lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCC1)c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1
InChIKey: XMNAJLCHAUBHKU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 460.58, ALogP 5.58, HBA 5, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): N#Cc1ccc(COc2ccc(CCO)cc2-n2nc3ccccc3n2)cc1
InChIKey: IXWIWOMPJRKDHC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 3.41, HBA 6, HBD 1, PSA 83.96, QED 0.56
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)Nc3ccc(F)cc3Br)cc2c1
InChIKey: LVAULVAHYWWAQO-UHFFFAOYSA-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 361.21, ALogP 4.94, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)cc1OC
InChIKey: HZVUZKPJBLNIDJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 4.87, HBA 5, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): COc1ccc(CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1F
InChIKey: OXSIXPCNXQNEOR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.54, ALogP 3.56, HBA 7, HBD 0, PSA 56.59, QED 0.39
Compound (SMILES): Cc1cccc(OCCN2C(=O)C(=O)c3cccc(C)c32)c1
InChIKey: UXUMLOYFZFRAIU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.34, ALogP 2.91, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CCC(C)NC(=O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: CBOXLKKLLIYTIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.43, ALogP 2.79, HBA 3, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): CN(C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1F)C1CCOCC1
InChIKey: GIUNGCVOUGHIRG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 381.42, ALogP 1.29, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)N1CC1CCCO1.F[B-](F)(F)F
InChIKey: MXZIBCLJLZKLCH-UHFFFAOYSA-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 353.51, ALogP 4.41, HBA 3, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): Cc1nc(O)nc(O)c1NC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: SGZZQVYHLYLKEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.44, ALogP 2.87, HBA 8, HBD 4, PSA 136.91, QED 0.37
Compound (SMILES): C=CCOc1c(Cl)cc(CNc2ccc3[nH]c(O)nc3c2)cc1OC
InChIKey: MODVAHYVWAMINN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.81, ALogP 4.11, HBA 5, HBD 3, PSA 79.4, QED 0.55
Compound (SMILES): COc1cc(CC(=O)Nc2ccccc2N2CCOCC2)cc(OC)c1OC
InChIKey: AGEOHDGSVUIMIS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.45, ALogP 2.73, HBA 6, HBD 1, PSA 69.26, QED 0.79
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)N1CCCCC1
InChIKey: IWEGLPXBHQWOOO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.57, ALogP 2.87, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): CCCNC(=O)CSc1nc(O)c2c[nH]nc2n1
InChIKey: ZTFNBUUBOVFKKM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.31, ALogP 0.68, HBA 6, HBD 3, PSA 103.79, QED 0.54
Compound (SMILES): C=C(C)CSc1nc2nc(C)cc(C)n2n1
InChIKey: JDMBHPCOOUYNOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 234.33, ALogP 2.41, HBA 5, HBD 0, PSA 43.08, QED 0.6
Compound (SMILES): CCSc1nc(O)c2c(n1)N=C(C)/C(=C(/O)OC(C)C)C2c1ccccc1
InChIKey: GCTAIVHFYUHIFZ-XMHGGMMESA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 385.49, ALogP 4.73, HBA 7, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): COCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1
InChIKey: HZCHKJSROOTQJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.71, ALogP 2.66, HBA 4, HBD 2, PSA 68.82, QED 0.87
Compound (SMILES): O=C(NC(=S)NN1CCCCC1c1cccnc1)c1ccc(Cl)cc1Cl
InChIKey: BEINFGBHDAIZHG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 409.34, ALogP 4.13, HBA 4, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCOCCCN/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ICLZPGFGEAPWTB-SDNWHVSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 331.37, ALogP 1.17, HBA 5, HBD 2, PSA 87.74, QED 0.42
Compound (SMILES): CCNC(=O)Oc1ccc(-c2csnn2)cc1
InChIKey: VSHNRASUUBQGMG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 249.29, ALogP 2.31, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)S(=O)(=O)c3ccccc3F)cc2c1
InChIKey: CRAQPYNTLOQONE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.5, ALogP 3.46, HBA 6, HBD 1, PSA 88.96, QED 0.6
