lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2F)C(=O)c2ccccc2S3(=O)=O)cc1
InChIKey: OMJGKWFGZQKULW-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 530.58, ALogP 4.76, HBA 5, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl
InChIKey: YSZVSAWUFYMGEV-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 474.41, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIKey: ILJHMNXTIKDCAZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 417.51, ALogP 3.34, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCN(c2ccccc2)CC1
InChIKey: RLHWYYSEEOTMMQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.61, ALogP 2.44, HBA 7, HBD 0, PSA 86.71, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C
InChIKey: IQAKFGNLHFDRHT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.32, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1
InChIKey: DYRUVBIXJCLTHW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 475.64, ALogP 3.8, HBA 5, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
InChIKey: IXYROXPXELZPHF-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 425.94, ALogP 3.52, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): N#Cc1ccccc1Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21
InChIKey: LWYBQSJNMRIDFP-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 412.52, ALogP 4.36, HBA 5, HBD 1, PSA 70.71, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: RTJHSOUFHCGGJF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): COc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3C)c2=O)c1
InChIKey: CMPITFLVCNHYAL-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 398.42, ALogP 4.15, HBA 7, HBD 0, PSA 75.08, QED 0.45
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c2ccccc2O1
InChIKey: DRYUTPUUMYIZCI-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 411.55, ALogP 4.11, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CCc1ccc(-n2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: ZAWDYAQQLNNVHP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.43, ALogP 4.79, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc(C)c(C(C)=O)s2)c1=O
InChIKey: WIAIWWYVNFGRAM-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 458.54, ALogP 4.82, HBA 7, HBD 1, PSA 93.95, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3ccc(Sc4ccc(C)cc4)nn3)CC2)c(OC)c1
InChIKey: ZGLMDZALANILBW-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 464.59, ALogP 4.81, HBA 7, HBD 1, PSA 76.58, QED 0.54
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: KBNVTKURNMKJDN-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.37, ALogP 1.74, HBA 7, HBD 2, PSA 126.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)c(Br)c1
InChIKey: XSQUDAXWSBXPHS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.2, ALogP 4.38, HBA 4, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1nnc(O)c2ccccc12
InChIKey: NVGZWPNIWQIGCL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.21, ALogP 0.88, HBA 7, HBD 4, PSA 146.45, QED 0.45
Compound (SMILES): CCCCN(C)CCCNC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: YHDCRAOEVHDAIN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.59, ALogP 3.64, HBA 6, HBD 1, PSA 72.16, QED 0.35
Compound (SMILES): O=C(CSc1cc[nH]c(=O)n1)NCc1ccc(F)cc1
InChIKey: SQSJJGBOGRDHHW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.32, ALogP 1.32, HBA 4, HBD 2, PSA 74.85, QED 0.64
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccccc4Cl)C3)c(C)o2)cc1
InChIKey: BNNKFQVAIUXODI-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 452, ALogP 5.39, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): c1cncc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: VFODQWKVBOUUET-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.28, ALogP 2.74, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COC(=O)c1cc2oc(C)cc2n1Cc1ccc(Cl)cc1
InChIKey: DXWGRAKWLCMBAI-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 303.75, ALogP 4.03, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2c(=O)n(CC(=O)NCc3ccccc3Cl)c(=O)c3sccc32)c(C)c1
InChIKey: RCAJCIBARNLRQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 525.03, ALogP 3.76, HBA 7, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): COc1ccc(C2=CC(c3ccccc3Cl)n3nc(-c4ccc(C)cc4)nc3N2)cc1
InChIKey: FMLMGXWMPXDWEB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.92, ALogP 5.97, HBA 5, HBD 1, PSA 51.97, QED 0.43
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C3CSC4(C)CCC(=O)N34)n2)cc1
InChIKey: JKXZOEDDVLWJNK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.5, ALogP 3.51, HBA 5, HBD 1, PSA 62.3, QED 0.89
Compound (SMILES): COc1cccc(C(=O)NCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: CICKJZSLGAAQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.41, ALogP 2.19, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2
