lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(C)c(NC3=NC4CS(=O)(=O)CC4S3)c2)c1
InChIKey: CLTKAVROGPMJGJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.57, ALogP 2.61, HBA 7, HBD 2, PSA 96.86, QED 0.73
Compound (SMILES): CCOc1ccc(OCCCCN2CCCC2)cc1.O=C(O)C(=O)O
InChIKey: FIVGFYQUXJOYLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(C)C)ccc(C)c32)cc1
InChIKey: ZQDSYJAZAHGFJU-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.57, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)cc1OC
InChIKey: OOHGQTHTSVJSEA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.56, ALogP 2.82, HBA 9, HBD 0, PSA 108.67, QED 0.47
Compound (SMILES): CC(C)(C)c1nnc2sc(SCCN3C(=O)c4ccccc4C3=O)nn2c1=O
InChIKey: DAOHUNZGQJUMPL-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 415.5, ALogP 2.23, HBA 9, HBD 0, PSA 97.53, QED 0.48
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4OC)ccc3n2C(C)C)CC1
InChIKey: JYEBVPOXOUXVOP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.58, ALogP 4.15, HBA 7, HBD 1, PSA 88.93, QED 0.55
Compound (SMILES): CN1CCCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: WEUCDJCFJHYFRL-IBGZPJMESA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccc6c(c5)OCO6)C(=O)[C@H]4CC[C@@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: WFXIHVKLIQCQRK-GPSPAGGESA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 732.69, ALogP 0.12, HBA 17, HBD 2, PSA 232.32, QED 0.15
Compound (SMILES): O=C(NCC1CCCO1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O
InChIKey: KXQDUKJSVJJBBK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495.48, ALogP 3.26, HBA 5, HBD 3, PSA 117.36, QED 0.49
Compound (SMILES): CC1(C)N=C(SCc2ccc(F)cc2)c2ccccc2N1
InChIKey: SJWNIVRZRCJBQK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 300.4, ALogP 4.67, HBA 3, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): Cc1ccc(CN2C(=O)C(O)(c3c[nH]c4ccccc34)c3cc(Cl)ccc32)cc1
InChIKey: HEZHRKTUWLDQLK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.88, ALogP 4.91, HBA 2, HBD 2, PSA 56.33, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: VPXDVHFTYVRWJD-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 461.54, ALogP 4.66, HBA 7, HBD 1, PSA 89.77, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(OC)c1
InChIKey: KDZVHNKIFYCQMC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 3.86, HBA 4, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): COc1ccc(CNc2nc3ccccc3s2)cc1OC
InChIKey: RQQGCVVIUAOBHT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.38, ALogP 3.93, HBA 5, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)N(C(=O)CCC(=O)NCc1cccc(Br)c1)CC(C)O2
InChIKey: OPVGFAYLXKJGCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.33, ALogP 3.97, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3c(C)nc4c(-c5ccccc5)c(C)nn4c3C)CC2)cc1
InChIKey: DICUPRWMTNCOLL-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 483.62, ALogP 4.61, HBA 6, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): COC(=O)NC(CC(C)=O)c1ccc2c(c1)OCO2
InChIKey: YUQQSERTDLEULN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.26, ALogP 1.79, HBA 5, HBD 1, PSA 73.86, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)ccc1Br
InChIKey: IZSGQVOMEJMLGY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.35, ALogP 4.9, HBA 4, HBD 1, PSA 62.3, QED 0.61
Compound (SMILES): Cc1c(C#N)c(O)nc(O)c1N=Nc1ccc(Br)cc1C(=O)O
InChIKey: QQLAEODVSPSLHM-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18100 nM (pChEMBL 4.742000102996826)
Descriptors: MW 377.15, ALogP 3.55, HBA 7, HBD 3, PSA 139.16, QED 0.7
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(O)c1Cc1ccccc1F
InChIKey: FMTFJASLURFGGE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 438.89, ALogP 4.1, HBA 5, HBD 2, PSA 79.52, QED 0.47
Compound (SMILES): COc1cccc(Cn2c(=O)cnc3cnc(OC)nc32)c1
InChIKey: AJSLMLWKZOJVSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.3, ALogP 1.25, HBA 7, HBD 0, PSA 79.13, QED 0.72
Compound (SMILES): COc1ccc(-c2oc3ccc(-c4ccc(OC)nc4)cc3c2C#CC2(O)CCCCC2)cc1
InChIKey: DHDGFXGBPRUTOT-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 453.54, ALogP 6.23, HBA 5, HBD 1, PSA 64.72, QED 0.37
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: UDJSNPNOMNABSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 3.18, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): COc1cc(Cl)c(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)c(OC)c1