Compound (SMILES): Cc1c(N=C(NS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MXSHOOXRVOSGIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.98, ALogP 4.19, HBA 6, HBD 1, PSA 85.46, QED 0.34
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)NC(c1ccccc1)c1ccccc1
InChIKey: BCMYMRRKOJZLCJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.54, ALogP 5.34, HBA 3, HBD 2, PSA 57.78, QED 0.31
Compound (SMILES): CSc1nc2ncc3c(n2n1)CC(C)(C)CC3=O
InChIKey: FLTKCPOMOPHZBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.34, ALogP 2, HBA 6, HBD 0, PSA 60.15, QED 0.74
Compound (SMILES): O=C(CCC1CCCCC1)NCCN1C2=NC[C@@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1
InChIKey: MYHQHPUWOWUUQI-KAYWLYCHSA-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 488.68, ALogP 4.38, HBA 5, HBD 2, PSA 68.17, QED 0.52
Compound (SMILES): CCN1CCN(C(=O)C(NS(=O)(=O)c2ccc3nc(C)sc3c2)C(C)C)CC1
InChIKey: LPAFOBLGJSMLCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 424.59, ALogP 2.07, HBA 6, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): Cc1cccc(C(P(=O)(c2ccccc2)c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)n1
InChIKey: XNKQCJMDVZJRHL-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 507.51, ALogP 6.42, HBA 3, HBD 0, PSA 47.03, QED 0.24
Compound (SMILES): Cc1nn(CC(=O)Nc2ccc(C#N)cc2)c(C)c1[N+](=O)[O-]
InChIKey: BYSUQZMRHNYJHP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.29, ALogP 1.92, HBA 6, HBD 1, PSA 113.85, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: DNJMPLYTQJTDTK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.5, ALogP 5.24, HBA 6, HBD 1, PSA 81.01, QED 0.37
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIKey: QHJLQUYVLBPHDR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 423.33, ALogP 2.67, HBA 4, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): COCCN(Cc1ccccc1)C(S)=Nc1ccc(Cl)cc1
InChIKey: ZEHIQPPQGCBJLA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 30275 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.87, ALogP 4.41, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIKey: LLNMRJMYXWJDGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 2.16, HBA 6, HBD 1, PSA 80.54, QED 0.77
Compound (SMILES): Cc1ccccc1NC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIKey: MDJIHKQIBYSRJG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.48, ALogP 4.51, HBA 5, HBD 2, PSA 91.22, QED 0.63
Compound (SMILES): O=P(C(=NCCO)NO)(N1CCOCC1)N1CCOCC1
InChIKey: ICYMGKZWCWNVHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 322.3, ALogP -0.83, HBA 6, HBD 3, PSA 106.86, QED 0.26
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NC2CCCCC2)c(C)o1
InChIKey: YMLUAWLZRZKKMM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.34, ALogP 2.5, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CCOC(=O)CNc1[nH]cnc2ncnc1-2
InChIKey: FRWPZDCYVQSDRP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.22, ALogP 0.28, HBA 6, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)NC1CCCCCC1
InChIKey: HLZQEYPUHRWEAB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.46, ALogP 2.75, HBA 4, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): CCC1NC(SC)=NC(C)=C1C(=O)c1ccccc1.I
InChIKey: URUWZUPRKGVAFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.39, ALogP 3.24, HBA 4, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2noc(-c3ccccc3O)n2)cc(OC)c1OC
InChIKey: LHRJHMDQIQUMPG-CMDGGOBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 354.36, ALogP 3.64, HBA 7, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): Cc1cccc(OCCCC(=O)NC2CCCCC2)c1
InChIKey: UEXZKOUOHJDKCH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.39, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): O=C(c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)N1CCCCC1
InChIKey: ZUARTDLNGPNTKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 437.36, ALogP 3.55, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCNC(=O)CC1C(=O)N(C)C(=S)N1NC(=O)c1ccc(Cl)cc1
InChIKey: NICWIFFDVCKZGG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.85, ALogP 0.94, HBA 4, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2F)cc1
InChIKey: ZFHZUONOFFDLDV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.39, ALogP 2.14, HBA 4, HBD 2, PSA 84.5, QED 0.83
