lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2nncn2c(NCc2ccc(Cl)cc2)c1C
InChIKey: ZTVKAONHJFYFIA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.75, ALogP 3.01, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CC(C)CN1CCc2nc(-c3ccccc3)c3c(c2CC1)COC(C)C3
InChIKey: VVRAOCDAWWHKMB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.51, ALogP 4.27, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: YFVJJKSIOSMYHC-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 472.57, ALogP 5.1, HBA 4, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc(-n3nc(C)c(Cc4ccccc4)c3C)nc2C)cc1
InChIKey: LIHMIIBIZNRLKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.56, ALogP 5.3, HBA 6, HBD 1, PSA 76.88, QED 0.41
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(c1ccc(F)cc1)C2
InChIKey: IIGUBCSMYHCTFE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 369.44, ALogP 4.86, HBA 3, HBD 1, PSA 59.16, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2SCc2ccccc2Cl)cc1
InChIKey: ZTFZUOOCKUHSRB-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 445.95, ALogP 6.02, HBA 6, HBD 0, PSA 73.31, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=O)C2CCN(C(=O)N3CC(C)Oc4ccc(Cl)cc43)CC2)cc1
InChIKey: PQTZRXOEVNDOEC-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 457.96, ALogP 4.8, HBA 4, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nc(C)c(Cc4ccccc4)c(C)n3n2)cc1OC
InChIKey: YJSQTSYMRLVDMJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.56, ALogP 4.08, HBA 8, HBD 1, PSA 90.64, QED 0.39
Compound (SMILES): O=C(COC(=O)Cc1ccc(Cl)cc1)NCc1ccco1
InChIKey: QJGDBTPRQUICAZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.73, ALogP 2.34, HBA 4, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): Cc1ccc(Cn2c(C(=O)Nc3cccc(Cl)c3)cc3sccc32)cc1
InChIKey: TWNCMWNYAZMHQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.9, ALogP 5.97, HBA 3, HBD 1, PSA 34.03, QED 0.46
Compound (SMILES): CCCCN(CCCC)CCNC(=O)Cn1nc(CC)n2c(cc3sccc32)c1=O
InChIKey: DRXBFNGZQUQEOF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.61, ALogP 3.29, HBA 7, HBD 1, PSA 71.64, QED 0.48
Compound (SMILES): CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1
InChIKey: MJLAGQAYEAVLGC-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 463.56, ALogP 4.6, HBA 6, HBD 0, PSA 74.6, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: WNOQJCSZGCKQKH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.95, ALogP 4.91, HBA 4, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCC2(CCNCC2)C1
InChIKey: SSQOBOCFNVHOAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.37, ALogP 2.82, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): N=C(N)N/N=C(/c1ccccc1)c1ccc(O)cc1O
InChIKey: RUPHXHIMLGNAQP-LGMDPLHJSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.29, ALogP 1.33, HBA 4, HBD 5, PSA 114.72, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: WPZQBTWWOSZAOV-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 467.35, ALogP 5.21, HBA 3, HBD 1, PSA 66.48, QED 0.54
Compound (SMILES): CCOC(=O)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: CDTBMPSOZQXMBI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.45, ALogP 5.01, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): O=C(NCC1CCCCC1)C1(CC2CC(c3cccc(Br)c3)=NO2)CCNCC1
InChIKey: JWAWTMWKNWPVAO-UHFFFAOYSA-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18092 nM (pChEMBL 4.739999771118164)
Descriptors: MW 462.43, ALogP 4.4, HBA 4, HBD 2, PSA 62.72, QED 0.66
Compound (SMILES): O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)Nc1ccc(F)c(Cl)c1
InChIKey: LHSANZHMSAIADU-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 392.84, ALogP 3.16, HBA 6, HBD 1, PSA 76.88, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(C)cc2)cc1
InChIKey: DGYTVLWPERCVFT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 485.54, ALogP 4.54, HBA 5, HBD 1, PSA 96.02, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cnc3ccccc3n2)cc1
InChIKey: KINUCWHRJPFQQY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)cc1
InChIKey: GZZMJRAAJWWVJG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 480.53, ALogP 3.39, HBA 9, HBD 1, PSA 100.78, QED 0.41
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)[C@@H]1CCN2C(=O)CCC[C@H](C3)[C@H]12
InChIKey: TZUJMMJCXKXHNA-LRAJWGHMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.45, ALogP 4.33, HBA 1, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c1
InChIKey: ZKIIQSMMZDNZMY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.53, ALogP 3.4, HBA 6, HBD 1, PSA 84.42, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccccc4C#N)c(C)n3n2)cc1
InChIKey: ZRFOVHBQBUQURM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 460.52, ALogP 2.94, HBA 8, HBD 2, PSA 121.41, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)c(Cl)c1
InChIKey: OHAADEQTFPGMSG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.94, ALogP 5.44, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: LKPONYANYMRSRU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 445.54, ALogP 2.45, HBA 6, HBD 2, PSA 110.41, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccccn2)oc2ccc(Br)cc12
InChIKey: WRBHECUQJVZNHY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.17, ALogP 4.15, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCN(CC)c1ccc(C(=O)NCc2ccc3c(c2)CCN3C(C)=O)cc1
