lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O
InChIKey: NPXLUVWKJDVGOG-CFXKOLAESA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.55, ALogP 4.73, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): CCCCCCC(=O)N/N=C/c1ccc(Br)cc1
InChIKey: JCDGTIMEMIHCRW-LFIBNONCSA-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 311.22, ALogP 3.87, HBA 2, HBD 1, PSA 41.46, QED 0.46
Compound (SMILES): CCN1C(=O)C(C)S/C1=N\S(=O)(=O)c1ccc(Cl)s1
InChIKey: FDOYTASPLREELF-BENRWUELSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.86, ALogP 2.43, HBA 5, HBD 0, PSA 66.81, QED 0.85
Compound (SMILES): COc1cc(C(=O)O/N=C2\C=CC(=O)C=C2C)cc(OC)c1OC
InChIKey: SCOWMESNGFMXFR-QGOAFFKASA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.32, ALogP 2.31, HBA 7, HBD 0, PSA 83.42, QED 0.47
Compound (SMILES): Cc1c(/C=N/O)c2ccccn2c1C=O
InChIKey: APXUOFDQASUNGH-WUXMJOGZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6231 nM (pChEMBL 5.210000038146973)
Descriptors: MW 202.21, ALogP 1.87, HBA 4, HBD 1, PSA 54.07, QED 0.35
Compound (SMILES): O=C(/N=C1\SC2CS(=O)(=O)CC2N1Cc1ccc(F)cc1)C1CC1
InChIKey: IOHMKOAQXSLQSY-VLGSPTGOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.46, ALogP 1.83, HBA 4, HBD 0, PSA 66.81, QED 0.81
Compound (SMILES): O=C(N/N=C/c1c(F)cccc1Cl)C1CC1
InChIKey: BLQYVHWXWKICAW-MKMNVTDBSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.66, ALogP 2.34, HBA 2, HBD 1, PSA 41.46, QED 0.64
Compound (SMILES): O=C(Cc1ccc(F)cc1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: GJGTYODYLMPEOY-GIJQJNRQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.29, ALogP 2.25, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: RXXNCEAUEXFOIA-BSYVCWPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.59, ALogP 5.59, HBA 7, HBD 1, PSA 68.12, QED 0.45
Compound (SMILES): Cc1cc(/C=N/NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccc(O)cc1
InChIKey: FXRRSOSLRNBGGC-VULFUBBASA-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 414.47, ALogP 3.88, HBA 6, HBD 2, PSA 88.74, QED 0.37
Compound (SMILES): CC(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1CC(C)C
InChIKey: ACDKXKHEWFJUSB-HEHNFIMWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.39, ALogP 1.93, HBA 6, HBD 0, PSA 92.52, QED 0.66
Compound (SMILES): O=C(N/N=C1/CC2C=CCC12)c1ccc(Br)o1
InChIKey: WRCBFCPBMKOYPQ-ZROIWOOFSA-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 295.14, ALogP 2.72, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C(F)(F)F)cc1)c1oc(C)nc1C
InChIKey: PABUSPRRAJSSJE-UKWGHVSLSA-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 326.27, ALogP 3.89, HBA 5, HBD 0, PSA 64.69, QED 0.49
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccccc1
InChIKey: JIRWZYSOPACPTB-WOJGMQOQSA-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 302.76, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): CC1CCCC(C)N1/N=C/c1cc(Br)cc(Br)c1O
InChIKey: HCKUBOUDEFJALS-CAOOACKPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.12, ALogP 4.51, HBA 3, HBD 1, PSA 35.83, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/C1CCCCC1
InChIKey: CICSLYOKWJUUTQ-LDADJPATSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.38, ALogP 3.64, HBA 4, HBD 1, PSA 50.41, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)cc1
InChIKey: CZVAJCFPUQJMHU-YBFXNURJSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.33, ALogP 2.31, HBA 4, HBD 2, PSA 79.79, QED 0.5
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccc(-c2ccc(Br)cc2)o1
InChIKey: NCUHKXSZCJDROI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.25, ALogP 2.49, HBA 5, HBD 1, PSA 67.07, QED 0.63
