lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NCCS(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: VFQRNNCKMGKSMH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.43, ALogP 1.27, HBA 6, HBD 2, PSA 102.96, QED 0.7
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccc(Br)o2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: UNHGTWCMHCBNJU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 548.4, ALogP 4.62, HBA 7, HBD 2, PSA 111.28, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Nc3ccccc3)CC2)cc1
InChIKey: BLBMCQZYNKYIHZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.48, ALogP 3.03, HBA 4, HBD 2, PSA 56.84, QED 0.74
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)C(Oc2ccc3c(O)c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]
InChIKey: WWPRGAYLRGSOSU-MIHLZWAISA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2[nH]c(O)nc2c1
InChIKey: WETVIFHYWCBTNJ-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 323.76, ALogP 2.72, HBA 4, HBD 3, PSA 95.08, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)N1CCCC1
InChIKey: GZAFAWBEGAOVLK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.5, ALogP 2.94, HBA 4, HBD 0, PSA 43.86, QED 0.81
Compound (SMILES): c1ccc2c(c1)oc1c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc12
InChIKey: AXDXFQBNLBHSOY-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 388.43, ALogP 3.43, HBA 7, HBD 0, PSA 63.86, QED 0.53
Compound (SMILES): O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCC(O)c1ccccc1
InChIKey: QCFVKBMQZIGIQM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.86, ALogP 3.16, HBA 5, HBD 2, PSA 88.77, QED 0.61
Compound (SMILES): Cc1c(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)C2c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MJJQHLLHEGKTRP-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 499.95, ALogP 4.92, HBA 6, HBD 1, PSA 84.54, QED 0.39
Compound (SMILES): CCC(C#CCN1CCCCC1)(CC)OCCC#N
InChIKey: HXAYFXFRNWLRKN-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 262.4, ALogP 2.96, HBA 3, HBD 0, PSA 36.26, QED 0.55
Compound (SMILES): C=CCNC(=S)Nc1ccccc1
InChIKey: RJTICPGQFMYYEG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 192.29, ALogP 2.16, HBA 1, HBD 2, PSA 24.06, QED 0.57
Compound (SMILES): Cc1cccc2nc(CSc3nc4cc([N+](=O)[O-])ccc4s3)cn12
InChIKey: ARNKBBACPFTWFW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 356.43, ALogP 4.45, HBA 7, HBD 0, PSA 73.33, QED 0.31
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CCCCC2)c2ccncc2)c1
InChIKey: NPCPEIWFFUUFSZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.64, ALogP 4.03, HBA 9, HBD 1, PSA 115.13, QED 0.35
Compound (SMILES): CCc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ccccc3c21
InChIKey: BZJZPPOZGIOQOU-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.59, ALogP 4.82, HBA 6, HBD 1, PSA 73.1, QED 0.36
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)c(C(=O)O)c1OC
InChIKey: NCNNUBANTUCMRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 4.76, HBA 5, HBD 1, PSA 71.36, QED 0.64
Compound (SMILES): Cc1cc2n(n1)SC(Nc1ccc(F)c(Cl)c1)N2
InChIKey: OBQSKLCHFNSCAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 284.75, ALogP 3.3, HBA 5, HBD 2, PSA 41.88, QED 0.89
Compound (SMILES): COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(CC4(CCCCC4)OC2=O)O3)cc1
InChIKey: OTRKBCCWZBKJFL-OZXSUGGESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.49, ALogP 5.1, HBA 5, HBD 0, PSA 53.99, QED 0.64
Compound (SMILES): O=C(O)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: UYPGASJOMVHERA-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 303.34, ALogP 2.75, HBA 4, HBD 1, PSA 70.75, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccs2)cc1
InChIKey: XFGYWZZFLOUEQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.6, ALogP 5.1, HBA 4, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: CPMAWPWXMLDYMZ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 364.41, ALogP 2.21, HBA 7, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): O=C(COc1ccc(Br)cc1F)N1CCN(c2ncccn2)CC1
InChIKey: CQXKJLUTXOYNFW-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 395.23, ALogP 2.11, HBA 5, HBD 0, PSA 58.56, QED 0.79
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)c2cnccn2)cc1
InChIKey: VBXPOULIUHQLBI-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 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)c1
InChIKey: IMQCTRWTDWLVKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.61, ALogP 3.69, HBA 5, HBD 3, PSA 113.6, QED 0.55