InChIKey: QWZHORXAGMDSSK-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 436.9, ALogP 4.66, HBA 6, HBD 1, PSA 78.27, QED 0.46
Compound (SMILES): CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O
InChIKey: IDQMTEPYSNNHKH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.61, ALogP 5.17, HBA 4, HBD 1, PSA 83.55, QED 0.35
Compound (SMILES): CC(C)NC[C@@H](O)COc1ccccc1-n1cccc1
InChIKey: XVTVPGKWYHWYAD-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 274.36, ALogP 2.21, HBA 4, HBD 2, PSA 46.42, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1
InChIKey: UACNIAZCQIDPDL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.59, ALogP 5.29, HBA 6, HBD 1, PSA 69.68, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(c2nnc(-c3ccccc3)o2)c2ccc(F)cc2Cl)cc1
InChIKey: RZWOQEIUDSQONL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.9, ALogP 6.85, HBA 4, HBD 1, PSA 50.95, QED 0.37
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)Nc4ccccc4F)ccc3n2)cc1
InChIKey: DYYAKJQKMQTNNM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.46, ALogP 4.27, HBA 6, HBD 1, PSA 68.52, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1
InChIKey: FBJFSJTUMFIWGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.5, ALogP 4.64, HBA 3, HBD 2, PSA 71.19, QED 0.69
Compound (SMILES): COc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(SC)cc2)c1
InChIKey: NIRBBYNBZCGFJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 428.56, ALogP 5.69, HBA 3, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): Cc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3s2)c(C)c1
InChIKey: BLONXUJRZCUFTO-NBVRZTHBSA-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 450.52, ALogP 5.78, HBA 7, HBD 0, PSA 80.28, QED 0.32
Compound (SMILES): Cn1ccc2cc(-c3ccc4ncnc(NCc5cccnc5)c4c3)ccc21
InChIKey: KWOHHJGCCCBKDG-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 365.44, ALogP 4.8, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): Cc1ccc(-c2c(CN3CCN(c4cc(C)ccc4C)CC3)csc2C)cc1
InChIKey: VSAKWVFLBUIVMS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.6, ALogP 5.97, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)cc1
InChIKey: UNPBWKPDNCMBEJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.52, ALogP 3.71, HBA 4, HBD 2, PSA 87.63, QED 0.82
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1.O=C(O)C(F)(F)F
InChIKey: RXSHQOKCENGRBC-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 349.43, ALogP 3.29, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1cccc(C(=O)Nc2nc3ccccc3s2)c1=O
InChIKey: DRQGKGFBVDCVSD-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 375.45, ALogP 4.07, HBA 5, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1ccc(CNc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1
InChIKey: BHBBVBYLEMPERZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.43, ALogP 4.35, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Fc1ccc(-c2nc(Nc3cccc(C(F)(F)F)c3)nc3c2COc2ccccc2-3)cc1
InChIKey: RYVCKAWPFAJMHZ-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 437.4, ALogP 6.6, HBA 4, HBD 1, PSA 47.04, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(-c2[se]c3ccccc3c2I)cc1
InChIKey: XBVJLQHCBXTANQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.09
Compound (SMILES): CN(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: BZPYCCIXDUQYIC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 4.1, HBA 5, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(N3CCN(c4ccccc4)CC3)ccc2=O)cc1F
InChIKey: DLRPARKKGOYKKV-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 421.48, ALogP 2.66, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): CCN(C(=O)CN1C(=O)c2ccccc2Sc2ccc(C(=O)OC)cc21)c1cccc(C)c1
InChIKey: DRRPCLHFCJOVKR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 460.56, ALogP 4.95, HBA 5, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): CCC(Sc1nnc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)n1)C(=O)NC1CCCC1
InChIKey: UUENRJZSRSWLJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 538.67, ALogP 5.17, HBA 9, HBD 1, PSA 104.69, QED 0.33
Compound (SMILES): CCOC(=O)OCC1OC(c2ccccc2)C=CC1Oc1ccc2oc(=O)cc(C)c2c1
InChIKey: SPJFYKLOOCXPLT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 436.46, ALogP 4.72, HBA 7, HBD 0, PSA 84.2, QED 0.31
Compound (SMILES): O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4