Compound (SMILES): CCN(CC)C(=O)CSc1ncnc2c(-c3cccs3)nsc12
InChIKey: CJWPVUGGJZFAAF-UHFFFAOYSA-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 364.52, ALogP 3.78, HBA 7, HBD 0, PSA 58.98, QED 0.49
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1
InChIKey: IJJOUZJMMSLNEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.4, ALogP 4.4, HBA 1, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)CSCC(=O)O
InChIKey: QZLMIUVUIJWPFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.54, ALogP 4.26, HBA 6, HBD 2, PSA 92.7, QED 0.65
Compound (SMILES): COCCCNc1nc2nonc2nc1N1C[C@H]2CC[C@H]1C2
InChIKey: YMCYFTCDBJCUJW-UWVGGRQHSA-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 304.35, ALogP 1.45, HBA 8, HBD 1, PSA 89.2, QED 0.8
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2S(=O)(=O)c2ccccc2)c1OC
InChIKey: BZZMCZLAOZCLLC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.51, ALogP 4.24, HBA 5, HBD 0, PSA 68.2, QED 0.6
Compound (SMILES): CC(=O)Nc1c([N+](=O)[O-])cc(C)c(Cl)c1[N+](=O)[O-]
InChIKey: DDNKKCISQGVVSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.63, ALogP 2.42, HBA 5, HBD 1, PSA 115.38, QED 0.67
Compound (SMILES): C=CC(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: YMCKZZRYBAGYJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.9, ALogP 2.8, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)ccc1OCC(N)=O
InChIKey: NFLGHYKMFXKCOZ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 418.41, ALogP 1.56, HBA 8, HBD 3, PSA 162.16, QED 0.54
Compound (SMILES): COc1ccccc1OCCNC(=O)C1CCN(C(C)=O)CC1
InChIKey: WPUYVERXGNWQRI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.39, ALogP 1.45, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COc1ccc(Cc2nnc(Nc3ccccc3)s2)cc1Br
InChIKey: QENOTYYZSDMQNZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.28, ALogP 4.64, HBA 5, HBD 1, PSA 47.04, QED 0.7
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSc3nccc(C)n3)n2)cc1
InChIKey: MDKSDVPAUWACQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.43, ALogP 2.6, HBA 9, HBD 2, PSA 111.73, QED 0.51
Compound (SMILES): Cc1nc2ccccc2nc1SCC(=O)N1CCC(C)CC1
InChIKey: HVIVNCUXWMPBIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.44, ALogP 3.29, HBA 4, HBD 0, PSA 46.09, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CCCC2)cc1
InChIKey: AYMYBVLHBKEGED-ONNFQVAWSA-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 371.82, ALogP 4.5, HBA 4, HBD 1, PSA 75.48, QED 0.48
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccccc1
InChIKey: KYAVHXQIMAJQHM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.6, ALogP 4.54, HBA 5, HBD 2, PSA 63.13, QED 0.37
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: MCBWVKXJUQROEW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.41, ALogP 1.7, HBA 8, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1
InChIKey: ZEZVXDDHYXHEGD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 4.31, HBA 8, HBD 1, PSA 95.32, QED 0.4
Compound (SMILES): Cc1cccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc12
InChIKey: VLKQXFFNKIHBKB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.35, ALogP 4.38, HBA 3, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): c1ccc2oc(-c3n[nH]cc3CN3CCSCC3)cc2c1
InChIKey: ZNQNKTVVGUJYMP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.4, ALogP 3.37, HBA 4, HBD 1, PSA 45.06, QED 0.81
Compound (SMILES): O=C(O)CC/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2s1
InChIKey: HFDVVICQOQGXDJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.4, ALogP 4.43, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)OC(C)(C)C
InChIKey: HDENPJOMHSTYJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.6, ALogP 4.63, HBA 9, HBD 0, PSA 69.9, QED 0.41
Compound (SMILES): Cn1c(O)c(N=NC(S)=Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: AHYFIPCUISVDBK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 477.54, ALogP 3.75, HBA 7, HBD 2, PSA 108.85, QED 0.26
Compound (SMILES): CN(CCNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)Cc1ccccc1
InChIKey: VQHVMYSNCMRMCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 405.52, ALogP 1.06, HBA 5, HBD 2, PSA 98.4, QED 0.68
