lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21
InChIKey: DFAWUCFXGCMPOZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.43, ALogP 1.69, HBA 8, HBD 2, PSA 114.62, QED 0.36
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIKey: VJCAXFILCXDNKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.59, ALogP 6, HBA 2, HBD 1, PSA 36.1, QED 0.4
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: GFUOQDJZIXOQPE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 531.59, ALogP 1.74, HBA 8, HBD 1, PSA 131.55, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1
InChIKey: UGQVPCVKMGMWPH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.91, ALogP 3.95, HBA 5, HBD 1, PSA 85.61, QED 0.58
Compound (SMILES): CSc1ccc(S(=O)(=O)NCC(=O)OCCOc2ccccc2)cc1[N+](=O)[O-]
InChIKey: HXZWWTTVLFDGJE-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 426.47, ALogP 2.22, HBA 8, HBD 1, PSA 124.84, QED 0.2
Compound (SMILES): NCCSC(c1ccccc1)c1ccccc1
InChIKey: BIPNUYXEYOEPHN-UHFFFAOYSA-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 243.38, ALogP 3.47, HBA 2, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): Cc1ccc(C2=CC(c3ccccc3C)n3c(nc4ccccc43)N2)cc1
InChIKey: MMGOYGKUCMECEZ-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 351.45, ALogP 5.71, HBA 3, HBD 1, PSA 29.85, QED 0.5
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)c2ccc(Cl)cc2)c1
InChIKey: LCPCTXAJKOUSQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.92, ALogP 5.63, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CC(C)Cn1nnnc1S(=O)(=O)Cc1ccccc1
InChIKey: UNTLEAMEFNGNKH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 280.35, ALogP 1.3, HBA 6, HBD 0, PSA 77.74, QED 0.82
Compound (SMILES): O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: NNQKSBMPMIEKLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.96, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COCCCNC(=O)c1sc2nc(C)c(C(=O)Nc3ccc(C)cc3C)c(-c3ccccc3Cl)c2c1N
InChIKey: HKXGOTRQJBYMEQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 537.09, ALogP 6.14, HBA 6, HBD 3, PSA 106.34, QED 0.23
Compound (SMILES): Cc1cccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3)c1
InChIKey: OQNMIHSQTDSTKK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.61, ALogP 6.42, HBA 3, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CC3CCCN3c3ccccc32)cc1
InChIKey: OFVYUGVPOHDUPO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.51, ALogP 4.78, HBA 3, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: XXKMJVLGJRYXIF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 493.52, ALogP 0.8, HBA 8, HBD 3, PSA 156.59, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIKey: UOVDSXLILOYFAF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.34, ALogP 4.59, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)N2CCOc3ccccc32)CC1
InChIKey: SSSWNMMZPVCOBO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 385.51, ALogP 3.56, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cc(Br)ccc3OC)c3ccc(C)cc32)cc1
InChIKey: YJYOWYVGKGMJAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.44, ALogP 6.4, HBA 4, HBD 2, PSA 63.49, QED 0.27
Compound (SMILES): COc1ccccc1CNC(=O)CCC1N=C2c3ccccc3N=C(SCc3ccc(C)cc3C)N2C1=O
InChIKey: SQHWPVJWQBHWPB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.66, ALogP 5.3, HBA 6, HBD 1, PSA 83.36, QED 0.43
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)nc4ccccc4n23)cc1
InChIKey: AZPIKDPMYGBEID-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 3.02, HBA 7, HBD 0, PSA 70.53, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)/C=C/c5ccccc5)CC4)nc3s2)cc1
InChIKey: AZMYYPYCXZWCLW-FMIVXFBMSA-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 471.59, ALogP 3.48, HBA 7, HBD 0, PSA 70.81, QED 0.42
Compound (SMILES): Cc1ccc(CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1
InChIKey: MIDFNVONVRZKFY-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 392.57, ALogP 5.64, HBA 3, HBD 0, PSA 25.24, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: GIBOVTYFHSHBAX-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 354.39, ALogP 3.07, HBA 7, HBD 1, PSA 97.98, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCn1nc(C)cc1C
InChIKey: BPVLKHQJBPPNJX-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 307.78, ALogP 3.19, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): CCOc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCc5ccccc54)ccc23)cc1
InChIKey: VTZUXIAOXAVOKH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 467.59, ALogP 6.42, HBA 5, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccc(N(C)C)cc3)n2)c1
InChIKey: YYQXZVCFNZYUTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.42, ALogP 4.13, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCc3ccccc3)c2=O)cc1