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CNc2cccc3ccccc23)cc1
InChIKey: RLSXMWDWAOZSEB-LPYMAVHISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.46, ALogP 4.12, HBA 4, HBD 2, PSA 53.49, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(C)c2)c2cccc3cccnc23)cc1
InChIKey: IARJWVVUJDQVIA-OGLMXYFKSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.57, ALogP 4.2, HBA 5, HBD 1, PSA 91.73, QED 0.32
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccnc2)cc(Br)c1OCC(N)=O
InChIKey: SSOXHJKRNIZWIP-ODCIPOBUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 421.25, ALogP 1.87, HBA 6, HBD 2, PSA 115.9, QED 0.5
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)N(c3ccc(F)cc3)C2=O)ccc1OCC(=O)O
InChIKey: PAHROBRUUHXZQS-DNYAEFPPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.49, ALogP 5.25, HBA 6, HBD 1, PSA 88.43, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(SC/C(O)=C(/C#N)C(C)=N)nc2c1
InChIKey: QLGZTHMSMCIUET-HHFDYIAXSA-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 302.36, ALogP 3.04, HBA 6, HBD 3, PSA 105.78, QED 0.34
Compound (SMILES): O=C(CC1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1
InChIKey: RCPVSLMJYLZQQW-RWEWTDSWSA-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 483.55, ALogP 4.05, HBA 5, HBD 1, PSA 95.91, QED 0.57
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1
InChIKey: NOQPGVNGJUHAKB-OEAKJJBVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.4, ALogP 3.06, HBA 4, HBD 2, PSA 70.92, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/n2c(C)nnc2S)o1
InChIKey: RUHHGXAQRMGPDN-BJMVGYQFSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 222.27, ALogP 1.66, HBA 6, HBD 1, PSA 56.21, QED 0.62
Compound (SMILES): O=C(CO/N=C/c1ccccc1OC(F)F)N1CCc2ccccc21
InChIKey: YUZAKUQGIPIQPH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.33, ALogP 3.23, HBA 4, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: NTTJMJLPFNIAMA-RQZCQDPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 3.32, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): CN(C)/C=C(\C=N\OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXJMTWDBKRIUPT-KTNWWYKBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.18, ALogP 5.89, HBA 4, HBD 1, PSA 53.93, QED 0.32
Compound (SMILES): CCOc1ccccc1/C=c1\sc2ncnn2c1=O
InChIKey: HUHWDCYINUZOJZ-XFFZJAGNSA-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 273.32, ALogP 1.1, HBA 6, HBD 0, PSA 56.49, QED 0.72
Compound (SMILES): O=C(N/N=C/c1ccccc1OCc1ccccc1)c1cccs1
InChIKey: MTVQBEPICZQNNY-DEDYPNTBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOC(=O)C(CC)/C(C)=N\NC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: YOGLKTXGYICQNZ-JJFYIABZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.31, ALogP 3.79, HBA 5, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): CC/N=C1\S/C(=C\c2sccc2C)C(=O)N1CC
InChIKey: CVEYKPVCEMYTOR-GSDNHOAWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.42, ALogP 3.37, HBA 4, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2sccc2C)c(=O)n1CC(=O)NCc1ccc(C)cc1
InChIKey: ALTILUMTBZMJFX-AEBOSEQSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.59, ALogP 2.08, HBA 7, HBD 1, PSA 77.4, QED 0.55
Compound (SMILES): CCCCN1C(=O)C(CC(=O)NCC)S/C1=N/c1ccccc1
InChIKey: LZQCVUXHBSXQFM-HTXNQAPBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.46, ALogP 2.94, HBA 4, HBD 1, PSA 61.77, QED 0.83
Compound (SMILES): COc1cc2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]c2cc1OC
InChIKey: PCVIXTLGBSTDNZ-KEBDBYFISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.34, ALogP 3.09, HBA 4, HBD 2, PSA 75.71, QED 0.55
