lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccc3c(c2)CCCC3)cc1C
InChIKey: CBXGMFKOBFAUHG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.41, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3)S2(=O)=O)cc1
InChIKey: WAYAZGZCTNYMGP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.58, ALogP 4.67, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ncnc4c(-c5ccccc5)nsc34)CC2)cc1
InChIKey: KRLDTESAHMUDCA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.58, ALogP 3.27, HBA 8, HBD 0, PSA 88.52, QED 0.45
Compound (SMILES): Cc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)o1
InChIKey: XXNWZPQLPKUPSC-UVTDQMKNSA-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 298.37, ALogP 3.19, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): Cc1ccc(SCC(CC(C)C)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: YRFNTVOZZFJNMD-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 424.65, ALogP 5.28, HBA 3, HBD 0, PSA 23.55, QED 0.51
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2-n2cccc2)c1-c1cccc([N+](=O)[O-])c1
InChIKey: ZLPDKESZLQATKP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.34, ALogP 2.19, HBA 11, HBD 0, PSA 144, QED 0.27
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCCc4ccccc43)CC2=O)cc1
InChIKey: FTPLUTIBXSDXOA-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.45, ALogP 3.42, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): COc1ccccc1CNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O
InChIKey: ROWQEUIPRKDVBJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.43, ALogP 1.96, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cccs1
InChIKey: SVADYJBXEUMQJX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.34, ALogP 1.49, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: YECAPNMUMGYCOV-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 380.76, ALogP 4.53, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): O=C1[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n(Cc3cc4c(cc3Cl)OCO4)c(=O)n12
InChIKey: PVEJJRIVLYWUGM-GIWDQIARSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.79, ALogP -0.49, HBA 10, HBD 1, PSA 117.22, QED 0.65
Compound (SMILES): CC(=O)c1ccc(C)cc1OC(=O)c1cccc(F)c1
InChIKey: HUWLVQHIMOGNDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.28, ALogP 3.56, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Nc1n[nH]c(N)c1N=Nc1ccc(Cl)cc1
InChIKey: AFJGGVKGGIUNFB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.67, ALogP 2.64, HBA 5, HBD 3, PSA 105.44, QED 0.7
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccc1N1CCOCC1
InChIKey: CJPFOTNAEMUSQY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.48, ALogP 3.05, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): Cc1ncoc1C(=O)Nc1cccc(Cl)c1
InChIKey: MFJFVNWODPRAAL-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 236.66, ALogP 2.89, HBA 3, HBD 1, PSA 55.13, QED 0.87
Compound (SMILES): CCCSc1nc(N)cc(O)n1
InChIKey: TVQXCOASVPHSTK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 185.25, ALogP 1.27, HBA 5, HBD 2, PSA 72.03, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: YNAZKVHGTNAKIA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.36, ALogP 3.61, HBA 5, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(C(=O)NCc1ccco1)n1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: MSIZTGSXAQSJIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 362.39, ALogP 3.94, HBA 5, HBD 1, PSA 77.38, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(OC(C)C)cc1
InChIKey: GDVXWSIHEHPBHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.42, ALogP 4.38, HBA 4, HBD 2, PSA 80.42, QED 0.63
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccco1
InChIKey: RBIMWMYKQANNSX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 243.31, ALogP 3.03, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Cc1nc(O)cc(-c2ccccc2)n1
InChIKey: YIDRCIOAPLVRFZ-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 186.21, ALogP 2.16, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): COc1ccc(Nc2ncccc2C(=O)O)cc1
InChIKey: XGRXAHKHESPCMV-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 244.25, ALogP 2.53, HBA 4, HBD 2, PSA 71.45, QED 0.86
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccc(C#N)cc3)C2)CC1
InChIKey: IPXQTEFFIMKQGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 0, PSA 56.57, QED 0.84
Compound (SMILES): COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1
InChIKey: NAMALABKROWNOF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 2.8, HBA 7, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIKey: NKNJAYRDBPCCJL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 469.59, ALogP 4.02, HBA 8, HBD 1, PSA 82.45, QED 0.39
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
InChIKey: ISMFSTQCYYATNF-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 456.97, ALogP 4.26, HBA 5, HBD 1, PSA 74.77, QED 0.63
Compound (SMILES): C=CCn1c(S)nnc1C(c1ccccc1)c1ccccc1
InChIKey: UWBVCUCIZDIEFF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.42, ALogP 3.93, HBA 4, HBD 1, PSA 30.71, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIKey: FASSYIBSBVFGTC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.46, ALogP 4.35, HBA 5, HBD 0, PSA 62.47, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(=O)[nH]c4ccc(C)cc4c3s2)cc1OCC
InChIKey: MMBBZTRUANYMTP-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 450.56, ALogP 4.82, HBA 5, HBD 2, PSA 80.42, QED 0.4
Compound (SMILES): CCOC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1
InChIKey: DHKXSWNZIIIRMH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.7, ALogP 2.41, HBA 5, HBD 0, PSA 57.01, QED 0.8
Compound (SMILES): CCC1CCCCN1C1Sc2ccc(C(=O)OC)cc2NC1=O
InChIKey: QTDWUILPNWDZMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 334.44, ALogP 3.11, HBA 5, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(C)oc2C)c1
InChIKey: OOOOZBPEDOPNLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.47, ALogP 3.49, HBA 4, HBD 1, PSA 79.62, QED 0.85
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C(C)C)n2)c1
InChIKey: ARVYISZBJVSKOI-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 379.42, ALogP 3.82, HBA 6, HBD 0, PSA 77.69, QED 0.67
Compound (SMILES): COc1ccc(-c2n[nH]c(SC(C)C(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: IKSIJTCZNOGIJY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 411.49, ALogP 3.56, HBA 6, HBD 3, PSA 109, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccs1
InChIKey: ZILGBVAONLYISM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 3.18, HBA 5, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2
InChIKey: IHUUTKURNYPXDU-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 498.57, ALogP 4.09, HBA 7, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: SNKFEHHUNLAZGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.43, ALogP 4.5, HBA 7, HBD 1, PSA 131.57, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N2CCCCCC2)s1
InChIKey: YWHNGNWQQFLMRO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 2.36, HBA 7, HBD 1, PSA 101.49, QED 0.78
Compound (SMILES): CCCc1nnc(O)c2c1nnn2Cc1ccccc1
InChIKey: LWEIHMNJCYMAIG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 269.31, ALogP 1.93, HBA 6, HBD 1, PSA 76.72, QED 0.78
Compound (SMILES): CC(=O)Nc1ccccc1OCc1cnc(Cl)s1
InChIKey: RRCJBBDZLFEJIZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 282.75, ALogP 3.33, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)Cc1cccs1
InChIKey: BLGNYUIODLVIML-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 311.41, ALogP 3.73, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: GWFSQOJRMUIOBX-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 265.36, ALogP 3.96, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): CC(C)CN1CCNC(=O)C1CC(=O)N(C)CC1CCOCC1
InChIKey: PLLAFVIRMBESQL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.45, ALogP 0.72, HBA 4, HBD 1, PSA 61.88, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(=O)n2CC(C)C)cc1
InChIKey: AFYCFKKAJXWRSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.38, ALogP 3.73, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)c(OC)c1
InChIKey: WZFDOXIYGJNGSO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.49, ALogP 2.63, HBA 8, HBD 1, PSA 95.34, QED 0.69
Compound (SMILES): Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: JIEIXLQOUGETOP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 459.57, ALogP 3.63, HBA 5, HBD 1, PSA 79.37, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2c1COc1ccccc1-2
