lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)N(C)Cc1ccccc1F
InChIKey: ZMFXDOUJTCMIFM-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 468.57, ALogP 2.66, HBA 6, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): C=CCOC1=CS(=O)(=O)N(Cc2ccc(Br)cc2)c2ccc(Br)cc21
InChIKey: VYHRPXZAVBENPC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.2, ALogP 5.06, HBA 3, HBD 0, PSA 46.61, QED 0.56
Compound (SMILES): C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21
InChIKey: AMLSPZMXNWHYNG-XHIXVEKRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 587.81, ALogP 7.8, HBA 6, HBD 0, PSA 53.85, QED 0.15
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc21
InChIKey: LXTRCWPJLUMIHZ-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 479.94, ALogP 2.32, HBA 8, HBD 0, PSA 102.06, QED 0.5
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1
InChIKey: YYTQYBSZPUYNSF-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 411.26, ALogP 5.72, HBA 4, HBD 1, PSA 68.27, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIKey: IJLJSYJABPHNMM-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 420.88, ALogP 2.15, HBA 8, HBD 3, PSA 124.16, QED 0.54
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)C1
InChIKey: ZCKGKGUMAAFIEO-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 472.55, ALogP 3.2, HBA 7, HBD 0, PSA 86.43, QED 0.4
Compound (SMILES): OCCN1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIKey: JDRIOUXMTRJMSK-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 = 100 nM (pChEMBL 7)
Descriptors: MW 358.83, ALogP 1.58, HBA 7, HBD 1, PSA 70.31, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCOCC1
InChIKey: QUTRGHGLWLFLHJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.97, ALogP 4.46, HBA 5, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: WGNSXAFUOJWIQB-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 389.43, ALogP 3.67, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1
InChIKey: OLTWRHHYIGPOTA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.48, ALogP 4.78, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)c1ccc(OC)cc1
InChIKey: RSTULSKBYATDIC-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 491.63, ALogP 4.11, HBA 7, HBD 0, PSA 98.99, QED 0.4
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C#N)c3)c12
InChIKey: QRAKEBHLLAMHTC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.1, HBA 7, HBD 1, PSA 117.74, QED 0.67
Compound (SMILES): CCn1c(SCc2ccc(F)cc2Cl)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: LYZFGNZYVXWKFA-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 447.92, ALogP 4.56, HBA 7, HBD 0, PSA 74.08, QED 0.31
Compound (SMILES): CCOc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIKey: WXASBHZNMZZGKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.4, ALogP 5.12, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3nnn(-c4cc(OC)ccc4OC)c3C)ns2)cc1
InChIKey: GGCFPAZQPYHYPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.5, ALogP 3.37, HBA 10, HBD 1, PSA 113.28, QED 0.45
Compound (SMILES): CCc1cccc(C)c1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: CNSQAYSNXQIXCO-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 355.4, ALogP 0.94, HBA 7, HBD 1, PSA 90.92, QED 0.75
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3nc4ccc(Cl)cc4s3)oc2c1C
InChIKey: UVIOSIRPACNWCV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 384.84, ALogP 4.93, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): CSc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1
InChIKey: IKORWCQXIZAGAD-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.51, ALogP 5.47, HBA 5, HBD 0, PSA 63.66, QED 0.4
Compound (SMILES): CCN(C(=O)c1cc2cc3ccc(OC)cc3nc2o1)c1cccc(C)c1
InChIKey: RCMKGDBJNUQKEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.41, ALogP 4.96, HBA 4, HBD 0, PSA 55.57, QED 0.52
Compound (SMILES): O=C1COc2ccc(-c3cc(-c4ccccc4)c4c(n3)-c3cc(Cl)ccc3OC4)cc2N1
InChIKey: FOERQDQWRHNLOB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.89, ALogP 5.96, HBA 4, HBD 1, PSA 60.45, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)C(=O)NCCC1CCCCN1S(=O)(=O)c1cccs1
InChIKey: JQRFFEJVICYEDK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.57, ALogP 2.44, HBA 6, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CC(C)N(C(=O)Cn1cc(SCC(=O)Nc2ccccc2F)c2ccccc21)C(C)C
InChIKey: BVFMHFJBLGWILR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.57, ALogP 5.16, HBA 4, HBD 1, PSA 54.34, QED 0.49
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccccc1C(=O)OC)C2c1ccc(F)cc1
InChIKey: OOLVVJRSIDFPPA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.55, ALogP 5.72, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: AEQDSZNULHIJDK-LJQANCHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.41, ALogP 4.65, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12
InChIKey: VAINHEDGSJOOKU-CTYIDZIISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.43, ALogP 2.74, HBA 5, HBD 2, PSA 105.84, QED 0.71
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c(OC)cc1Cl