Compound (SMILES): C/C(CCc1oc2ccc(Cl)cc2c1-c1ccc(C)o1)=N\O
InChIKey: QTDZSUZTZNHIEH-VXLYETTFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.77, ALogP 5.44, HBA 4, HBD 1, PSA 58.87, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)CCc2ccccc2)ccc1O
InChIKey: OWCTYKZHWXUBEE-LDADJPATSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.34, ALogP 2.48, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Fc1ccc(CO/N=C2\CCCc3nonc32)cc1
InChIKey: CDWIRMXWQBGHDX-RVDMUPIBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.26, ALogP 2.47, HBA 5, HBD 0, PSA 60.51, QED 0.8
Compound (SMILES): COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccn2)cc1OC
InChIKey: PSZXSPVGOUQJEO-BZZOAKBMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.42, ALogP 4.33, HBA 6, HBD 1, PSA 85.95, QED 0.54
Compound (SMILES): CC1=NC2(O)c3ccccc3C(=O)C2(O)/C1=C(\O)OCC(C)C
InChIKey: MNPKKIGNLYKCEL-FYWRMAATSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 317.34, ALogP 1.68, HBA 6, HBD 3, PSA 99.35, QED 0.74
Compound (SMILES): C(=N/n1c2ccccc2c2ccccc21)\c1ccccc1
InChIKey: NQAWGLIDDGDWFD-XSFVSMFZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.33, ALogP 4.68, HBA 2, HBD 0, PSA 17.29, QED 0.47
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1cccc(F)c1
InChIKey: QAZAJYMTDOZOAP-ROTLSHHCSA-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 407.4, ALogP 3.52, HBA 6, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): O=C(O)c1ccc(N/N=C2/CCCc3ccccc32)cc1.O=S(=O)(O)O
InChIKey: QSCLHTHYNGGLBH-JWJVXZKMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 3.54, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C2NC(=S)N=C(C)/C2=C(/O)OC)o1
InChIKey: HHOWOZRHIWZSDS-OBGWFSINSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 3.54, HBA 6, HBD 2, PSA 93.29, QED 0.47
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/C(O)C(O)C(O)C(O)CO
InChIKey: CNCONWWUTKSXTE-HAVNEIBRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.21, ALogP -1.09, HBA 8, HBD 6, PSA 151.84, QED 0.23
Compound (SMILES): CN1C(=O)CC(C(=O)O)S/C1=N/c1cc(Cl)c(O)c(Cl)c1
InChIKey: HSZYBHSAASJTTM-NTCAYCPXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 26902.65 nM (pChEMBL 4.570000171661377)
Descriptors: MW 349.2, ALogP 2.74, HBA 5, HBD 2, PSA 90.2, QED 0.86
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: RGULDAYTKBWPKZ-KGENOOAVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 2.93, HBA 5, HBD 1, PSA 91.98, QED 0.49
Compound (SMILES): Cc1ccc(/C=N\NC(=O)Cc2cccn2C)o1
InChIKey: YGSMHMFYLQNKQL-ZROIWOOFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 245.28, ALogP 1.62, HBA 4, HBD 1, PSA 59.53, QED 0.66
Compound (SMILES): O=S(=O)(/N=C/N1CCOCC1)c1ccc(Cl)cc1
InChIKey: PYFPTLFQYQDEGF-UKTHLTGXSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.76, ALogP 1.39, HBA 3, HBD 0, PSA 58.97, QED 0.62
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1
InChIKey: MHWBEAKNLVAWFJ-UFFVCSGVSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 322.37, ALogP 3.06, HBA 6, HBD 0, PSA 61.53, QED 0.65
Compound (SMILES): O=C(CC1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccccc1
InChIKey: PKJXWDSYNWYWFJ-VZCXRCSSSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 369.45, ALogP 2.64, HBA 5, HBD 2, PSA 82, QED 0.82
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCS(=O)(=O)c1ccccc1
InChIKey: DVEXFNWSWXWRRL-ACCUITESSA-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 336.37, ALogP 0.72, HBA 7, HBD 1, PSA 127.32, QED 0.44
