 5, HBD 0, PSA 57.12, QED 0.64
Compound (SMILES): CCOC(=O)/C(=N\Nc1ncnc2ccccc12)c1ccc(C)cc1
InChIKey: NODKTAFDLVLLRV-XLNRJJMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.38, ALogP 3.32, HBA 6, HBD 1, PSA 76.47, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N\NC(=O)C1CCCCC1
InChIKey: NKTWYBAJSFNVRJ-FSJBWODESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.39, ALogP 4.11, HBA 3, HBD 2, PSA 70.56, QED 0.61
Compound (SMILES): Oc1ccccc1/C=N/n1cnn(Cc2ccccc2Cl)c1=S
InChIKey: RXUKEQRGGLBCHX-GIJQJNRQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.83, ALogP 3.7, HBA 6, HBD 1, PSA 55.34, QED 0.58
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(O)cc1O
InChIKey: IFFDBWDUTMIHRB-YDZHTSKRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.4, ALogP 3.27, HBA 7, HBD 2, PSA 96.94, QED 0.51
Compound (SMILES): COc1ccc(O)c(/C=N/c2sc(C)c(C)c2C#N)c1
InChIKey: CIEPWXMKBGEIJV-CAOOACKPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.36, ALogP 3.7, HBA 5, HBD 1, PSA 65.61, QED 0.87
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2)s1
InChIKey: FVGULVKGMJHAMD-ZOWTWTJOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 16887 nM (pChEMBL 4.769999980926514)
Descriptors: MW 345.45, ALogP 4.06, HBA 8, HBD 3, PSA 105.68, QED 0.32
Compound (SMILES): Cl.O=C(N/N=C1/CN2CCC1CC2)c1cc2ccccc2cc1O
InChIKey: IHEKCIOTMBBEHN-JWJVXZKMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 2.36, HBA 4, HBD 2, PSA 64.93, QED 0.84
Compound (SMILES): COc1ccccc1/C=C/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1.Cl
InChIKey: WZUGTWGAZNQIBR-PQSVMORGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.9, ALogP 4.17, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: SCGMGXZWEUBGDV-UFFVCSGVSA-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  30170 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.35, ALogP 1.96, HBA 5, HBD 3, PSA 129.49, QED 0.35
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2cccn2C)cc1
InChIKey: BVSXCOIWZOLMEW-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.39, ALogP 2.76, HBA 6, HBD 1, PSA 48, QED 0.6
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c(OC)c1
InChIKey: LVJUFFJAXHJQND-CVKSISIWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 4.08, HBA 6, HBD 1, PSA 85.7, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)c(C)o1
InChIKey: PPJJKOWAZTYUCE-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 336.4, ALogP 3.46, HBA 5, HBD 1, PSA 72.42, QED 0.59
Compound (SMILES): C/C(=N\OC(=O)NC1CCCCC1)c1sc(-c2ccccc2)nc1C
InChIKey: PRAAACRCFKRFIE-HYARGMPZSA-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 357.48, ALogP 4.9, HBA 5, HBD 1, PSA 63.58, QED 0.48
Compound (SMILES): CNC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: QHQQEXSZWZZMIZ-NTUHNPAUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.31, ALogP 0.89, HBA 4, HBD 2, PSA 54.88, QED 0.46
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: RITWGIDUBUGTGW-BUVRLJJBSA-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 338.37, ALogP 5.83, HBA 4, HBD 0, PSA 62.43, QED 0.44
Compound (SMILES): CCO/N=C(\C)c1c(O)c(CC)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: LMNDPHVADJOLID-LFVJCYFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.46, ALogP 4.53, HBA 5, HBD 1, PSA 63.82, QED 0.51
Compound (SMILES): C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2
InChIKey: HHXZJVFGMGHRIH-XYOKQWHBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.78, ALogP 3.95, HBA 4, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: CITVCHGKHVVKLD-UDWIEESQSA-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 330.35, ALogP 3.59, HBA 4, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1