InChIKey: RLRHYWXCSRWFGI-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 477.59, ALogP 3.59, HBA 7, HBD 1, PSA 82.33, QED 0.42
Compound (SMILES): CC(=O)Nc1nonc1-c1nnc(SCc2ccc(F)cc2)n1C
InChIKey: RJSIIGRSFJFINI-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.36, ALogP 2.25, HBA 8, HBD 1, PSA 98.73, QED 0.71
Compound (SMILES): O=C(O)[C@H]1CCCN1C(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc(Cl)c3)N2C1=O
InChIKey: OPUJUXSZNVCDHY-SDVJBAMBSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 569.02, ALogP 4.99, HBA 4, HBD 2, PSA 114.02, QED 0.34
Compound (SMILES): c1ccc(N2CCN(Cc3cccn3-c3nnc(N4CCN(C5CCCCC5)CC4)s3)CC2)cc1
InChIKey: ZBSJUTJVNDVAFJ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.71, ALogP 4.11, HBA 8, HBD 0, PSA 43.67, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)n2ncc3c(C)cccc32)cc1
InChIKey: HNAYSDVINKEESW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.34, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): O=c1c2c3c(sc2n(Cc2ccc(F)cc2Cl)c(=O)n1-c1ccc(Cl)cc1)CCC3
InChIKey: SFJMEXRWXBETIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 461.35, ALogP 5.2, HBA 5, HBD 0, PSA 44, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2cc3c(cc2C)n(C)c(=O)c(=O)n3C)cc(OC)c1OC
InChIKey: ZHCRWMHOUMNSHB-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 413.43, ALogP 1.82, HBA 8, HBD 1, PSA 100.79, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc2c1CCCCC2
InChIKey: YDJBOMLTXNLGNI-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 373.47, ALogP 4.45, HBA 5, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): Cc1ccc(Cn2ncc3c(NCCCN(C)C)ncnc32)cc1
InChIKey: UGQSOEXRTMESPZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.43, ALogP 2.55, HBA 6, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): O=C(COc1ccccc1)OCc1cc(=O)n2nc(C3CC3)sc2n1
InChIKey: FWCOMZNXKIUTJD-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 357.39, ALogP 2.15, HBA 8, HBD 0, PSA 82.79, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)c(OC)c(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JIUKJZCGXDFYDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.99, ALogP 6.11, HBA 5, HBD 1, PSA 69.56, QED 0.35
Compound (SMILES): CC(=O)N1C2(C=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1)CCCCC2
InChIKey: ITQSYQDHOBJYHA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.43, ALogP 4.34, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CCC(C(=O)Nc1ccc(C)c(C)c1)n1c(=O)c(C(F)(F)F)nc2ccccc21
InChIKey: PFFYKIPIWRYEQK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.4, ALogP 4.62, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccc(F)cc1F
InChIKey: OXLXQSDHMOYCAE-NTCAYCPXSA-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 410.42, ALogP 5.99, HBA 3, HBD 0, PSA 34.89, QED 0.37
Compound (SMILES): COc1ccccc1-c1csc2ncnc(Sc3nnnn3C)c12
InChIKey: WLIDASKBYGGIAI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.44, ALogP 3.04, HBA 9, HBD 0, PSA 78.61, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2c(C)noc2C)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1
InChIKey: IVWUGAIKJAHHKX-DZGCQCFKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.43, ALogP 1.91, HBA 6, HBD 0, PSA 85.11, QED 0.73
Compound (SMILES): Cc1ccc(C)c(CN2CCCN(CC(=O)Nc3ccc(C)c(C)c3)S2(=O)=O)c1
InChIKey: TVPRNIIQCPTOKP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.56, ALogP 3.31, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cc1cc(C)cc(-n2c(SCC(=O)NC3CCCCC3)nc3c([nH]c4ccccc43)c2=O)c1
InChIKey: JGNOPPCWJPKQLJ-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 460.6, ALogP 5.02, HBA 5, HBD 2, PSA 79.78, QED 0.32
Compound (SMILES): CN(C)c1ccc(-c2cncnc2NCc2ccccc2)cc1
InChIKey: KJTCWKIAAMODEN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.4, ALogP 3.82, HBA 4, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc1C
InChIKey: NEMZGYIZQBGKOV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 3.91, HBA 6, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1
InChIKey: JNGBBOKOZLTUNX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 298.37, ALogP 3.06, HBA 3, HBD 0, PSA 50.27, QED 0.75
Compound (SMILES): CN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21
InChIKey: JYRDYBALTIITMK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.4, ALogP 3.3, HBA 3, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)CCNC(=O)c1cccc(Nc2nc3ccccc3n3nnnc23)c1
InChIKey: KUTSETAHTNUGNQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.44, ALogP 3.19, HBA 7, HBD 2, PSA 97.1, QED 0.54
Compound (SMILES): O=C(Cc1csc2ccccc12)NCc1cccc(Br)c1
InChIKey: JITLSOSKKSWERX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.28, ALogP 4.52, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(OC)ccc1OC)c1ccccc12
InChIKey: ILWPSJLLSMNVQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.57, ALogP 5.67, HBA 7, HBD 1, PSA 104.07, QED 0.23