Compound (SMILES): N#Cc1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: ALQADCUALFXDCR-MFKUBSTISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.42, ALogP 4.77, HBA 7, HBD 1, PSA 109.14, QED 0.28
Compound (SMILES): O/N=C1\CCCc2ccc(Cl)cc21
InChIKey: KNWZLQDFUWEVLX-ZRDIBKRKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 195.65, ALogP 2.85, HBA 2, HBD 1, PSA 32.59, QED 0.5
Compound (SMILES): CCc1ccccc1NC1=CC(=O)CC(C)(C)C1
InChIKey: OZONQMSEVPSFDX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 243.35, ALogP 3.93, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CC/C(=N\O)c1ccc(O)c(OC)c1
InChIKey: NUXKXNFSANJLNY-DHZHZOJOSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 195.22, ALogP 1.99, HBA 4, HBD 2, PSA 62.05, QED 0.44
Compound (SMILES): Cc1ccc2nc(C(Cl)(Cl)Cl)nc(N/N=C/c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: MRHJELMQAQKKDF-ZVBGSRNCSA-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 424.68, ALogP 5.12, HBA 6, HBD 1, PSA 93.31, QED 0.27
Compound (SMILES): Fc1ccc(N/N=C/c2ccncc2)c(F)c1
InChIKey: HDDPYCLFYGFXOV-LZYBPNLTSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 233.22, ALogP 2.81, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)cc1Cl
InChIKey: FIIJNZFFTSZHDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 439.9, ALogP 3.41, HBA 6, HBD 2, PSA 87.74, QED 0.55
Compound (SMILES): CC(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: LPIGONNKOPFDJB-RQZCQDPDSA-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.22, ALogP 3.33, HBA 3, HBD 1, PSA 46.39, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2ccccc2)c([N+](=O)[O-])c1
InChIKey: SKOAWUKHWUWCGT-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.31, ALogP 2.43, HBA 5, HBD 1, PSA 93.83, QED 0.5
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COc1ncnc2ccccc12
InChIKey: OPLXPPMAKQCRHU-JHSYHIFBSA-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 268.28, ALogP 2.38, HBA 6, HBD 2, PSA 102.88, QED 0.5
Compound (SMILES): O=C(N/N=C1/CC(c2ccccc2)Oc2ccccc21)C1CC1
InChIKey: QKAULQAJBNNKTI-SILNSSARSA-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 306.37, ALogP 3.44, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): O=C(Cn1cc(/C=N/NC(=O)c2ccccc2Br)c2ccccc21)Nc1ccc(F)cc1
InChIKey: IDHQIMWZNVIKKA-UVHMKAGCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 493.34, ALogP 4.95, HBA 4, HBD 2, PSA 75.49, QED 0.29
Compound (SMILES): O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: FFWFIOHYGYBJES-HNENSFHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.47, ALogP 2.51, HBA 6, HBD 0, PSA 109.95, QED 0.56
Compound (SMILES): CCSc1nncn1/N=C/c1ccc(OC)c(OC)c1
InChIKey: ABBXTWLLBXIBEJ-OVCLIPMQSA-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 292.36, ALogP 2.29, HBA 7, HBD 0, PSA 61.53, QED 0.6
Compound (SMILES): COc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)SC3CS(=O)(=O)CC32)cc1
InChIKey: QEVSHPPIKOTDGK-VZCXRCSSSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.39, ALogP 3.37, HBA 5, HBD 0, PSA 76.04, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1
InChIKey: MRUBXMPWMFKRKP-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.37, ALogP 1.53, HBA 4, HBD 3, PSA 99.66, QED 0.55
Compound (SMILES): C/C(=N\Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1
InChIKey: LIOFLKKQLHODQS-GZTJUZNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.3, ALogP 4.18, HBA 5, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): CCC/C(C)=N/NC(=O)c1ccccc1O
InChIKey: JVNPYFYZMKEHQZ-UKTHLTGXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.27, ALogP 2.3, HBA 3, HBD 2, PSA 61.69, QED 0.6