Compound (SMILES): CCCNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NKMAMDZQPNAGSU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.38, ALogP 2.2, HBA 4, HBD 1, PSA 80.31, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)c1
InChIKey: AOTXGXKVBAGMOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.39, ALogP 2.78, HBA 9, HBD 1, PSA 112.51, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)CSc2nccn2-c2ccccc2)cc1
InChIKey: BVTQVXKWNPSFEE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.41, ALogP 4.16, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): N#CC(c1ccc(Cl)cc1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1
InChIKey: TVFXRJMEJSHIOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 416.23, ALogP 4.51, HBA 4, HBD 0, PSA 49.15, QED 0.74
Compound (SMILES): Brc1ccc(OCCOc2cccc3cccnc23)cc1
InChIKey: KEPHFKKHUVFTPQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.21, ALogP 4.46, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)C(C)C)n(-c2nc3ccccc3s2)n1
InChIKey: LVCWFMJZUQZIHT-UHFFFAOYSA-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 300.39, ALogP 3.38, HBA 5, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1ccc(CC(C(=N)NO)C(=O)Nc2ccc(F)cc2)cc1
InChIKey: UAXQKPDVMDGWGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.35, ALogP 2.89, HBA 3, HBD 4, PSA 85.21, QED 0.39
Compound (SMILES): CCN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1nc(O)c2cc(OC)c(OC)cc2n1
InChIKey: YWQPQVLPJJGGCN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.58, ALogP 1.18, HBA 9, HBD 3, PSA 156.97, QED 0.35
Compound (SMILES): Cc1cc(C)c(C#N)c(=N)o1
InChIKey: AWQLIMXWHWWNKQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 148.16, ALogP 1.25, HBA 3, HBD 1, PSA 60.78, QED 0.6
Compound (SMILES): Brc1ccc(CN2CCN(c3ccccn3)CC2)s1
InChIKey: YBLRRRKATMWSKQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.27, ALogP 3.23, HBA 4, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CCCCCCn1c(NCC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: IFESUGFLSYKWDM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 1.44, HBA 6, HBD 2, PSA 84.71, QED 0.76
Compound (SMILES): CC1CCCCN1C(=O)c1ccccc1NC(=O)c1ccco1
InChIKey: FHCLWUVUPLMYKC-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 3.55, HBA 3, HBD 1, PSA 62.55, QED 0.94
Compound (SMILES): Cn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nccs1
InChIKey: IASMHULRBQMJIC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.44, ALogP 4.74, HBA 8, HBD 1, PSA 72.7, QED 0.49
Compound (SMILES): CCN(CC)CCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: IXEYRYUCJWAXFR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.41, ALogP 2.19, HBA 5, HBD 1, PSA 53.92, QED 0.83
Compound (SMILES): CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C)cc1
InChIKey: WAWFBHQBODDYDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.47, ALogP 4.87, HBA 4, HBD 1, PSA 63.24, QED 0.63
Compound (SMILES): CCC(C)c1ccc(NC(=O)CN(C)CC(=O)Nc2cccc(OC)c2)cc1
InChIKey: CSTFMQDFWXRKGW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.49, ALogP 3.72, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): Nn1c(SCCOc2ccc(Cl)cc2)nnc1-c1cccnc1
InChIKey: XPTLYWAOYCCKJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.83, ALogP 2.88, HBA 7, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3ccccc3OC(F)F)ccc12
InChIKey: GVSPPZAQQKFVNA-UHFFFAOYSA-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 345.3, ALogP 3.96, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc(C)cc4)C3=O)C2)cc1
InChIKey: UOXOCSASYNCNRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.37, ALogP 2.83, HBA 5, HBD 0, PSA 68.2, QED 0.8
Compound (SMILES): COCCNCCCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: XPMMLFQSUYYFHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.41, ALogP 3.75, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): Cc1cccc(Cn2c(C)nc3c(N)c(C)c(C)cc32)c1
InChIKey: KJCSOZPXKRZIGJ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 3.9, HBA 3, HBD 1, PSA 43.84, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)c([N+](=O)[O-])c1
InChIKey: HOBYWWLYBAMFFW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.36, ALogP 2.7, HBA 5, HBD 0, PSA 75.92, QED 0.62