InChIKey: KIMKQSWONKUJJJ-QGMBQPNBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.38, ALogP 3.12, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): O=C(O)C1(c2ccccc2)CC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIKey: CTMVPQXTZDHTSF-UYRXBGFRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 384.35, ALogP 3.48, HBA 7, HBD 2, PSA 147.97, QED 0.57
Compound (SMILES): Cc1noc(C)c1/C=N/Nc1ccc2ccccc2n1
InChIKey: PDZNEDAWBRMLDI-CXUHLZMHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 3.29, HBA 5, HBD 1, PSA 63.31, QED 0.58
Compound (SMILES): O=C1/C(=N\O)Cc2ccccc21
InChIKey: CWEXMSPEUDRDPH-NTMALXAHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 161.16, ALogP 1.26, HBA 3, HBD 1, PSA 49.66, QED 0.46
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3cccnc3)c(=O)c2c1C
InChIKey: XQJICCIJILZQDA-UFWORHAWSA-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 342.38, ALogP 2.22, HBA 8, HBD 0, PSA 86.44, QED 0.54
Compound (SMILES): COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12
InChIKey: HJTRYLBBSBWKDJ-MQAMMFKVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 436.54, ALogP 4.14, HBA 7, HBD 1, PSA 73.13, QED 0.33
Compound (SMILES): CCCC1/C(=N/O)CC(c2ccccc2)NC1c1ccccc1
InChIKey: UWBQKEUMMHOFLM-ZBJSNUHESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.43, ALogP 4.71, HBA 3, HBD 2, PSA 44.62, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIKey: XLIBHKPWINMMPF-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.8, ALogP 2.55, HBA 4, HBD 2, PSA 82, QED 0.65
Compound (SMILES): Oc1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: MGFQMIOKHWTHEB-RCCKNPSSSA-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 302.38, ALogP 4.43, HBA 3, HBD 1, PSA 35.83, QED 0.56
Compound (SMILES): COc1ccc(C(=O)/C=C(\O)C(=O)NNC(=O)C(O)(c2ccccc2)c2ccccc2)cc1
InChIKey: XHVPHMQZMWZCCJ-JWGURIENSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 446.46, ALogP 2.4, HBA 6, HBD 4, PSA 124.96, QED 0.19
Compound (SMILES): C(=N/c1nccs1)\c1c[nH]c2ccccc12
InChIKey: JUWMQHRMSUEMGG-OVCLIPMQSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.29, ALogP 3.38, HBA 3, HBD 1, PSA 41.04, QED 0.67
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(COc3c(F)c(F)cc(F)c3F)c2)cc1
InChIKey: KRAXBZCIHBHHCS-IPBVOBEMSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.4, ALogP 4.6, HBA 5, HBD 1, PSA 69.15, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/n3cnnc3)c2)cc1
InChIKey: YGXFSCZTXZEAOM-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.38, ALogP 2.24, HBA 7, HBD 0, PSA 86.44, QED 0.52
Compound (SMILES): O=C(COc1ccc2ccccc2c1)N/N=C/c1ccccn1
InChIKey: SEBDJMZMXXNSIR-UDWIEESQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 305.34, ALogP 2.76, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccnc1
InChIKey: IQWJOVUIMLVYFJ-DNTJNYDQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.31, ALogP 1.78, HBA 8, HBD 0, PSA 91.49, QED 0.4
Compound (SMILES): CC(C)OC(=O)C(=O)/C=C(\Nc1ccc(Br)cc1)c1ccccc1
InChIKey: IQEYGVODKMEIMQ-ATVHPVEESA-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 388.26, ALogP 4.42, HBA 4, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: TVKRDOZXUUNQKC-XMHGGMMESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.78, ALogP 1.34, HBA 9, HBD 1, PSA 136.15, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1
InChIKey: WLDTYDRZRRGQAM-BUHFOSPRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.54, ALogP 4.1, HBA 7, HBD 2, PSA 110.28, QED 0.37