InChIKey: XGVJWXAYKUHDOO-SRMUXQRQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 0.75, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
InChIKey: LTZQIBKHNDIZHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.36, ALogP 2.25, HBA 6, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIKey: WMBQKFZMFSMHHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.56, ALogP 3.94, HBA 4, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIKey: FZBAMBKNOAPLID-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35864 nM (pChEMBL 4.445000171661377)
Descriptors: MW 377.24, ALogP 2.65, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cncnc2n1C1CC1
InChIKey: VRCQXAYIACANPN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.34, ALogP 2.31, HBA 5, HBD 0, PSA 60.67, QED 0.74
Compound (SMILES): CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIKey: OZUJQJJXIMJWJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.01, ALogP 4.06, HBA 9, HBD 1, PSA 100.27, QED 0.27
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC(C)C3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: YPVDQAZIKVYBHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.72, ALogP 4.36, HBA 7, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): Cl.O.O.O=C1CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5
InChIKey: RMRRPHDKLROLJJ-RJPGMKPPSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): COc1cc(-c2noc(C)c2C#Cc2ccsc2)cc(OC)c1OC
InChIKey: AMGMWSVZHISWEC-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 355.42, ALogP 4.14, HBA 6, HBD 0, PSA 53.72, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(Nc3ccc(C)cc3)sc(C(=O)c3ccc4c(c3)OCO4)c2N)cc1
InChIKey: RBHGNGLUFSHMDI-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 522.6, ALogP 5.18, HBA 9, HBD 2, PSA 116.95, QED 0.32
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: SYNIXMHNTKWUFN-QMMMGPOBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  23880 nM (pChEMBL 4.622000217437744)
Descriptors: MW 433.07, ALogP 4.59, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): Cc1ccccc1NCc1nc2ccccc2n1CCOc1ccccc1
InChIKey: ZBZPFNXCRPUBFZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 357.46, ALogP 5.04, HBA 4, HBD 1, PSA 39.08, QED 0.5
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2C(c2cccs2)N(c2ccc(Cl)cc2)C3=O)cc1
InChIKey: COXZCPOBFRGWHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.91, ALogP 5.85, HBA 3, HBD 1, PSA 48.99, QED 0.46
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(C)(C)C)c(C)n3n2)cc1
InChIKey: GMCSQCMOIOLESJ-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 372.49, ALogP 3.48, HBA 6, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COC(=O)N1CC=CC1(C)C(=O)NCC1CC1
InChIKey: IIDDORVEWPNVGX-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 238.29, ALogP 0.91, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: MKBTVTFYTPRUQW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.5, ALogP 5.39, HBA 5, HBD 1, PSA 85.61, QED 0.41
Compound (SMILES): CC(C)Cc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)nc2s1
InChIKey: UGAPEZHGYIVHEP-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.59, ALogP 4.28, HBA 8, HBD 1, PSA 102.66, QED 0.35
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)c(OC)c1
InChIKey: AYGHTCXPRYESOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 4.65, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
InChIKey: VQVNCPSPZCGTCS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.37, ALogP 2.07, HBA 8, HBD 1, PSA 120.28, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1Cl
InChIKey: XTAZOIHSUHAENJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.97, ALogP 3.62, HBA 6, HBD 1, PSA 101.62, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)cc1
InChIKey: MUHKRLAUZCWQAS-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.55, ALogP 3.23, HBA 7, HBD 1, PSA 102.68, QED 0.55
Compound (SMILES): COC(=O)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: LMJLOYRDIHTHAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.38, ALogP 2.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: LDVROMXQDNAZMB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized analogues. (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen (S1P4 antagonists).), 2332 (Dose response screen (S1P4 antagonists)), 1510 (Primary screen (S1P4 antagonists).), 1853 (Summary AID (S1P4 antagonists).), 1692 (Dose response screen (S1P4 antagonists).)]
