lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: DEBADWYQESTWRP-PXNMLYILSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 322.32, ALogP 1.87, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): CN(C)/C=N/c1sccc1C(N)=O
InChIKey: GLFMMHZPLYCXFA-BJMVGYQFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.26, ALogP 1.07, HBA 3, HBD 1, PSA 58.69, QED 0.58
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1c(O)oc2ccccc2c1=O
InChIKey: HMPSIQGBXHHRLL-UNOMPAQXSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 372.4, ALogP 2.51, HBA 6, HBD 2, PSA 108.97, QED 0.54
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(Br)cc2)c1/C=N/O
InChIKey: GVNDVVSIEJLWCX-RGVLZGJSSA-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 432.3, ALogP 4.38, HBA 7, HBD 1, PSA 76.71, QED 0.28
Compound (SMILES): COc1cccc(/N=C2\SC(C(=O)Nc3ccccc3F)CC(=O)N2C)c1
InChIKey: WGWDBMPSDCGWMQ-VZCXRCSSSA-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 387.44, ALogP 3.42, HBA 5, HBD 1, PSA 71, QED 0.87
Compound (SMILES): COc1cc(/C=N\NC(=O)CN2CCOCC2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: KELSSONNCZWWTD-QFEZKATASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 454.53, ALogP 2.11, HBA 7, HBD 2, PSA 101.49, QED 0.44
Compound (SMILES): C/C(=N\NC(=O)CC(C)C)c1ccc(Cl)c(Cl)c1
InChIKey: VLZZQFKECAOAPS-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.19, ALogP 3.88, HBA 2, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C/c2cccs2)C1=O
InChIKey: LITBGXNPIKNKFL-SYDZBCMKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.39, ALogP 3.36, HBA 4, HBD 0, PSA 32.67, QED 0.48
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1
InChIKey: QZDRCHHZDMRMSF-NTEUORMPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 359.27, ALogP 3.21, HBA 4, HBD 1, PSA 58.53, QED 0.67
Compound (SMILES): CC(C)/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: HOCZIUOPFFVKDY-AWNIVKPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 278.32, ALogP 0.02, HBA 8, HBD 1, PSA 86.21, QED 0.63
Compound (SMILES): Cc1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1C
InChIKey: WDKGBNLQMAVIFI-GYHWCHFESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.53, ALogP 3.61, HBA 4, HBD 1, PSA 61.77, QED 0.84
Compound (SMILES): C/C(=N\N=c1/scc(C)n1Cc1ccco1)c1cccc([N+](=O)[O-])c1
InChIKey: OOOAOSOQBGACQF-WOZMVSLESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.41, ALogP 3.73, HBA 7, HBD 0, PSA 85.93, QED 0.4
Compound (SMILES): C/C(=N\c1ccc2c(c1)nc(CO)n2C)C1=C(O)CC(C)(C)CC1=O
InChIKey: WPGAIHZDWZWZSJ-RGVLZGJSSA-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 341.41, ALogP 3.36, HBA 6, HBD 2, PSA 87.71, QED 0.84
Compound (SMILES): COC(=O)c1noc(C)c1/C(C)=N/OC(=O)Nc1ccccc1
InChIKey: MSCRVDPRAFHJCO-RQZCQDPDSA-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 317.3, ALogP 2.74, HBA 7, HBD 1, PSA 103.02, QED 0.4
Compound (SMILES): CN(C)/C=N/c1nonc1-c1ccc(Cl)cc1
InChIKey: DTPJXYQLMITKRQ-NTUHNPAUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.69, ALogP 2.61, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: BWSHIEVUEFRRLO-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.3, ALogP 3.8, HBA 7, HBD 1, PSA 61.53, QED 0.49
Compound (SMILES): C/C(=N\N=C\c1ccccc1F)c1nnn(-c2nonc2N)c1C
InChIKey: CKZDGUMGSDYQEN-ZEELXFFVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.31, ALogP 1.52, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccc(O)cc2)c([N+](=O)[O-])c1
InChIKey: AAAYSHMCBYUFIR-MFOYZWKCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.31, ALogP 2.14, HBA 6, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): CC(=O)Oc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: XERZTOFMLGWVAB-LICLKQGHSA-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 343.36, ALogP 1.68, HBA 6, HBD 1, PSA 97.19, QED 0.4
Compound (SMILES): CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: HSMGITRHXJJYLU-VKAVYKQESA-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 387.48, ALogP 1.57, HBA 6, HBD 1, PSA 82.86, QED 0.45
Compound (SMILES): Cc1cccc(/C=N\N=C\c2cccc(C)c2)c1
InChIKey: WHDOTVYJQXLOJU-MJZABRMRSA-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 236.32, ALogP 3.76, HBA 2, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(S)nnc2-c2[nH]nc3c2CCC3)cc1OC