Compound (SMILES): Cc1cccc(/C=N/N2CCN(c3ccccc3)CC2)c1
InChIKey: NJCPKBULCCSCOS-XDJHFCHBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.39, ALogP 3.15, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cn1cc(/C=N/Nc2ccccc2)c2ccccc21
InChIKey: AJYCMJOGIMSUSG-GZTJUZNOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.32, ALogP 3.62, HBA 3, HBD 1, PSA 29.32, QED 0.56
Compound (SMILES): Cc1cs/c(=N\N=C\c2ccc(O)cc2)n1Cc1ccco1
InChIKey: RTJXYOVVCJGXCS-RGJFUNKGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 3.14, HBA 6, HBD 1, PSA 63.02, QED 0.59
Compound (SMILES): C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccco1
InChIKey: ABABJSZOBHTYFS-SILNSSARSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 1.43, HBA 6, HBD 1, PSA 95.22, QED 0.58
Compound (SMILES): CC(C)/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: WUCWWGZXLBYBJJ-AWNIVKPZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.14, ALogP 2.53, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): O=C1C(c2ccccc2)S/C(=N\c2ccccc2)N1S(=O)(=O)c1ccccc1
InChIKey: GXJKSVVWQRWBMW-DQRAZIAOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.5, ALogP 4.38, HBA 5, HBD 0, PSA 66.81, QED 0.64
Compound (SMILES): Cc1ccccc1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: XXFBWOQEDTYGCU-MHWRWJLKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): CCOc1cc(/C=N/Nc2ncnc(Cl)c2N)ccc1O
InChIKey: DIUOINJFAYCKNX-NGYBGAFCSA-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 307.74, ALogP 2.26, HBA 7, HBD 3, PSA 105.65, QED 0.44
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc(N2CCOCC2)cc1
InChIKey: LMSMWGSECLCPJM-QGOAFFKASA-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 282.35, ALogP 2.36, HBA 5, HBD 1, PSA 49.75, QED 0.69
Compound (SMILES): CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIKey: XRVGTTMSNHIHKR-XNLNZBGWSA-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 510.52, ALogP 5.64, HBA 6, HBD 1, PSA 88.43, QED 0.4
Compound (SMILES): CC(=O)OC(/C(O)=C(\C#N)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DVHVYQLERBXDRF-VKAVYKQESA-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 333.35, ALogP 3.66, HBA 5, HBD 2, PSA 99, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)c(C)o1
InChIKey: KUDOKAURKQYGKB-PNTUOKEUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.32, ALogP 3.33, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): Cc1nc(Cl)cc(N/N=C/c2ccc(O)cc2O)n1
InChIKey: VWYCJNQDIVRTFD-MKMNVTDBSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.7, ALogP 2.3, HBA 6, HBD 3, PSA 90.63, QED 0.46
Compound (SMILES): Cc1ccccc1-c1nnc(S)n1/N=C/c1ccc(-c2ccccc2Br)o1
InChIKey: UBKLOJJFDUTICO-WSDLNYQXSA-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 439.34, ALogP 5.45, HBA 6, HBD 1, PSA 56.21, QED 0.34
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1cccnc1)c1cccc(F)c1
InChIKey: KMGQGYCYIOHMTK-RELWKKBWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.34, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4ccco4)sc3nc2=O)cc1
InChIKey: KQJRAZHVTXZWNK-ATVHPVEESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.44, ALogP 2.03, HBA 8, HBD 0, PSA 86.7, QED 0.5
Compound (SMILES): CCOC(=O)Cn1cc(/C=N/NC(=O)CC#N)c2ccccc21
InChIKey: FKOAZDAVJPLHCT-GIJQJNRQSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 1.57, HBA 6, HBD 1, PSA 96.48, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1cccnc1
InChIKey: RRQGXKZWPMEIHE-ZVHZXABRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CC1CCCC(/C=N/c2ccc(O)cc2)=C1O