InChIKey: OPQNCARIZFLNLF-UBRJPORXSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 635.15, ALogP 4.32, HBA 9, HBD 2, PSA 136.16, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1
InChIKey: HXBZXKCDLYGLFA-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 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XGJUTMXVXHPDER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.39, ALogP 2.96, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): CCCn1ccc2c(OCC(=O)Nc3ccccc3C(=O)OCC)cccc2c1=O
InChIKey: DRZQWLZMGRHAOM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 408.45, ALogP 3.61, HBA 6, HBD 1, PSA 86.63, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(C)c(N3CCN(C(=O)Nc4ccc(Br)cc4)CC3)c2)no1
InChIKey: PDJAQPTZLRRENL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 456.34, ALogP 4.47, HBA 5, HBD 1, PSA 74.5, QED 0.63
Compound (SMILES): CO[C@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21
InChIKey: SRZNHPXWXCNNDU-IYTMSABESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 575.63, ALogP -1.4, HBA 14, HBD 4, PSA 219.93, QED 0.07
Compound (SMILES): CCC(Cc1ccccc1)NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21
InChIKey: APAYWBNPEOHLKG-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 499.63, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.6
Compound (SMILES): COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIKey: UYTBRNVPQTZZKZ-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 475.47, ALogP 4.21, HBA 7, HBD 0, PSA 75.99, QED 0.39
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCc4ccc(OC(C)C)cc4)nc(C)c3c2C)cc1
InChIKey: WNIDXWNHWMFAGF-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 473.58, ALogP 4.17, HBA 7, HBD 1, PSA 91.04, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn3c(O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1
InChIKey: KMOFBDXPPIUUIJ-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 438.89, ALogP 4.37, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): CCC(=O)N1CCc2cc(CNC(=O)Nc3cc(C)ccc3C)ccc21
InChIKey: RWDFNBYVHRHJKT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.92, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCCN(C(=O)c1cccc(S(=O)(=O)N(C)c2ccc(C)cc2)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: BFHOXFZZUHLGJQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 541.67, ALogP 3.5, HBA 7, HBD 2, PSA 138.57, QED 0.38
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: ZSRAROGKEWJBLA-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 449.49, ALogP 3.68, HBA 8, HBD 1, PSA 99, QED 0.45
Compound (SMILES): COc1cccc(N2CCN(C(=O)Cn3ncc4c(=O)oc5ccccc5c43)CC2)c1
InChIKey: MIWWTGDVJBAWMP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.45, ALogP 2.5, HBA 7, HBD 0, PSA 80.81, QED 0.47
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Br)c1
InChIKey: YVMDYJYUNLGDAD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 394.23, ALogP 4.9, HBA 4, HBD 1, PSA 68.02, QED 0.54
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4ccccc4F)n3)c2C#N)C1
InChIKey: KLWIRKNOBAHZKY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.53, ALogP 4.2, HBA 7, HBD 1, PSA 96.49, QED 0.66
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2cccc(Cl)c2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: ANGCJTGDCNCXQD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 542.04, ALogP 6.65, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1
InChIKey: OOFJSXQPSRMIAX-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 429.54, ALogP 1.89, HBA 4, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(F)cccc3F)n2)cc1
InChIKey: FOQLUXIWBZAROF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 376.39, ALogP 3.49, HBA 5, HBD 2, PSA 79.9, QED 0.64
Compound (SMILES): O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: XHVFBECDJUGMAD-SHTZXODSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 409.44, ALogP 3.33, HBA 5, HBD 2, PSA 105.84, QED 0.48
Compound (SMILES): CC1CCCN(C(=O)COC(=O)Cc2c[nH]c3ccccc23)C1
InChIKey: GWUQQWRWHHSOOM-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 314.39, ALogP 2.51, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: RCXZYGJFUQFGTI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS 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 471.49, ALogP 2.49, HBA 8, HBD 1, PSA 90.92, QED 0.44
Compound (SMILES): Fc1ccccc1C1=NC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc2N1
InChIKey: RDGWUZTWSAURAB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 383.35, ALogP 5.8, HBA 3, HBD 1, PSA 36.75, QED 0.56
Compound (SMILES): COc1cc(OC)c(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1Cl
InChIKey: KCINLWFVYFGOFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.02, ALogP 4.1, HBA 8, HBD 0, PSA 85.61, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1F
InChIKey: OGNQBUWZMKMORC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.47, ALogP 5.24, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccnc1
InChIKey: RVOSAVVKIWDJJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.03, ALogP 5.56, HBA 8, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): CCc1ccc(Nc2nnc(-n3nc(C)cc3C)c3ccccc23)cc1
InChIKey: XWXMNHSCFSZKQQ-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 343.43, ALogP 4.74, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): CCc1ccc(NC(=O)CSc2cc[nH]c(=O)n2)cc1
InChIKey: QWQPLSDLBATMEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 2.06, HBA 4, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCc3ccco3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: JRTGYZBRABBDMW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.59, ALogP 5.13, HBA 6, HBD 1, PSA 89.6, QED 0.55
Compound (SMILES): CCCNC(=O)Cn1nc(-c2ccc(C)cc2)c2cnc3ccc(CC)cc3c21
InChIKey: UGWTUNDUTWFRIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.5, ALogP 4.65, HBA 4, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): CCOCCc1nn2c(=O)cc(COC(=O)c3cccc(C)c3)nc2s1
InChIKey: JIXDIGGBOWMNRO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.43, ALogP 2.4, HBA 8, HBD 0, PSA 82.79, QED 0.47
Compound (SMILES): COC(=O)c1ccc(C(/C=C/[C@@H](C)C(=O)N[C@H](C)CO)NC(=O)OCc2ccccc2)cc1
InChIKey: CQDOISVINQBNEF-KBYOMDQBSA-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 454.52, ALogP 3.13, HBA 6, HBD 3, PSA 113.96, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)NCCc2csc3nc(-c4ccccc4F)nn23)cc1
InChIKey: LBRRIMNBGJKMDJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.47, ALogP 3.51, HBA 6, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: UKQWTRJZFLXIQL-VCHYOVAHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6253 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.35, ALogP 2.67, HBA 6, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(OCc2cc(=O)n3cc(C)sc3n2)cc1
InChIKey: TUGLMMWJTSCKGU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.48, ALogP 3.9, HBA 7, HBD 1, PSA 81.93, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PXFSNHKBZMNYHH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 537.99, ALogP 5.05, HBA 4, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCC(c2ccco2)N2CCCC2)c1
InChIKey: ZRWHBTONCAVWFY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 479.6, ALogP 3.99, HBA 5, HBD 1, PSA 82.86, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1
InChIKey: JBGUNRYBHKZEGL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.48, ALogP 5.35, HBA 3, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2cccc(F)c2)c2cc(N3CCCC3)c(F)cc12
InChIKey: CHCDXWKDNNINHG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 480.54, ALogP 4.76, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: BCMDRBABALVIOX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.5, ALogP 4.32, HBA 3, HBD 2, PSA 82.27, QED 0.59
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCCc4ccccc4)c(=O)c3c2)cc1
InChIKey: JMENDHZEWURESP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.57, ALogP 3.86, HBA 4, HBD 3, PSA 108.13, QED 0.36
Compound (SMILES): CCOc1ccccc1-n1nnnc1SCC(=O)NC(=O)Cc1ccccc1
InChIKey: AKIVWVCYRVTEJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 2.04, HBA 8, HBD 1, PSA 99, QED 0.58
Compound (SMILES): COc1cc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc(OC)c1
InChIKey: WTPFKUKJWDYMCJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 463.56, ALogP 4.08, HBA 8, HBD 1, PSA 90.64, QED 0.39
Compound (SMILES): Clc1cccc(-c2csc(-c3nc(-c4ccc(Br)s4)cs3)n2)c1
InChIKey: VDEYJPIMQZZQEH-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 439.81, ALogP 7.08, HBA 5, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1
InChIKey: MDWNYHHDQNYAQG-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 319.29, ALogP 2.84, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(Cl)c5c(nc4c3)CCCC5)CC2C)c1
InChIKey: QFWRWWLENMJNFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.98, ALogP 5.43, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): Cc1ccc(/C=C/C(=O)OCC(=O)NCc2ccccc2)o1
InChIKey: FPSLVYLUNYVYDR-MDZDMXLPSA-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 299.33, ALogP 2.46, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccc(C)cc2)cc1
InChIKey: IYNRFCMLFNVFEP-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 478.49, ALogP 4.86, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): O=C(COc1ccc(Cl)cc1Br)NC(=O)NC1CCCC1
InChIKey: TVZQWCJFKBONFQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 375.65, ALogP 3.25, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cccc(N2CCN(c3ncnc4onc(-c5ccc(Cl)cc5)c34)CC2)c1
InChIKey: ARZZMRZMQOSDLH-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 421.89, ALogP 4.27, HBA 7, HBD 0, PSA 67.52, QED 0.49
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIKey: NFBLDGQUPHVWEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.03, ALogP 3.34, HBA 5, HBD 2, PSA 98.82, QED 0.59