InChIKey: LUKXAZWIBNZGCK-GIJQJNRQSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.44, ALogP 2.35, HBA 8, HBD 2, PSA 90.21, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: JLOLVTKSELPHBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.37, ALogP 2.75, HBA 3, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C/c2cc(Br)ccc2O)cc1
InChIKey: UQIFDGMMZHNEBU-CXUHLZMHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54653 nM (pChEMBL 4.26200008392334)
Descriptors: MW 354.23, ALogP 3.27, HBA 3, HBD 1, PSA 66.73, QED 0.86
Compound (SMILES): C/C(=N\Nc1ccc(Cl)cc1)c1c(O)cc(C)oc1=O
InChIKey: WKYGCFVLANBGFR-CXUHLZMHSA-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 292.72, ALogP 3.14, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C(\C)Nc2ccc(NC(C)=O)cc2)cc1
InChIKey: RYFNHIWVWLQEHP-OUKQBFOZSA-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 324.38, ALogP 3.85, HBA 4, HBD 2, PSA 67.43, QED 0.63
Compound (SMILES): COCC(=O)N/N=C(\C)CC(=O)NCc1ccco1
InChIKey: CLNGHATXEDDRFZ-NTEUORMPSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.29, ALogP 0.42, HBA 5, HBD 2, PSA 92.93, QED 0.55
Compound (SMILES): O=C(CSCc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccnc1
InChIKey: ZDVHIAYYBDHHHZ-RQZCQDPDSA-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 330.37, ALogP 2.37, HBA 6, HBD 1, PSA 97.49, QED 0.48
Compound (SMILES): Cc1ccccc1/C=N/NC(=O)c1cccnc1
InChIKey: UPVOAIFHOIEBDQ-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): C/C(=N\O)C1/C(=N/O)CC2C1C2(C)C
InChIKey: HZNCCVUDDGMZDN-ZVKMSOOESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 196.25, ALogP 1.96, HBA 4, HBD 2, PSA 65.18, QED 0.38
Compound (SMILES): Cc1ccc(/C(O)=C/C=N/c2ccccn2)cc1
InChIKey: RIMSZFLGKGNZGP-IVYHHUKSSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 238.29, ALogP 3.69, HBA 3, HBD 1, PSA 45.48, QED 0.65
Compound (SMILES): CC(=O)N(C(C)=O)c1nc(-c2ccccc2)cn1/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: RLDQNNRMJDRLSZ-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 391.39, ALogP 3.24, HBA 7, HBD 0, PSA 110.7, QED 0.38
Compound (SMILES): Cc1ccc(C)c2c1s/c(=N\C(=O)CN1C(=O)CCC1=O)n2C
InChIKey: DYILFBSXGUAUPJ-MSUUIHNZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.4, ALogP 1.43, HBA 5, HBD 0, PSA 71.74, QED 0.78
Compound (SMILES): CN1C(=O)CS/C1=N\NC(=O)COc1cccc2cccnc12
InChIKey: PHGFKSILYXJBKD-SDXDJHTJSA-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 330.37, ALogP 1.21, HBA 6, HBD 1, PSA 83.89, QED 0.85
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccco1)=C\c1ccco1
InChIKey: UFYUATBSPRZJLR-BPNXTJCCSA-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 300.34, ALogP 3.36, HBA 7, HBD 1, PSA 69.35, QED 0.59
Compound (SMILES): CN(C)c1ccc(/C=[N+](\[O-])C(C)(C)/C=N/O)cc1
InChIKey: GLDMRVFEDDVXQB-YLRSKPPNSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 249.31, ALogP 1.92, HBA 4, HBD 1, PSA 61.9, QED 0.29
Compound (SMILES): O=C1OC2(CCCCC2)OC(O)=C1/C=N/c1nc2ccccc2s1
InChIKey: JEBRTIRDPCMMDX-VCHYOVAHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.39, ALogP 4, HBA 7, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccc(F)cc2)c1
InChIKey: BJKBVQDMNKXXDW-BRJLIKDPSA-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 472.32, ALogP 4.04, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccn1
InChIKey: XISFMIOZQHQMNS-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 3.03, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1
InChIKey: RAJKIANAHBUIFA-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.37, ALogP 2.34, HBA 5, HBD 2, PSA 79.79, QED 0.49
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: MLZMREQRVKTVMZ-ZMOGYAJESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.48, ALogP 4.34, HBA 4, HBD 2, PSA 78.76, QED 0.47
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2cn(Cc3cccc(F)c3)c3ccccc23)cc1
InChIKey: VPIQWJZXLZMRDN-LGJNPRDNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.43, ALogP 4.17, HBA 4, HBD 2, PSA 72.41, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/NC(=O)CCn1nc(C)c([N+](=O)[O-])c1C
InChIKey: ISUUPMPDFRKWSJ-LZYBPNLTSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 347.38, ALogP 1.3, HBA 8, HBD 1, PSA 120.24, QED 0.48
Compound (SMILES): COc1ccc(/C=N/n2cnnc2)cc1Br
InChIKey: YZWJWILMGFILEF-LHHJGKSTSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.11, ALogP 1.93, HBA 5, HBD 0, PSA 52.3, QED 0.81
Compound (SMILES): C=CCNC(=O)CC(=O)N/N=C/c1ccc(F)cc1
InChIKey: RSSGAXZDQPTCFM-CXUHLZMHSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 263.27, ALogP 0.97, HBA 3, HBD 2, PSA 70.56, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2nncn2/N=C/c2ccccc2F)n1