InChIKey: VZKCHNISUWRFKZ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 3.22, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(C)C)c1C
InChIKey: YUGQMZZJUOGVLC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.42, ALogP 4.53, HBA 3, HBD 1, PSA 59.16, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c2c2cc(OC)ccc2n3C)c1
InChIKey: UVSIBRZNTJYFQE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 484.51, ALogP 3.3, HBA 8, HBD 1, PSA 96.49, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)O[C@@H]2C(=O)c3cc(Br)ccc3O[C@H]2c2ccc3c(c2)OCO3)cc1Br
InChIKey: VVGITMDXHDKPIX-XZOQPEGZSA-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 575.21, ALogP 6.18, HBA 6, HBD 1, PSA 83.09, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1)NC1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCCCC1
InChIKey: VEQASQOCMXAYTH-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 424.5, ALogP 3.09, HBA 4, HBD 2, PSA 94.89, QED 0.79
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)OCC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VENCUPZAQPCCPF-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.36, ALogP 2.02, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): Cl.NCC12CC3CC(CC(O)(C3)C1)C2
InChIKey: FELRDAQSQLZIHE-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 181.28, ALogP 1.28, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)C3CC3)s2)c1
InChIKey: SYPWDLCVEJBDRT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.48, ALogP 3.23, HBA 6, HBD 2, PSA 83.98, QED 0.61
Compound (SMILES): Cc1ccc(NC2=NC(=O)S/C2=C\c2ccco2)cc1
InChIKey: GWWMHBPEAPAKET-LCYFTJDESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.34, ALogP 4.31, HBA 4, HBD 1, PSA 54.6, QED 0.89
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2
InChIKey: LBOPPVHNGFXFDM-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 448.49, ALogP 5.08, HBA 5, HBD 2, PSA 72.09, QED 0.68
Compound (SMILES): Cc1nc(Cc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)o2)cs1
InChIKey: QBEWFWFTJRPFDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 2.5, HBA 8, HBD 1, PSA 101.22, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIKey: JKDCZWLNYZIZQC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.34, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(C)n1-c1nn(S(=O)(=O)c2cccc3cccnc23)c2cccc(F)c12
InChIKey: WGJKWEIOYXFSSO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 44965 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.47, ALogP 4.37, HBA 6, HBD 0, PSA 69.78, QED 0.43
Compound (SMILES): O=C1CCN(Cc2ccccc2)CCN1CCOc1ccccc1
InChIKey: OYSCHVIBYPFAIX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.42, ALogP 2.8, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1
InChIKey: HSABYUACRWRTMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.6, ALogP 2.05, HBA 7, HBD 1, PSA 112.57, QED 0.64
Compound (SMILES): c1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CCC3)cc1
InChIKey: CVDIZNCRWXCQSX-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 314.39, ALogP 4.04, HBA 4, HBD 1, PSA 42.74, QED 0.74
Compound (SMILES): COC(=O)c1ccc(N=NN2CCCCCC2)cc1
InChIKey: QJIFPFQVWMYNQT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.32, ALogP 3.35, HBA 4, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2c(=O)[nH]c3ccccc3c2s1
InChIKey: PKFNGWCYVJGASR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 364.43, ALogP 4.39, HBA 4, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): CCCCN1C(=O)N(C)C2C1N(C)C(=O)N2CCCC
InChIKey: BSLPDPNWYWWKDM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.39, ALogP 1.97, HBA 2, HBD 0, PSA 47.1, QED 0.75
Compound (SMILES): COc1ccc(C)cc1N=C(S)NC12CN3CN(CN(C3)C1)C2
InChIKey: NPHBZAICMZCHGO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.46, ALogP 1.07, HBA 5, HBD 2, PSA 43.34, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)/C=C/c1cccs1
InChIKey: XQZPUKIUVJDWEL-VQHVLOKHSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 350.47, ALogP 2.96, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): N=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccccc1
InChIKey: QDJRJSORKGHPFT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.73, ALogP 3.22, HBA 3, HBD 2, PSA 62.18, QED 0.52