InChIKey: DITNGERPERTWCV-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 484.94, ALogP 5.99, HBA 6, HBD 1, PSA 77.75, QED 0.32
Compound (SMILES): CCOc1ccc(-n2nc(CO)c(C(=O)NCCCc3ccccc3)n2)cc1
InChIKey: IPFJMWUVBLMDHS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.45, ALogP 2.52, HBA 6, HBD 2, PSA 89.27, QED 0.56
Compound (SMILES): COc1ccccc1OCC(=O)Nc1c(C(=O)c2ccc(C)cc2)oc2ccccc12
InChIKey: AMOHKWGMQKJSLB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 415.45, ALogP 5, HBA 5, HBD 1, PSA 77.77, QED 0.43
Compound (SMILES): CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: LPMZNNNWQBEOPG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.01, ALogP 4.06, HBA 6, HBD 1, PSA 92.26, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccc(F)cc2)oc1N1CCCCCC1
InChIKey: SIJVJOPELHCMEE-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 400.48, ALogP 4.69, HBA 5, HBD 0, PSA 63.41, QED 0.64
Compound (SMILES): COc1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1
InChIKey: AJXPTTQYIHJZIB-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 360.32, ALogP 1.95, HBA 7, HBD 1, PSA 117, QED 0.59
Compound (SMILES): CC1CCCN(CCCNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)C1
InChIKey: WMAPIHGJTPJUGN-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 381.48, ALogP 2.12, HBA 5, HBD 2, PSA 83.02, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2cccc(-n3c(C)nc4cccnc43)c2C)c1
InChIKey: GITHHLHAELMFAT-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 386.46, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.56
Compound (SMILES): O=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)Nc1cccc(C(F)(F)F)c1
InChIKey: ODOGGEMLINAXQE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.48, ALogP 6.77, HBA 4, HBD 1, PSA 53.82, QED 0.43
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: YSDHFJKDYGUSHN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.41, ALogP 2.74, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)[N-]Cl)cc1.O.O.O.[Na+]
InChIKey: NZYOAGBNMCVQIV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 205.67, ALogP 1.43, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)[C@@H](C)COC(=O)CCC[C@H]1C
InChIKey: FMHCXROILBDNAE-LXTVHRRPSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 355.43, ALogP 1.53, HBA 6, HBD 0, PSA 82.14, QED 0.66
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCc4ccccc43)sc2c1)c1cccc(Cl)c1
InChIKey: ZWFZPJTVMZHCMI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.01, ALogP 5.88, HBA 5, HBD 1, PSA 62.3, QED 0.36
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)c(Nc3ccc(F)cc3)n2c1
InChIKey: VZMJFGUGCKWAHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1ccc(NC(=O)NC2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c(C)c1
InChIKey: MGCZWGKJLIEXEY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 381.43, ALogP 3, HBA 4, HBD 2, PSA 79.9, QED 0.86
Compound (SMILES): CCCSc1ncc(Cl)c(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)n1
InChIKey: YEECRRUPUXXVMR-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 476.02, ALogP 6.1, HBA 7, HBD 1, PSA 81.18, QED 0.24
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)c4nsc5ccccc45)cc3)CC2)c1C
InChIKey: TZISUFNBACKKDI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.6, ALogP 5.13, HBA 5, HBD 1, PSA 65.54, QED 0.45
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)sc3nc2c1
InChIKey: IIBPSGSHZXFKDA-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 437.95, ALogP 5.07, HBA 5, HBD 0, PSA 45.67, QED 0.45
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: IZSZNZIHWFFOMM-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 314.73, ALogP 3.52, HBA 4, HBD 3, PSA 86.32, QED 0.68
Compound (SMILES): CSCCC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N1CCN(C(C)=O)CC1
InChIKey: BIHSCOCNIZCBPH-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 500.96, ALogP 1.33, HBA 8, HBD 1, PSA 139.16, QED 0.3
Compound (SMILES): Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCOc3ccccc3)sc2c1
InChIKey: TUJKSQRZDUQPFT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 5, HBA 5, HBD 0, PSA 55.32, QED 0.44
Compound (SMILES): O=C(CSC1=Nc2ccccc2N=C(c2ccc(F)cc2)C1)Nc1ccccc1
InChIKey: DLOJGFUKENWENO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.48, ALogP 5.75, HBA 4, HBD 1, PSA 53.82, QED 0.6
Compound (SMILES): CCCN(C(=O)Cn1ncc2c1-c1ccccc1OC2)c1cccc(C)c1
InChIKey: AIRKOJYVNQEOSB-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 361.45, ALogP 4.19, HBA 4, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): O=S(=O)(NCCc1nnc2ccc(SCc3c(F)cccc3Cl)nn12)c1ccccc1
InChIKey: BCJCMGDJPIIHHN-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 477.97, ALogP 3.73, HBA 7, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): CCCCN(C)CCCNC(=O)c1cc(-c2ccc(Br)s2)nc2ccccc12
InChIKey: YTIQOWDFOYKMNU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 460.44, ALogP 5.58, HBA 4, HBD 1, PSA 45.23, QED 0.42
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)cc1
InChIKey: YIDUIQXZXUVAEQ-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 433.9, ALogP 4.47, HBA 7, HBD 0, PSA 75.36, QED 0.44