InChIKey: JAUOQDBSYZYNSH-OQLLNIDSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.29, ALogP 3.73, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1
InChIKey: WUFSCZGAQIOILP-MHWRWJLKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.29, ALogP 2.84, HBA 4, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccn2)cc2c1OCO2
InChIKey: WYZLUHQJJJEUPP-CAOOACKPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.29, ALogP 1.58, HBA 6, HBD 1, PSA 82.04, QED 0.68
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1ccoc1C
InChIKey: WKONCBQZAFWOMV-VCHYOVAHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.34, ALogP 2.55, HBA 6, HBD 2, PSA 92.65, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1cccc(NC(=O)c2ccc(C)o2)c1
InChIKey: YMUMOWZENSQDKN-ZVHZXABRSA-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 440.3, ALogP 4.76, HBA 4, HBD 2, PSA 83.7, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)C1c2ccccc2Oc2ccccc21
InChIKey: MOSKSLWSEYIEBF-WSDLNYQXSA-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 360.37, ALogP 3.49, HBA 5, HBD 3, PSA 91.15, QED 0.38
Compound (SMILES): COc1cc(/C=N/NC2=NC(=O)C(c3ccccc3)S2)ccc1O
InChIKey: JFDJCUVTFVZIGT-VCHYOVAHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.39, ALogP 2.7, HBA 6, HBD 2, PSA 83.28, QED 0.66
Compound (SMILES): C/C(=N\OC(=O)NC(C)C)c1sc(-c2ccc(Cl)cc2)nc1C
InChIKey: MAAFYYHIGLBPFM-RGVLZGJSSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 351.86, ALogP 4.63, HBA 5, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): CCc1n[nH]c(C(=O)N/N=C/c2ccncc2)c1C
InChIKey: COIKXASBPIEPOY-OVCLIPMQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.3, ALogP 1.44, HBA 4, HBD 2, PSA 83.03, QED 0.64
Compound (SMILES): Oc1cccc(/C=N\Nc2nncc(-c3ccccc3)n2)c1
InChIKey: OFXOHCLOABYIHQ-YVLHZVERSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.31, ALogP 2.69, HBA 6, HBD 2, PSA 83.29, QED 0.57
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1OC
InChIKey: SBIRMASERGRSSS-WOJGMQOQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.46, ALogP 3.51, HBA 7, HBD 1, PSA 61.53, QED 0.66
Compound (SMILES): COC(=O)C(/C=N/O)NC(=O)c1ccccc1
InChIKey: HLBKBLJYUKQKNZ-KPKJPENVSA-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 236.23, ALogP 0.42, HBA 5, HBD 2, PSA 87.99, QED 0.34
Compound (SMILES): Cc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: DJIIKGZVMKLNLE-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.28, ALogP 2.06, HBA 5, HBD 1, PSA 97.49, QED 0.53
Compound (SMILES): CCCCNc1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O
InChIKey: NUOOXNHGOIZVBS-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 309.37, ALogP 0.77, HBA 6, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): CC(C)CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21
InChIKey: IOYFMRKLUNOGKT-QOCHGBHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.83, ALogP 4.09, HBA 6, HBD 0, PSA 102.11, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: YWYJUYMGMGBZPD-DARPEHSRSA-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 482.54, ALogP 2.93, HBA 6, HBD 1, PSA 118.97, QED 0.58
Compound (SMILES): COc1cc(/C=N/Nc2ccc3ccccc3c2)ccc1OC(=O)c1ccco1
InChIKey: AUZTVJWXFRNOKA-BUVRLJJBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.41, ALogP 5.11, HBA 6, HBD 1, PSA 73.06, QED 0.22
Compound (SMILES): Cn1/c(=N\NC(=O)C2CCCCC2)sc2ccccc21
InChIKey: RAAAIHSZJVFTCV-BMRADRMJSA-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 289.4, ALogP 2.75, HBA 4, HBD 1, PSA 46.39, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cn1