InChIKey: LHQLFMBOTVKPKP-CAOOACKPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 284.3, ALogP 2.1, HBA 6, HBD 0, PSA 60.89, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: IYQVXHVSGYZERS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.43, ALogP 2.64, HBA 8, HBD 0, PSA 95.67, QED 0.46
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c1
InChIKey: DCFXOUUTEMVCFV-UFWORHAWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.36, ALogP 2.21, HBA 9, HBD 1, PSA 134.02, QED 0.35
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)OCC2=O)cc1
InChIKey: CJTFCZBCIDELGD-RIYZIHGNSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 247.25, ALogP 2.16, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1
InChIKey: YUUWDDWQXRHZAS-FYJGNVAPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 375.47, ALogP 2.34, HBA 6, HBD 1, PSA 80.23, QED 0.45
Compound (SMILES): CCO/C(O)=C/c1nc2ccccc2sc1=O
InChIKey: DBBBOOUCKWUTLA-YRNVUSSQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.29, ALogP 2.55, HBA 5, HBD 1, PSA 59.42, QED 0.85
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ITYNSFMQKBUWQQ-ZHACJKMWSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 298.3, ALogP 3.41, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccccn2)c([N+](=O)[O-])c1
InChIKey: GZGNWNGPWCVTKI-OVCLIPMQSA-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 321.32, ALogP 1.08, HBA 7, HBD 2, PSA 140.58, QED 0.48
Compound (SMILES): N#CCC(=O)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12
InChIKey: IJGZTXQAPIUKLR-ZMOGYAJESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 422.28, ALogP 4.55, HBA 4, HBD 1, PSA 74.48, QED 0.47
Compound (SMILES): Cc1nc(N/N=C/c2ccc(O)cc2)c2cnn(-c3ccccc3)c2n1
InChIKey: PFBLAESCUOSMCU-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.38, ALogP 3.28, HBA 7, HBD 2, PSA 88.22, QED 0.44
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: LZMROFSRZSBXSW-LSCVHKIXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.32, ALogP 1.9, HBA 7, HBD 2, PSA 123.29, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)CCc2ccccc2)c1
InChIKey: JEDITGKOELFWHS-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.34, ALogP 2.78, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): C/N=c1/scc(-c2ccc(Br)cc2)n1C
InChIKey: XRLCNXLCPVYFRA-ACCUITESSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.19, ALogP 3.05, HBA 3, HBD 0, PSA 17.29, QED 0.77
Compound (SMILES): COc1cc(/C=N/NC(N)=O)cc(Br)c1OCc1ccc(C)cc1
InChIKey: PORFRVQAZBXIAE-AWQFTUOYSA-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 392.25, ALogP 3.35, HBA 4, HBD 2, PSA 85.94, QED 0.58
Compound (SMILES): C/C(=N\O)c1c(C)c2ccccc2n1C
InChIKey: RVJWJNCNOGIBSO-UKTHLTGXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 202.26, ALogP 2.68, HBA 3, HBD 1, PSA 37.52, QED 0.43
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N/N=C/c1ccco1
InChIKey: CRXKSJSVOFNNRN-WYMPLXKRSA-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 472.36, ALogP 5.08, HBA 7, HBD 1, PSA 85.31, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC
InChIKey: SZYCISQIUDNQNP-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.6, ALogP 3.73, HBA 7, HBD 1, PSA 97.3, QED 0.37
Compound (SMILES): CCC(C)NC(=O)CO/N=C/c1ccccc1OC(F)F
InChIKey: PTGITAOUFHSFGK-CAOOACKPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.31, ALogP 2.55, HBA 4, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): C/N=C/c1c(NC)nc2c(C)cccn2c1=O
InChIKey: MQSASOKDPIMRFE-NTUHNPAUSA-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 230.27, ALogP 1.09, HBA 5, HBD 1, PSA 58.76, QED 0.79
Compound (SMILES): CC(C)=CCCC1=CCC(/C=N/NC(N)=O)C(C)C1
InChIKey: BRIABSSIEDQPDE-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.38, ALogP 3.36, HBA 2, HBD 2, PSA 67.48, QED 0.45
Compound (SMILES): O=S(=O)(/N=C(\c1ccccc1F)N1CCCCC1)c1ccccc1
InChIKey: XUCBGMOXORQDNY-CZIZESTLSA-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 346.43, ALogP 3.45, HBA 2, HBD 0, PSA 49.74, QED 0.63
Compound (SMILES): CC/C(=N\CCc1ccccc1)C1=C(O)CCC1=O
InChIKey: ILFWAAARCZHZTP-GHRIWEEISA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.33, ALogP 3.26, HBA 3, HBD 1, PSA 49.66, QED 0.82
Compound (SMILES): Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)s1
