lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccn2c(/C=N/OCc3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc12
InChIKey: GPCSHVDANKFUHN-DHRITJCHSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.85, ALogP 5.65, HBA 4, HBD 0, PSA 38.89, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1
InChIKey: DBUQZVHPKVUDQN-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.27, ALogP 5.01, HBA 6, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIKey: SMBUQOOKORKJOJ-ZVHZXABRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.54, ALogP 0.6, HBA 8, HBD 2, PSA 135.63, QED 0.39
Compound (SMILES): COc1cccc(/C=N/c2ccccc2C(=O)Nc2nccs2)c1OC
InChIKey: JJUIOZLROZXLJG-CIAFOILYSA-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 367.43, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.66
Compound (SMILES): Oc1ccccc1/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NOZFZTBDJCBXIU-SRZZPIQSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.31, ALogP 4.05, HBA 4, HBD 1, PSA 48.19, QED 0.84
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(OCc3cccc(Br)c3)cc2)c1
InChIKey: JUMHVOJOUVEUKB-ZVHZXABRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.31, ALogP 4.8, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): Cc1ccccc1/N=C/C=C1OC(C)(C)C(C)(C)O1
InChIKey: DXWLEKOGQNOELF-GZTJUZNOSA-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 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): Cc1ccc(/N=C/C2=C(O)C3(C)CCC2C3(C)C)cc1C
InChIKey: HWEUQOHBSNQVGQ-RGVLZGJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.42, ALogP 5.27, HBA 2, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): O=c1oc2ccccc2c(O)c1/C=N/c1ccccn1
InChIKey: OFQVMDJUOZPJGE-RQZCQDPDSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.26, ALogP 2.64, HBA 5, HBD 1, PSA 75.69, QED 0.57
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccc[nH]1
InChIKey: AYVPZCJGSHVNNA-WOJGMQOQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 250.31, ALogP 3.4, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1C)N1CCCc2ccccc21
InChIKey: QIBZNBCMXJUEFD-UZYVYHOESA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.93, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1
InChIKey: CQRLKRDHJGNVAM-FYJGNVAPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 3.64, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): COC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: WIYLXLNUBWUENR-RQZCQDPDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.22, ALogP 3.55, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): COC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12
InChIKey: UQUPRKVKOUMIQM-RIYZIHGNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.46, ALogP 0.59, HBA 9, HBD 0, PSA 87.71, QED 0.58
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)OC(C)(C)C
InChIKey: MYRZPFMQLXDFIM-FAGQLRNJSA-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 250.3, ALogP 3.19, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc(F)cc1
InChIKey: FLBVZHMRUANOMH-VCHYOVAHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.34, ALogP 3.41, HBA 4, HBD 1, PSA 50.17, QED 0.52
Compound (SMILES): CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: HOXPALCKNFQCJK-BSYVCWPDSA-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 396.53, ALogP 5.15, HBA 5, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C/c2ccccc2)cc1OC
InChIKey: GVAIIVJDWNMTKY-RESQAUMJSA-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 381.43, ALogP 2.64, HBA 5, HBD 2, PSA 89.02, QED 0.54
Compound (SMILES): CN/N=C/c1ccc(C#N)cc1
InChIKey: KZXXCLFXVNNWRQ-KPKJPENVSA-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 159.19, ALogP 1.11, HBA 3, HBD 1, PSA 48.18, QED 0.52
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1
InChIKey: ADEAVHOROOIQPD-BMWMMMPHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.25, ALogP 3.83, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2ccc(N(C)C)cc2)c1
InChIKey: PFVRSUIRLIOBGD-XDHOZWIPSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.39, ALogP 2.59, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1cccc(Oc2ccccc2)c1
InChIKey: UARZZVDMKFIRSX-DEDYPNTBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.42, ALogP 4.77, HBA 6, HBD 1, PSA 59.92, QED 0.39
Compound (SMILES): CN(C)/C=N/C(=S)Nc1ccc(Br)cc1F