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: BQNRGKURXRLXES-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.57, ALogP 2.51, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): O=C(CN1C(=O)C2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCCc1ccccc1
InChIKey: WJMPWXZZMBAJRI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 475.55, ALogP 3.46, HBA 4, HBD 1, PSA 69.72, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
InChIKey: NHVKQIOKYRRFPB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 474.52, ALogP 3.82, HBA 6, HBD 3, PSA 112.9, QED 0.52
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cc(O)nc2ccccc12
InChIKey: WGJASDYDBPDICR-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 369.81, ALogP 3.3, HBA 4, HBD 2, PSA 82.53, QED 0.74
Compound (SMILES): Cc1ccccc1N1C(=O)NC(=O)/C(=C/NN2CCCCC2c2cccnc2)C1=O
InChIKey: CIYJBNZKEXNPPH-VKAVYKQESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 405.46, ALogP 2.59, HBA 6, HBD 2, PSA 94.64, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: RDFWRVCBJAXSBV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.48, ALogP 4.04, HBA 7, HBD 1, PSA 98.25, QED 0.52
Compound (SMILES): ON1C2CCCCC2N(O)C1c1ccccc1F
InChIKey: KFVHDNDMFSDASA-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 252.29, ALogP 2.53, HBA 4, HBD 2, PSA 46.94, QED 0.81
Compound (SMILES): CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: DBQOCMNMDVXNCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.87, HBA 5, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1
InChIKey: GYADCNSPBNHFHK-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.46, ALogP 3.98, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCCNC(=O)c2ccncc2)cc1
InChIKey: WATFBQMLOMKRER-FOWTUZBSSA-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 351.36, ALogP 1.97, HBA 6, HBD 1, PSA 101.31, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2cc(C(=O)c3ccc(CC)cc3)c(=O)c3ccc(C)nc32)cc1
InChIKey: QLUUDXGWRSGROX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497.55, ALogP 4.31, HBA 7, HBD 1, PSA 107.36, QED 0.29
Compound (SMILES): Cc1nnc(Cl)c2nn(-c3ccccc3F)c(C)c12
InChIKey: GYUNFLJEORLBRM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.7, ALogP 3.22, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccco3)o2)c1
InChIKey: ZEGINFVNAGPCQJ-UHFFFAOYSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.38, ALogP 3.68, HBA 6, HBD 1, PSA 81.16, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NCc3ccco3)c(=O)c3ccccc23)cc1
InChIKey: BVSSDSFWGNAVGY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.41, ALogP 3.28, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): Clc1ccc(-c2onc3c2CCCC3)cc1
InChIKey: ANHGXIGHQNRQCO-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 233.7, ALogP 3.87, HBA 2, HBD 0, PSA 26.03, QED 0.75
Compound (SMILES): CCCCNc1nc(N(C)c2ccccc2)nc(-n2ccnc2)n1
InChIKey: KUGLEHGRXKMLME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.4, ALogP 3.04, HBA 7, HBD 1, PSA 71.76, QED 0.67
Compound (SMILES): CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: QHYYCTPULDQTRB-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 22899.06 nM (pChEMBL 4.639999866485596)
Descriptors: MW 352.5, ALogP 3.17, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: IBPSKUCZHPVVMH-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 517.39, ALogP 5.14, HBA 6, HBD 2, PSA 110.28, QED 0.35
Compound (SMILES): Cc1cccc(CSc2nc3ccccc3c(=O)n2C)c1
InChIKey: HHNFEEWVQWGNKE-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 296.4, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.55
Compound (SMILES): Cc1cc(C(C#N)c2ccccc2)n2ncnc2n1
InChIKey: XAIXXRRMUITDRQ-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 249.28, ALogP 2.09, HBA 5, HBD 0, PSA 66.87, QED 0.7
Compound (SMILES): N#CCCN(C(=O)COC(=O)Cc1c[nH]c2ccccc12)c1ccccc1
InChIKey: HROYNIXUIVDQJH-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 361.4, ALogP 3.2, HBA 4, HBD 1, PSA 86.19, QED 0.65
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: ZMWVRCPXBGXCSJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.47, ALogP 2.76, HBA 8, HBD 1, PSA 73.34, QED 0.83
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCNCC2)c1
InChIKey: CTLQZVODPMGFBU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.35, ALogP 0.3, HBA 5, HBD 1, PSA 67.87, QED 0.86