InChIKey: DIANRYURWBFZAI-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.34, ALogP 3.01, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)c(O)c1
InChIKey: ORSAHFJXOVNPLN-UDWIEESQSA-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 337.38, ALogP 2.87, HBA 5, HBD 1, PSA 73.21, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)Cc1c[nH]c2ccccc12)c1ccc2ccccc2c1
InChIKey: QHZAAMCZSQUDDH-BUVRLJJBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.41, ALogP 4.4, HBA 2, HBD 2, PSA 57.25, QED 0.42
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2oc1=O
InChIKey: KQZAQSTXKQYKQZ-CPNJWEJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.4, ALogP 2.8, HBA 5, HBD 1, PSA 88.74, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/c2c[nH]nn2)c(O)c1
InChIKey: YWKXPCGAJZLJRP-VZUCSPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 202.22, ALogP 1.57, HBA 4, HBD 2, PSA 74.16, QED 0.73
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)N2CCN(C=O)CC2)cc1
InChIKey: OPUXTQQENYINGC-QGOAFFKASA-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 346.39, ALogP 0.49, HBA 5, HBD 1, PSA 91.31, QED 0.46
Compound (SMILES): Fc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: RHRBQMRWXIZZRY-VCHYOVAHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 328.37, ALogP 3.17, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C1\CCc2ccccc21
InChIKey: LAOPSSLLEAESFR-XDJHFCHBSA-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 310.35, ALogP 2.54, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1cccc2ccccc12
InChIKey: NSGQVIVECWCUAU-CPNJWEJPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.35, ALogP 2.87, HBA 3, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)c1O
InChIKey: UUVOCUWHMSYJKZ-RGVLZGJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.39, ALogP 1.63, HBA 8, HBD 2, PSA 114.52, QED 0.35
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C/c1ccccc1O
InChIKey: OMPZIQNGOMQUSO-RGVLZGJSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.34, ALogP 2.47, HBA 5, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccc(Br)cc1
InChIKey: FMBFBOMSPIWTGM-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 389.28, ALogP 3.79, HBA 6, HBD 1, PSA 52.3, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc(-n2ccnc2)cc1
InChIKey: XMGIVIDOEQWDQZ-CJLVFECKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 332.41, ALogP 3.64, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)s3)nnn2-c2nonc2N)c1
InChIKey: AFWFTFUFAHFZCT-UFFVCSGVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.47, ALogP 2.43, HBA 11, HBD 2, PSA 146.34, QED 0.33
Compound (SMILES): COc1cc(/C=N\NC(C)=O)ccc1OC/C=C/c1ccccc1
InChIKey: XIILXFUVGDIQTF-RKXDMJPUSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 3.26, HBA 4, HBD 1, PSA 59.92, QED 0.63
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2c(O)ccc3ccccc23)cc1C
InChIKey: MWHFHBMDNXSTEV-RGVLZGJSSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.42, ALogP 4.84, HBA 5, HBD 1, PSA 58.89, QED 0.55
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2cccs2)c2ccccc2n1
InChIKey: CLOUJJGMPFHDOX-OEAKJJBVSA-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 387.46, ALogP 4.74, HBA 5, HBD 1, PSA 63.58, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(C)s2)[nH]n1
InChIKey: QNHHFKNLHNQUFC-WUXMJOGZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 1.85, HBA 4, HBD 2, PSA 70.14, QED 0.64
Compound (SMILES): Clc1ccc(-n2cccc2/C=N/n2cnnc2)cc1
InChIKey: VBVPJRDJINRONV-CAOOACKPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 271.71, ALogP 2.6, HBA 5, HBD 0, PSA 48, QED 0.69