InChIKey: UXEJJPIVAWIWLF-AWNIVKPZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.19, ALogP 2.87, HBA 1, HBD 1, PSA 27.63, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)cc1
InChIKey: SZXWHGDCUFXJLQ-HYARGMPZSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 3.74, HBA 4, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): Cn1c(N)c(C#N)c2c(c1=S)CSC(C)(C)C2
InChIKey: YOGCRYZUGXIUQY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 265.41, ALogP 2.78, HBA 5, HBD 1, PSA 54.74, QED 0.73
Compound (SMILES): COCCn1c(-c2ccco2)cs/c1=N\c1cccnc1.Cl
InChIKey: XXROOFMYDCASNL-NYDCQJDFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.37, ALogP 3.08, HBA 6, HBD 0, PSA 52.55, QED 0.73
Compound (SMILES): O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1
InChIKey: VTZLJDIDMPWOHR-XDHOZWIPSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.43, ALogP 2.52, HBA 7, HBD 2, PSA 142.21, QED 0.4
Compound (SMILES): O=C1CSC(N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)=N1
InChIKey: GVTVKGZECYOPEB-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 2.01, HBA 7, HBD 1, PSA 97.19, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)CCNC(=O)c2ccccc2Cl)ccc1O
InChIKey: UYOUHVMQTAGYJK-SRZZPIQSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  28960 nM (pChEMBL 4.538000106811523)
Descriptors: MW 375.81, ALogP 2.32, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): O=C1CCC/C(=N\NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)C1
InChIKey: AFNUIAWIKQJFOX-LTGZKZEYSA-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 464.34, ALogP 3.48, HBA 5, HBD 2, PSA 104.7, QED 0.66
Compound (SMILES): COC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12
InChIKey: RIBUJQOZSBIUDK-SRZZPIQSSA-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 353.35, ALogP 3.31, HBA 5, HBD 1, PSA 72.17, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2[nH]1
InChIKey: OQWAQMALOHTZJT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.81, ALogP 4.16, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(/C=N/N2CCCCC2)cc1
InChIKey: CZDNCJLXVGWFNB-RVDMUPIBSA-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 245.33, ALogP 2.46, HBA 3, HBD 1, PSA 44.7, QED 0.83
Compound (SMILES): Cc1c(/C=N/NC(=O)CNc2ccccc2)c2ccccn2c1C(=O)c1ccc(Cl)cc1
InChIKey: JSKCPMQETRCVHW-RWPZCVJISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.92, ALogP 4.69, HBA 5, HBD 2, PSA 74.97, QED 0.25
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1cccs1
InChIKey: RCHYOAJESHBWED-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 3.09, HBA 7, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): S=C(NCc1ccco1)N/N=C/c1ccccc1Cl
InChIKey: ONNCKCNGNXVFNJ-LZYBPNLTSA-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 293.78, ALogP 2.93, HBA 3, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N\Cc1ccco1
InChIKey: SBLWINPKUMOABV-ZDLGFXPLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.76, ALogP 3.75, HBA 5, HBD 1, PSA 63.55, QED 0.75
Compound (SMILES): C(=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)\c1ccco1
InChIKey: WEFLGGCTSIPQQU-XSFVSMFZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.43, ALogP 3.64, HBA 8, HBD 2, PSA 91.47, QED 0.51
Compound (SMILES): C=CCN1/C(=N\c2cccnc2)SCC1(O)c1ccc(C)cc1
InChIKey: WZTRFZMCHBAZNP-LVZFUZTISA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.44, ALogP 3.46, HBA 4, HBD 1, PSA 48.72, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C2(O)CS/C(=N\c3cccnc3)N2Cc2ccco2)c1
InChIKey: HVCZYYJRZFUQRZ-ATJXCDBQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.48, ALogP 3.77, HBA 7, HBD 1, PSA 80.32, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1C)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: RPEJFSUSPKOPJU-HZHRSRAPSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 4.46, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3[nH]c(-c4ccccc4)nc3c2)c1
InChIKey: QXYCWPYEUCWASO-CIAFOILYSA-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 358.36, ALogP 4.59, HBA 5, HBD 2, PSA 104.41, QED 0.32
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(C)nnc1C
InChIKey: UDCZCGWPYUIRIU-OVCLIPMQSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.32, ALogP 1.8, HBA 7, HBD 0, PSA 70.76, QED 0.79
Compound (SMILES): COc1ccccc1/C=C(/C#N)C(=O)O