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)cs1
InChIKey: ZGSYOVDODJAAAF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.38, ALogP 3.74, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2C(N)=O)c(-n2nc3ccccc3n2)c1
InChIKey: OOAZYHNNJUMKFV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.55, ALogP 2.64, HBA 8, HBD 1, PSA 129.64, QED 0.44
Compound (SMILES): CCCN1C(=O)C(O)(CC(=O)c2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: BEGJURCMFJRGGY-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 367.4, ALogP 2.68, HBA 5, HBD 1, PSA 76.07, QED 0.82
Compound (SMILES): N#C/C(=C\c1cn(CC(=O)N2CCCCC2)c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: JERCFEIVVSACQL-DEDYPNTBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.53, ALogP 3.61, HBA 6, HBD 1, PSA 96.59, QED 0.44
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C(=O)Nc4ccc(F)cc4)nc32)c1
InChIKey: BLLWVWRTQUJQKC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.39, ALogP 2.98, HBA 7, HBD 2, PSA 105.82, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1
InChIKey: BRZGKHONSJURFA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.95, ALogP 5.02, HBA 7, HBD 0, PSA 86.66, QED 0.45
Compound (SMILES): Cn1cc(C(=O)c2ccc(F)cc2)cc1-c1nc2ccccc2n1C
InChIKey: ZGDIYCLDFNVAIH-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. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.37, ALogP 3.95, HBA 4, HBD 0, PSA 39.82, QED 0.53
Compound (SMILES): O=C1S/C(=C\c2ccccc2)C(=O)N1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: JJTLVOAJHVEQNZ-UCQKPKSFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.51, ALogP 4.89, HBA 5, HBD 1, PSA 62.54, QED 0.46
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc(C)c1C
InChIKey: RCZDDEWQQPJLRI-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 483.57, ALogP 4.23, HBA 9, HBD 1, PSA 103.43, QED 0.24
Compound (SMILES): COC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIKey: SIZSMNWHOWOTOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.49, ALogP 3.27, HBA 7, HBD 0, PSA 107.05, QED 0.4
Compound (SMILES): CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C
InChIKey: VHKXXVVRRDYCIK-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 765.04, ALogP 6.43, HBA 10, HBD 4, PSA 161.21, QED 0.16
Compound (SMILES): CCOc1ccc(CNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIKey: DPENOWZGGCYDBU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.61, ALogP 3.92, HBA 5, HBD 1, PSA 80.64, QED 0.54
Compound (SMILES): CC1(OC(=O)c2ccc(Cl)nc2)C(=O)C=C2C=C(C3CC3)OC=C2C1=O
InChIKey: TWPMAMISGBOJNM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.78, ALogP 2.94, HBA 6, HBD 0, PSA 82.56, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cc(C)on4)cc(OC)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIKey: MHFNAURXRQJBDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 545.56, ALogP 4.65, HBA 7, HBD 2, PSA 99.94, QED 0.43
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cc(F)c(F)cc1Cl
InChIKey: AAPGUABPXVOKOB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.89, ALogP 4.12, HBA 4, HBD 2, PSA 87.63, QED 0.7
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1Cl
InChIKey: VIXBROSTENDPPA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.26, ALogP 4.11, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): Cc1cc(=O)n2c(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(C(=O)Nc3ccccc3)sc2n1
InChIKey: QUWGTWHKAAHAKK-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 490.54, ALogP 4.13, HBA 8, HBD 2, PSA 118.87, QED 0.39
Compound (SMILES): Cc1cc2cc(C)c(SCC(=O)NCc3ccco3)nc2cc1C
InChIKey: NCEHYJDQRHAKDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.45, ALogP 4.16, HBA 4, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): Cc1ccc(C)c(OCc2nc3ccccc3[nH]2)c1
InChIKey: DNTYWICAROEIIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.32, ALogP 3.76, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3ccco3)CC2=O)cc1OC
InChIKey: GQAMVRUKJZECQI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 330.34, ALogP 1.83, HBA 5, HBD 1, PSA 81.01, QED 0.9
Compound (SMILES): COCCCNC(=O)Cn1nnc(-c2ccccc2NC(=O)c2ccc(F)cc2)n1
InChIKey: ASDJCNDPNJPQCY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.43, ALogP 1.88, HBA 7, HBD 2, PSA 111.03, QED 0.52
Compound (SMILES): c1ccc(-n2ncc3c(NCC4CCCO4)ncnc32)cc1