InChIKey: WDLAOEFBNHMFGM-QGOAFFKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.44, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: JNFDGNHYPNTPHK-ZMOGYAJESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.54, ALogP 3.95, HBA 9, HBD 1, PSA 112.46, QED 0.4
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC
InChIKey: TZZHTNLTUVYDIQ-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 514.35, ALogP 2.52, HBA 8, HBD 1, PSA 123.6, QED 0.25
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(/N=C/c2ccccc2)CC1)N1CCCCC1
InChIKey: JUNICJLKXSNGQW-HAVVHWLPSA-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 413.55, ALogP 2.41, HBA 6, HBD 0, PSA 69.11, QED 0.7
Compound (SMILES): CCCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIKey: ZZQFOZAQJLSISE-BSYVCWPDSA-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 399.49, ALogP 4.86, HBA 6, HBD 1, PSA 77.35, QED 0.52
Compound (SMILES): COc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)c(OC)c1
InChIKey: OSEMTBZFAUSVMB-ORIPQNMZSA-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 492.65, ALogP 4.8, HBA 7, HBD 0, PSA 59.42, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1
InChIKey: FCJYLVGFQLVFCN-BZZOAKBMSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.54, ALogP 3.17, HBA 6, HBD 1, PSA 88.07, QED 0.67
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(=S)NC1/C=C/c1ccccc1
InChIKey: IATQJZNRBLYPMM-WHCIUJLISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.4, ALogP 3.22, HBA 3, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccco1
InChIKey: CTISXDRMQSFRDX-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.78, ALogP 3.11, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/Cc3ccncc3)c2O)cc1
InChIKey: LXHPKSMNGBUFMR-UDWIEESQSA-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 306.37, ALogP 3.21, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2c[nH]c3ccccc23)c([N+](=O)[O-])c1
InChIKey: DSBPRQYPHHLMMI-KEBDBYFISA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 352.35, ALogP 2.91, HBA 5, HBD 2, PSA 109.62, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3ccncc3)CC2)cc1
InChIKey: BJJBACNDZKXSME-KGENOOAVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.48, ALogP 1.94, HBA 5, HBD 1, PSA 91.73, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\O)c1
InChIKey: YYNGPRBCUDFNJB-ZZEZOPTASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.34, ALogP 2.99, HBA 6, HBD 2, PSA 93.29, QED 0.56
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C(\C)N(C)C
InChIKey: WZCMVJLPLZEZLZ-GZTJUZNOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.36, ALogP 3.26, HBA 3, HBD 1, PSA 57.69, QED 0.54
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: HIFOLSOHPFEXTP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.39, ALogP 2.74, HBA 7, HBD 1, PSA 90.93, QED 0.49
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccc(NC(C)=O)cc2)cc1Br
InChIKey: GTLDIQWWVMOGAB-KEBDBYFISA-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 420.26, ALogP 3.19, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): COc1ccc(-n2c(C)cc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2C)cc1
InChIKey: QOFVCXMGCDEXQF-YZSQISJMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 2.41, HBA 11, HBD 1, PSA 102.16, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)c1
InChIKey: XDLJZPARHSTEPU-OEAKJJBVSA-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 359.39, ALogP 3.37, HBA 5, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): COc1cccc(C2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1OC
InChIKey: TYLBLBGMZPBSTH-JLPGSUDCSA-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 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1cccc2ccccc12
InChIKey: OAKCXVCPYVGGCC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.34, ALogP 2.92, HBA 4, HBD 2, PSA 66.47, QED 0.53
Compound (SMILES): C=CC/N=C(\CCC)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: WWJSERZURYPSNT-CAPFRKAQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.4, ALogP 4.37, HBA 3, HBD 1, PSA 49.66, QED 0.63
Compound (SMILES): CCNC(=O)CC1S/C(=N\c2cccc3ccccc23)N(C)C1=O
InChIKey: RANGYJHIQOHXNI-ZZEZOPTASA-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 341.44, ALogP 2.93, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): Cc1cc(/C=N\NC(=O)CC(=O)NC2CCCCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: USOSDEGBKLUUKI-OYKKKHCWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.94, ALogP 4.04, HBA 4, HBD 2, PSA 75.49, QED 0.42