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 346.21, ALogP 5.81, HBA 2, HBD 1, PSA 42.24, QED 0.65
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)cc1C
InChIKey: FZTWUVSXMSETLT-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 405.52, ALogP 5.04, HBA 4, HBD 1, PSA 63.47, QED 0.52
Compound (SMILES): COc1cc(C)c(CC/C(C)=C/C=C/C(C)=O)c(C)c1C
InChIKey: ADLAXAQVHBFING-AVPQAVFTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 286.42, ALogP 4.64, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CCCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCCN(CC)CC
InChIKey: PDWJTSPUWUEWCZ-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 408.59, ALogP 5.14, HBA 6, HBD 1, PSA 58.87, QED 0.42
Compound (SMILES): CCOc1ccc(/C=C(\C#N)C(=O)Nc2sc3c(c2C(=O)OC)C(C(=O)OC)CC3)cc1OC
InChIKey: NPACDYJVJINSSN-GXDHUFHOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.53, ALogP 3.69, HBA 9, HBD 1, PSA 123.95, QED 0.34
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(N(CC)CC)cc3)s2)cc1.[Cl-]
InChIKey: HJTDPUPPLWDTDW-UHFFFAOYSA-M
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 5479 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.61, ALogP 6.24, HBA 4, HBD 1, PSA 32.04, QED 0.34
Compound (SMILES): Cc1ccccc1-n1c(/C=C/c2ccc(O)cc2)nc2ccccc2c1=O
InChIKey: PQUZIARZYGKQEF-NTCAYCPXSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 4.57, HBA 4, HBD 1, PSA 55.12, QED 0.59
Compound (SMILES): Cc1ccc(-n2ncc3c(SCC(N)=O)ncnc32)cc1C
InChIKey: KZFSNOSQSHEVGZ-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 313.39, ALogP 2.01, HBA 6, HBD 1, PSA 86.69, QED 0.59
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1C1CC1
InChIKey: LNDNDZZATLIMEI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.73, ALogP 2.84, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): CC(C)c1ccc(Nc2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)cc1
InChIKey: ZLCUPARGRYBRSX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.53, ALogP 6.07, HBA 3, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: DQCHQMBZHFBFNQ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.34, ALogP 3.33, HBA 7, HBD 2, PSA 111.86, QED 0.54
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C1=O
InChIKey: JRWHGOIVBIXHMI-YMRRFEDISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 478.54, ALogP 1.08, HBA 9, HBD 3, PSA 142.03, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c1
InChIKey: GOCFMEBTZLSFAL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.54, ALogP 4.16, HBA 5, HBD 1, PSA 54.04, QED 0.6
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(C4CC4)c3n2)CC1
InChIKey: WOEVJXLTNFYPKP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.34, ALogP 0.27, HBA 7, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3nn(-c4ccc(OC)cc4)nc3c2)cc1
InChIKey: KOPICZOAYBFUMG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.43, ALogP 3.46, HBA 7, HBD 1, PSA 87.5, QED 0.51