InChIKey: MLSFNPJOOCGHKT-TWGQIWQCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.2, ALogP 1.69, HBA 3, HBD 1, PSA 70.32, QED 0.6
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1
InChIKey: ZDDOPTSVPDOBMJ-SDNWHVSQSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.46, ALogP 3.09, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-RIYZIHGNSA-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 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): Cc1ccc(/C=N/Nc2ccc(Cl)nn2)cc1
InChIKey: GXIHSGKGCQTHSJ-RIYZIHGNSA-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 246.7, ALogP 2.88, HBA 4, HBD 1, PSA 50.17, QED 0.67
Compound (SMILES): COCCn1c(-c2cccs2)cs/c1=N/c1cccnc1
InChIKey: LCXVNQKNCPIPMO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.44, ALogP 3.55, HBA 6, HBD 0, PSA 39.41, QED 0.72
Compound (SMILES): Cc1ccc(N/N=C/c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: AOLNBLUKJHZASN-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.76, ALogP 3.87, HBA 4, HBD 1, PSA 42.85, QED 0.69
Compound (SMILES): Cc1nnc(N/N=C/c2ccccn2)nc1O
InChIKey: VBSLAWZEMACWRT-WUXMJOGZSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.23, ALogP 0.73, HBA 7, HBD 2, PSA 96.18, QED 0.6
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)ccc1OCc1ccc(F)cc1
InChIKey: XIGPUWVJUIJLKO-WYMPLXKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.45, ALogP 3.37, HBA 8, HBD 1, PSA 120.88, QED 0.28
Compound (SMILES): C#CCSC1=C(C#N)C(c2cccs2)/C(=C(/O)OCC)C(C)=N1
InChIKey: ZZJJEPAJRUFUJM-VKAVYKQESA-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 344.46, ALogP 4.21, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
InChIKey: POOOIHVBIHTPOF-CZIZESTLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.93, HBA 4, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)c(OC)c1
InChIKey: KEWQTTXJFFTKFZ-OPEKNORGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.47, ALogP 4.62, HBA 7, HBD 2, PSA 84.84, QED 0.38
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2ccco2)s1
InChIKey: CFPHADXBYSDMLD-NTUHNPAUSA-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 290.37, ALogP 3.08, HBA 7, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2ccccc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIKey: HBKSRVAUKHJJIZ-CIAFOILYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.42, ALogP 3.91, HBA 7, HBD 1, PSA 94.58, QED 0.38
Compound (SMILES): COc1cccc2c(N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: MSEPLPKJKLRKFB-VXLYETTFSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.35, ALogP 3.41, HBA 6, HBD 3, PSA 86.97, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC(=O)C2C3CCCCC32C)cc(Br)c1O
InChIKey: CSTFGGJEJBVLQF-DJKKODMXSA-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 381.27, ALogP 3.44, HBA 4, HBD 2, PSA 70.92, QED 0.62
Compound (SMILES): CC(C)NC(=S)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: PHIMIJBJYDOSBV-RIYZIHGNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.37, ALogP 1.66, HBA 4, HBD 2, PSA 54.88, QED 0.5
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCC1)C2c1ccc(N(C)C)cc1
InChIKey: UGBQIZTYNRDNEE-HPNDGRJYSA-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 466.58, ALogP 4.69, HBA 7, HBD 1, PSA 88.43, QED 0.38
Compound (SMILES): CSc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2Br)cc1
InChIKey: JONNGVVALREZFR-OCKHKDLRSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.72, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: XZETUTBJMAFCGA-CIAFOILYSA-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 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): Cc1ccccc1CN1C(=O)CS/C1=N/N=C/c1ccco1
InChIKey: WCVDHARFGSOGSP-APBNWAIRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.38, ALogP 3.05, HBA 5, HBD 0, PSA 58.17, QED 0.64
Compound (SMILES): O=C(CSCc1ccccc1)N/N=C/c1ccccc1OCc1ccccc1
InChIKey: CLLNPIBGVXNLRQ-BUVRLJJBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 390.51, ALogP 4.65, HBA 4, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: UHXOXKHDVXSWTO-FLFQWRMESA-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 410.43, ALogP 3.58, HBA 8, HBD 0, PSA 88.47, QED 0.33
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2cccs2)nnn1-c1nonc1N