InChIKey: TVPJXDKGYSDAKK-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 295.35, ALogP 2.41, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CSc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FXPMZFJCHJXLBM-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 257.38, ALogP 2.19, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1ccccc1
InChIKey: ZVGKSRYCAMAYDG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.35, ALogP 2.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1
InChIKey: GHZWNJIPMIOKHI-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 331.45, ALogP 2.2, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): Cc1cccnc1Nc1ncnc(N)c1[N+](=O)[O-]
InChIKey: IXBJEHDWQLJIBW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.23, ALogP 1.41, HBA 7, HBD 2, PSA 119.86, QED 0.62
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: MFHABSHMJVJUQD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.38, ALogP 0.8, HBA 5, HBD 1, PSA 78.95, QED 0.89
Compound (SMILES): O=C(CC(c1ccco1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: PZNSDUWMPLRQQY-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 340.4, ALogP 4.07, HBA 4, HBD 0, PSA 64.35, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)OCC(=N)NOC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: RLEBEVJEAIPLGV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.2, ALogP 3.22, HBA 5, HBD 2, PSA 88.48, QED 0.38
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1
InChIKey: KLRQIRDBMCPPSR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.95, ALogP 4.86, HBA 7, HBD 0, PSA 72.87, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCCC1
InChIKey: IYXOSKPDLADODM-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 248.28, ALogP 2.1, HBA 3, HBD 1, PSA 58.64, QED 0.82
Compound (SMILES): COc1ccc(CCNC(=O)CSCc2c(F)cccc2Cl)cc1OC
InChIKey: OVEIJJZLPINROA-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 397.9, ALogP 4.09, HBA 4, HBD 1, PSA 47.56, QED 0.69
Compound (SMILES): COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC
InChIKey: XJJDWEDQSMGTCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.58, ALogP 3.63, HBA 6, HBD 0, PSA 60.47, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C2=C(C(C)=O)C[C@@](O)(C(=O)OC)C(=O)N2C1c1ccccc1
InChIKey: CXQDTOGLGNIQNO-WOKNPCPGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 504.54, ALogP 2.63, HBA 8, HBD 1, PSA 113.45, QED 0.47
Compound (SMILES): N#Cc1c(NC(=O)C2CC(c3ccccc3Cl)=NO2)sc2c1CCC2
InChIKey: ZZMPXIQXIMGMMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.85, ALogP 3.89, HBA 5, HBD 1, PSA 74.48, QED 0.89
Compound (SMILES): CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccccc2F)s1
InChIKey: NXWJSGCWCQECDS-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 421.45, ALogP 4.66, HBA 6, HBD 0, PSA 76.3, QED 0.48
Compound (SMILES): CCOc1ccc(Nc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: GQQDPNUUUCFDAF-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 285.35, ALogP 3.2, HBA 5, HBD 2, PSA 67.27, QED 0.9
Compound (SMILES): CCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1OC)Cc1cc2cc(C)ccc2nc1O
InChIKey: YAYOXUFWNLNCBT-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.59, ALogP 5.04, HBA 9, HBD 1, PSA 102.33, QED 0.29
Compound (SMILES): O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1cccnc1)c1ccco1
InChIKey: BKUOGPOVSUYCLB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 2.21, HBA 6, HBD 2, PSA 113.77, QED 0.6
Compound (SMILES): O=C(O)C1C2C=CC3(O2)C1C(=O)N1c2ccccc2C2OCCC2C13
InChIKey: ADBRMMHYTJFVFR-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 339.35, ALogP 1.52, HBA 4, HBD 1, PSA 76.07, QED 0.79
Compound (SMILES): O=C(c1coc(=O)c2ccccc12)N1CCN(Cc2ccccc2)CC1
InChIKey: WEDWMPIKUJHUHX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.4, ALogP 2.75, HBA 4, HBD 0, PSA 53.76, QED 0.73
Compound (SMILES): CC(NCCOCCOc1ccccc1)c1ccccc1
InChIKey: YKYJALSJLXEINP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CCn1c(P(C)(=O)[O-])nc2cc(NC(=O)c3ccccc3F)ccc21.[K+]
InChIKey: KQRMYAUQWMWTRL-UHFFFAOYSA-M
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 1127.3 nM (pChEMBL 5.949999809265137)
Descriptors: MW 361.31, ALogP 2.97, HBA 4, HBD 2, PSA 84.22, QED 0.7
Compound (SMILES): O=C(NN=Cc1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): O=C(NN=Cc1ccc(F)cc1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: RFAKOGFXPBSUBF-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.36, ALogP 4.4, HBA 4, HBD 1, PSA 67.49, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C
InChIKey: IWZLLIVKKQKUDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471.62, ALogP 3.16, HBA 5, HBD 0, PSA 70.16, QED 0.67