Compound (SMILES): COc1ccccc1OCC(=O)Nc1nc2c(s1)CC(C)CC2
InChIKey: USFFATRCZXLLSY-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 332.43, ALogP 3.29, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C5CC5)sc4n3)c2)c1
InChIKey: PNRCPEUBQFETGO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.52, ALogP 3.95, HBA 8, HBD 1, PSA 102.66, QED 0.44
Compound (SMILES): CCc1ccc(C(=O)N2CCC(c3nc(-c4ccc(S(=O)(=O)N5CCCC5)cc4)no3)CC2)cc1
InChIKey: FVQGITNRFWBSMH-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 494.62, ALogP 4.1, HBA 6, HBD 0, PSA 96.61, QED 0.51
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N(C)c3cc(C)ccc3C)sc2c2ccccc21
InChIKey: RRDLYZAYHPLNOJ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.51, ALogP 5.13, HBA 4, HBD 0, PSA 42.31, QED 0.49
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MNJHRWXOXGBWRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.53, ALogP 2.93, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O
InChIKey: NRFIJOYRYTZDQA-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 341.8, ALogP 3.39, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3ccc(Cl)cc3)C(=O)O)c12
InChIKey: WBWXUEXWMMOOLD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.91, ALogP 3.9, HBA 5, HBD 2, PSA 105.84, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: SLXOJLCDFAYJJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.54, ALogP 3.5, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCCOc2ccc(C)cc2)sc2c1CCC(C)C2
InChIKey: SNCVCHLUHIOTRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.56, ALogP 5.16, HBA 5, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc3c2=O)cc1
InChIKey: ZWXAWLDYHAMMAU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.56, ALogP 4.34, HBA 5, HBD 1, PSA 85.24, QED 0.46
Compound (SMILES): CCOc1ccc(CCNC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIKey: KUWCWSRVPCJAIQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.55, ALogP 5.52, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): COc1ccc(N(C(=O)c2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: LNUZAJHRQMPKKP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.98, ALogP 5.68, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccc2nc(N(Cc3cccnc3)C(=O)COc3ccccc3)sc2c1
InChIKey: VHASRXYGLIKFRC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.48, ALogP 4.31, HBA 6, HBD 0, PSA 64.55, QED 0.46
Compound (SMILES): COc1cccc(Nc2nc3ccc(C)cc3nc2-n2nc(C)cc2C)c1
InChIKey: NBXZKPJNTXPCSM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.43, ALogP 4.49, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)CN2C(C(=O)OC)=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1
InChIKey: VUQRDEBVAUJBHX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 527, ALogP 4.31, HBA 6, HBD 1, PSA 102.01, QED 0.46
Compound (SMILES): CC(C)NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: DPHDDJUAWJFQDA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 387.55, ALogP 3.66, HBA 4, HBD 1, PSA 54.34, QED 0.77
Compound (SMILES): COc1ccccc1CNc1cc(-c2ccccc2C)ncn1
InChIKey: JSQMOINUWSOFSB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.38, ALogP 4.07, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: NIEWTRQFBSMIBF-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 442.52, ALogP 2.38, HBA 8, HBD 1, PSA 85.17, QED 0.49
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(OCC)c(OCC)c3)cc12
InChIKey: QHWVNXAZFUSUBV-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 487.55, ALogP 6.13, HBA 7, HBD 0, PSA 75.99, QED 0.21
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIKey: ASRCLBUPLCXENR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 408.86, ALogP 3.54, HBA 6, HBD 0, PSA 89.75, QED 0.29
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(NCCN3CCOCC3)c2c1
InChIKey: QIPPZSCUQITZPT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 1, PSA 50.28, QED 0.7
Compound (SMILES): CCN(CC(=O)Nc1ccc(Br)cc1)C(=O)c1nc2nc(C)cc(C)n2n1
InChIKey: NLCDPBLSZFXLPK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.29, ALogP 2.6, HBA 6, HBD 1, PSA 92.49, QED 0.67
Compound (SMILES): CC(C(=O)NCc1ccccc1Cl)n1ccc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: SKQSOJVNBMWRLN-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 460, ALogP 4.35, HBA 4, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)C(c1ccccc1)c1ccccc1
InChIKey: KOSAZYRBQHPIGP-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 481.59, ALogP 3.23, HBA 4, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@]3(C)C(=O)N(Cc4ccc(-c5ccccc5)cc4)CC(=O)N23)o1
InChIKey: HIKIYBQJGFKRHW-XWJIURCXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 559.62, ALogP 4.75, HBA 5, HBD 0, PSA 91.14, QED 0.33
Compound (SMILES): COc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)cc1
InChIKey: VVHVYMSZDXXETF-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 463.45, ALogP 5.55, HBA 6, HBD 1, PSA 72.14, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1
InChIKey: MPVFIVSHBLAJPI-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.54, ALogP 4.3, HBA 4, HBD 1, PSA 44.81, QED 0.63