Compound (SMILES): CCOc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)cc1
InChIKey: XVDGCVQPPPSMBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.43, ALogP 4.55, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1cc(C2Nc3ccccc3-c3cc(C)nn32)ccc1O
InChIKey: QEPUEEKKMBNASE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 3.55, HBA 5, HBD 2, PSA 59.31, QED 0.76
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1
InChIKey: FYZUOJRHJZIFLT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 497.61, ALogP 2.15, HBA 5, HBD 1, PSA 103.86, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)CCN2CCN(c3ccccc3)CC2)c1
InChIKey: RKCXQHBLFWWRPA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 2.85, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccncc1
InChIKey: BOGUZOLVZWNYCK-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 381.84, ALogP 2.01, HBA 5, HBD 1, PSA 88.6, QED 0.87
Compound (SMILES): Cc1nc2cccnc2n1-c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: CVORODKOODGGMP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.93, ALogP 4.34, HBA 5, HBD 0, PSA 54.26, QED 0.48
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: VKPBEPBZCIVKGY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.56, ALogP 2.91, HBA 7, HBD 2, PSA 106.93, QED 0.5
Compound (SMILES): CCOCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccccc1)CSC2
InChIKey: SHNHNWVTRUGYNV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 2.1, HBA 6, HBD 2, PSA 85.25, QED 0.57
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: QPEDBQWOWYRXQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.43, ALogP 3.14, HBA 4, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCCC3)c3ccccc23)cc1OC
InChIKey: USVHPNWTMYAFGW-ACCUITESSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.59, ALogP 4.79, HBA 6, HBD 1, PSA 63.93, QED 0.37
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(C2SCCS2)cc1
InChIKey: KIZPQFILLBOYJX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.51, ALogP 4.02, HBA 4, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1ccc(C)o1
InChIKey: PXDBWGJRACGUGU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 304.39, ALogP 2.41, HBA 3, HBD 1, PSA 62.55, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4csnn4)CC3)C2)cc1
InChIKey: ZNFXIWGCNYPESW-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 3.1, HBA 6, HBD 1, PSA 87.66, QED 0.83
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NCc1ccccc1
InChIKey: WUFFZIIJBJCFDT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.44, ALogP 1.83, HBA 4, HBD 2, PSA 64.68, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)cc1Cl
InChIKey: VQLMBQHJRAKOTC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 426.93, ALogP 5.45, HBA 4, HBD 1, PSA 62.55, QED 0.6
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: ZNTKDXUYYJUOFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.47, ALogP 5.21, HBA 3, HBD 1, PSA 59.31, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1NC(=O)c1ccc(Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)o1
InChIKey: RVWXAIRPVNQEJT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.54, ALogP 3.91, HBA 7, HBD 1, PSA 83.61, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c(C)c1
InChIKey: WCAFVIONKPAIMA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 471.58, ALogP 3.72, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): COc1ccc(Nc2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1Cl
InChIKey: HAFZTFASNUJPIB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.92, ALogP 4.42, HBA 5, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3nc(Nc4ccc(OC)cc4)cc(C)c3c2)cc1
InChIKey: SHEFEADIQXBCJJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.5, ALogP 5.49, HBA 5, HBD 2, PSA 72.48, QED 0.41
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: ZNZOUDAXTQVOJE-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.29, ALogP 1.78, HBA 6, HBD 1, PSA 72.7, QED 0.77
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCc2ccccn2)c(Cl)cc1Cl
InChIKey: MEXNAHKEHUTCPE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 480.37, ALogP 3.81, HBA 5, HBD 2, PSA 97.39, QED 0.51
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(N2CCNCC2)ncn1
InChIKey: DYRLTQRPYXRHIZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.31, ALogP 2.57, HBA 4, HBD 1, PSA 41.05, QED 0.93
Compound (SMILES): Cc1ccc2nc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc(=O)n2c1
InChIKey: NJDAWMIFDDOMOI-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  26913 nM (pChEMBL 4.570000171661377)
Descriptors: MW 408.53, ALogP 2.97, HBA 6, HBD 0, PSA 67.57, QED 0.61
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3ccc4ccccc4c3)CC2=O)cc1OC
InChIKey: GKMVXHVNTKFMSW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.87, QED 0.73