Compound (SMILES): CCCN(CC1CC1)C(=O)c1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: CKORJECMKBVIMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 466.94, ALogP 5.98, HBA 4, HBD 0, PSA 42.54, QED 0.45
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)ccn12)CC1CC1
InChIKey: WHADFMBWJJJSBG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 418.51, ALogP 5.69, HBA 4, HBD 0, PSA 25.47, QED 0.49
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3Cl)c(Cl)cn12)CC1CC1
InChIKey: GXHPILVBDANGNP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 473.37, ALogP 6.69, HBA 4, HBD 0, PSA 25.47, QED 0.38
Compound (SMILES): CCCN(Cc1c(C(F)(F)F)nc2n(-c3ccc(OC)cc3C)c(Cl)cn12)CC1CC1
InChIKey: GXOIKFZNFZSRBD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.92, ALogP 5.74, HBA 5, HBD 0, PSA 34.7, QED 0.44
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCCC4)n3)cccc2c1
InChIKey: NAYIVRUMIMUOGQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.4, ALogP 3.84, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCOCC4)n3)cccc2c1
InChIKey: IWVKLFVNDFNPIF-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCSCC4)n3)cccc2c1
InChIKey: KYTJYEBPIKSQIT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 336.46, ALogP 3.8, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NFCOLVLKQFZNOB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1
InChIKey: PFAMZPWQFDXSDW-NQCNTLBGSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 543.66, ALogP 2.19, HBA 7, HBD 3, PSA 139.9, QED 0.23
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC(=O)CC(C)(C)O1
InChIKey: OXIILJKDHGHLJY-SKCDSABHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 613.71, ALogP 2.04, HBA 9, HBD 3, PSA 166.2, QED 0.2
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1
InChIKey: AWPXOFDUYLKZDO-UFXYQILXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 738.84, ALogP 3.84, HBA 11, HBD 4, PSA 204.53, QED 0.1
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIKey: CCMMIUKQUJOTAO-XLTVJXRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 715.24, ALogP 4.71, HBA 9, HBD 4, PSA 178.23, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1
InChIKey: GAFMFBMFEMXIHQ-QBHOUYDASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 638.72, ALogP 2.07, HBA 10, HBD 4, PSA 192.22, QED 0.12
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1
InChIKey: CATDOEVLBBCRRU-PMCHYTPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 615.13, ALogP 2.94, HBA 8, HBD 4, PSA 165.92, QED 0.13
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
InChIKey: XXJWPPGCVHHBKE-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 627.69, ALogP 2.99, HBA 8, HBD 3, PSA 156.97, QED 0.13
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: TYBWAJKUTOCUEC-SQTCDLSVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 745.92, ALogP 5.82, HBA 7, HBD 3, PSA 139.9, QED 0.06
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIKey: ZYIFODIUXXTNDG-TYIYNAFKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 745.87, ALogP 5.95, HBA 8, HBD 3, PSA 156.97, QED 0.04
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey: FBULSFFGXYTSJK-PMCHYTPCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 624.69, ALogP 2.92, HBA 9, HBD 3, PSA 183.04, QED 0.11
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C)cc1
InChIKey: VEKLNYRHPODERA-QBHOUYDASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 579.69, ALogP 3.01, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F
InChIKey: LUWMXPLQGYPEMS-SKCDSABHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 601.65, ALogP 2.98, HBA 7, HBD 3, PSA 139.9, QED 0.21
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(F)ccc1F
InChIKey: WJUKTOYWNPXDSU-UIOOFZCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 601.65, ALogP 2.98, HBA 7, HBD 3, PSA 139.9, QED 0.21
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C
InChIKey: YHGPQAOHMDLALC-XLTVJXRZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 759.7, ALogP 4.81, HBA 9, HBD 4, PSA 178.23, QED 0.14
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(Br)ccc1N
InChIKey: FWXVRSMPICJRSR-UIOOFZCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 659.58, ALogP 3.05, HBA 8, HBD 4, PSA 165.92, QED 0.13
Compound (SMILES): CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1
InChIKey: AVYKWCONGMJUNB-HMTLIYDFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 634.52, ALogP 3.06, HBA 8, HBD 3, PSA 153.04, QED 0.2