InChIKey: WPMHVUWYABRVPR-VIZOYTHASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.38, ALogP 1.01, HBA 10, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): COC(=O)Cn1cc(/C=N/NC(=O)COc2cccc3cccnc23)c2ccccc21
InChIKey: YMWPUFARMXBPQC-BRJLIKDPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.44, ALogP 2.89, HBA 7, HBD 1, PSA 94.81, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/O)c(N3CCCCC3)nc12
InChIKey: PGSNERQBACUBBO-MHWRWJLKSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 286.34, ALogP 1.8, HBA 6, HBD 1, PSA 70.2, QED 0.52
Compound (SMILES): CCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1
InChIKey: VWBIYKYJCUCGTO-VAWYXSNFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.45, ALogP 1.86, HBA 5, HBD 3, PSA 136.87, QED 0.27
Compound (SMILES): Cn1cccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: SOSMYCLKUZHNOA-GHRIWEEISA-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 269.35, ALogP 1.58, HBA 5, HBD 0, PSA 36.66, QED 0.79
Compound (SMILES): Cc1cccc(C#N)c1NC1=CC(=O)CC(C)(C)C1.Cl
InChIKey: ANBAEBRUCGLVJB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.33, ALogP 3.55, HBA 3, HBD 1, PSA 52.89, QED 0.88
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4)nn3c2=O)ccc1OC(C)=O
InChIKey: AYXOMBRFCODXCT-YBEGLDIGSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.41, ALogP 1.69, HBA 9, HBD 0, PSA 95.68, QED 0.38
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cnc2ccccc2c1
InChIKey: KMZAQYYKGMKDNY-FYJGNVAPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.38, ALogP 4.19, HBA 5, HBD 1, PSA 63.3, QED 0.57
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: DSAQNDOSKYFHMB-LZYBPNLTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.79, ALogP 3.32, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)c1
InChIKey: KXQDXRNUBJTRGR-WMDMUMDLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.34, ALogP 4.34, HBA 5, HBD 1, PSA 69.15, QED 0.37
Compound (SMILES): CC(=O)O.O=c1/c(=C\c2cccc(O)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIKey: IJTDKNGLCFAKAP-QMGGKDRNSA-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 396.47, ALogP 4.34, HBA 5, HBD 1, PSA 54.6, QED 0.49
Compound (SMILES): O=C(N/N=C\c1cccc(OC(=O)c2ccco2)c1)c1ccc2c(c1)OCO2
InChIKey: GNYOHTYZOUTCQW-NHDPSOOVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.34, ALogP 2.99, HBA 7, HBD 1, PSA 99.36, QED 0.32
Compound (SMILES): NC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)NCc1ccccc1
InChIKey: RGOHLVOWEAHVJV-UFFVCSGVSA-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 405.25, ALogP 2.15, HBA 4, HBD 3, PSA 105.81, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N/N=C\c2ccc(COc3ccc([N+](=O)[O-])cc3)o2)ccc1[N+](=O)[O-]
InChIKey: FXULTRIQXIHHPA-NHDPSOOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.37, ALogP 3.75, HBA 8, HBD 1, PSA 150.11, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=S)NCc2ccco2)cc(OC)c1OC
InChIKey: BBGXSCIKASXCPD-GIJQJNRQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.41, ALogP 2.3, HBA 6, HBD 2, PSA 77.25, QED 0.45
Compound (SMILES): C(=N\N1CCN(c2ccccc2)CC1)\c1cccs1
InChIKey: ITCIBPUXUFQHKN-SSZFMOIBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.39, ALogP 2.9, HBA 4, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): C/C(=N\O)c1ccc2c3c([nH]c2c1)CCCC3
InChIKey: CDSRKPKYKHCXSQ-CXUHLZMHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 228.29, ALogP 3.24, HBA 2, HBD 2, PSA 48.38, QED 0.44
Compound (SMILES): COc1ccc(/N=C/c2c(O)cc(C)oc2=O)cc1
InChIKey: GBZYSFGDZWJCST-OVCLIPMQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  85220 nM (pChEMBL 4.068999767303467)
Descriptors: MW 259.26, ALogP 2.41, HBA 5, HBD 1, PSA 72.03, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1O
InChIKey: KSQUHBQQIOVWTQ-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.46, ALogP 3.68, HBA 5, HBD 3, PSA 100.02, QED 0.51
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1cc(OC)ccc1OC
InChIKey: ANCXEDMYFAOHJU-MDZDMXLPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 2.09, HBA 6, HBD 1, PSA 80.58, QED 0.49
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C/C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: FLSWTLDSOZMTGJ-DTQOPSCESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 618.68, ALogP 3.5, HBA 12, HBD 1, PSA 149.44, QED 0.07