Compound (SMILES): Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2cccs2)c1
InChIKey: WQCJFWSDZOTDDT-GIJQJNRQSA-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 331.4, ALogP 1.7, HBA 5, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1c[nH]c2ccccc12
InChIKey: CXZKLLVVWKDDEM-FRKPEAEDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): O=S(=O)(N/N=C/c1ccc(OC2CSC2)cc1)c1ccccc1
InChIKey: YDLHBTGJVCSECF-LICLKQGHSA-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 348.45, ALogP 2.49, HBA 5, HBD 1, PSA 67.76, QED 0.64
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)c(C#N)n2c1CCC2
InChIKey: AKDZAYIELVVQEP-CXUHLZMHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.32, ALogP 1.7, HBA 5, HBD 0, PSA 70.62, QED 0.48
Compound (SMILES): CCC(CO)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1
InChIKey: WWVRENHXOWUYON-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.51, ALogP 2.64, HBA 6, HBD 2, PSA 103.78, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccccc1Cl
InChIKey: MVDMOGDXAHTQEU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.74, ALogP 3.03, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: NVZFOILAUZCVOD-WZKZSYECSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.61, ALogP 3.7, HBA 8, HBD 0, PSA 93.22, QED 0.33
Compound (SMILES): CC(C)(C)c1[nH]c2ccccc2c1/C=N/O
InChIKey: USGUHEGZFBASEU-RIYZIHGNSA-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 216.28, ALogP 3.27, HBA 2, HBD 2, PSA 48.38, QED 0.43
Compound (SMILES): Cc1ccc(-n2ncc(C#N)c2/N=C/N2CCOCC2)cc1
InChIKey: JTYCUTQDCSENAQ-LDADJPATSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 2.04, HBA 5, HBD 0, PSA 66.44, QED 0.64
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cccs2)n1
InChIKey: NNXAOQDZLXWJNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.34, ALogP 1.71, HBA 5, HBD 1, PSA 59.28, QED 0.67
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cn(C)c2ccccc12
InChIKey: IAFJIONNSJRNOW-RGVLZGJSSA-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 321.38, ALogP 3.02, HBA 4, HBD 1, PSA 55.62, QED 0.58
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Cl)cc1)c1sc(-c2ccccc2)nc1C
InChIKey: MMLVBVRAJQDIOM-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.86, ALogP 5.35, HBA 5, HBD 0, PSA 51.55, QED 0.35
Compound (SMILES): CC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LZUWGRSHFSSZJL-HPNDGRJYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(=O)Nc1ccc(/C=N/NC(=O)c2cc3ccccc3nc2C)cc1
InChIKey: KYTMWZINHYWMET-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.39, ALogP 3.27, HBA 4, HBD 2, PSA 83.45, QED 0.56
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C
InChIKey: SXTCIIFYJUGNSJ-SSZFMOIBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.24, ALogP 2.88, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1
InChIKey: XRVKUQKBKPCXDY-ZVHZXABRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.49, ALogP 2.03, HBA 11, HBD 2, PSA 149.58, QED 0.3
Compound (SMILES): C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)C2CC2)c1
InChIKey: HMVBUDJBZGUYAO-JAIQZWGSSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.37, ALogP 3.09, HBA 4, HBD 2, PSA 83.7, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)c3cncc(Br)c3)o2)cc1
InChIKey: JBZPKMIVMICUKG-FSJBWODESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.27, ALogP 4.04, HBA 6, HBD 1, PSA 93.79, QED 0.35
Compound (SMILES): O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1
InChIKey: REEDVDILIBSBBH-VIZOYTHASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.75, ALogP 3.23, HBA 5, HBD 1, PSA 58.37, QED 0.31