InChIKey: IZMDMWYKVLRJEO-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 365.48, ALogP 3.37, HBA 3, HBD 1, PSA 52.65, QED 0.85
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(-c3ccccc3)c2n1
InChIKey: BRXSMOWDBPZRIA-UHFFFAOYSA-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 361.38, ALogP 3.05, HBA 6, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IAUBLRDIGPEBCU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 433.51, ALogP 4.54, HBA 8, HBD 1, PSA 83.09, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3nc(C)ccc3c2=O)cc1
InChIKey: QMTDXSZKPAWAPI-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 469.5, ALogP 3.65, HBA 7, HBD 1, PSA 99.52, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2nc3n(n2)C(c2ccccc2)C=C(c2ccccc2)N3)cc1
InChIKey: GISAAHUMUCSFQM-SAPNQHFASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.51, ALogP 4.99, HBA 6, HBD 2, PSA 81.07, QED 0.41
Compound (SMILES): COc1cc2[nH]c(C(=O)Nc3ccc(F)cc3)cc2c(OC)c1OC
InChIKey: SPRDRUCIKUWWDT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.34, ALogP 3.59, HBA 4, HBD 2, PSA 72.58, QED 0.74
Compound (SMILES): COCCCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O
InChIKey: GTIMFOOPEYPNNO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.59, ALogP 4.06, HBA 7, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1
InChIKey: BTNBCAOIQUPYKQ-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 388.49, ALogP 5.6, HBA 4, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): Cc1ccc(-c2c(C)nn3c(N4CCOCC4)cc(C)nc23)cc1
InChIKey: ANYHXEUMKUBVPX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.41, ALogP 3.16, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(Cc3cccs3)c2n1
InChIKey: KBKLNWIBNAKHCL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.51, ALogP 3.89, HBA 8, HBD 1, PSA 77.63, QED 0.47
Compound (SMILES): c1ccc(CNc2cc(-c3cccnc3)ncn2)cc1
InChIKey: PMMBZJPBKNUKLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 262.32, ALogP 3.15, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: SIGUESLDUAWFPE-UMTXDNHDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.66, ALogP 5.07, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIKey: OOJZIUINPZKWGL-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  10356 nM (pChEMBL 4.985000133514404)
Descriptors: MW 458.58, ALogP 2.56, HBA 5, HBD 1, PSA 90.03, QED 0.69
Compound (SMILES): COc1ccc2oc(C(=O)Nc3nnc(C)s3)c(C)c2c1
InChIKey: WXIBRVKCXDEBJG-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 303.34, ALogP 3.16, HBA 6, HBD 1, PSA 77.25, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2cccc(F)c2)cc1
InChIKey: IKJZPZSLIGICJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.49, ALogP 5.2, HBA 5, HBD 1, PSA 75.29, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN/C(=N\C(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1
InChIKey: ZBPVDNTXOROCHW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.55, ALogP 4.03, HBA 5, HBD 3, PSA 113.52, QED 0.27
Compound (SMILES): Cc1c(Cl)cccc1Nc1sc(C(=O)c2ccccc2)c(N)c1S(=O)(=O)c1ccccc1
InChIKey: UYQNTNDIZMZLCT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.01, ALogP 6.1, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: MMZNBZBLLZOHQC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.82, ALogP 3.62, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CC(C)CCNC(=O)CSc1nc2ccccc2nc1Cc1ccccc1
InChIKey: ZEWHYWZZHMTRHR-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 379.53, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.59
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1
InChIKey: AUOBSCCHDAJAOI-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 434.56, ALogP 5.77, HBA 4, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Cc1nnc(NC(=O)c2ccc3nccnc3c2)s1
InChIKey: ABJZAXABMNWLTM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.31, ALogP 2.04, HBA 6, HBD 1, PSA 80.66, QED 0.77
Compound (SMILES): O=C(c1cc2cc3ccc(Cl)cc3nc2o1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: RTRGLMZNWQRGIF-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 426.3, ALogP 5.25, HBA 4, HBD 0, PSA 49.58, QED 0.44
Compound (SMILES): CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1
InChIKey: ZPGBVJCFYXQRPR-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 454.55, ALogP 4.32, HBA 5, HBD 1, PSA 84.94, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1/N=N\c1ncc[nH]1
InChIKey: IXQGZPLNCYHNKT-PFONDFGASA-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 236.66, ALogP 3.49, HBA 4, HBD 1, PSA 62.63, QED 0.83
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)CC2)c1
InChIKey: WOOQDVOTTDGQBP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 432.57, ALogP 4.63, HBA 4, HBD 1, PSA 57.58, QED 0.65
Compound (SMILES): N#CCCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: ZDKLPRPRLAMCPI-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 58465 nM (pChEMBL 4.230000019073486)
Descriptors: MW 313.36, ALogP 3.96, HBA 4, HBD 0, PSA 50.84, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)C(C)n2nc(C)n3c(cc4sccc43)c2=O)cc1
InChIKey: SSLVKMPMNSBUMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.47, ALogP 3.2, HBA 6, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)OCC
InChIKey: YSOKEMXJKBBCOI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 460.55, ALogP 3.89, HBA 7, HBD 0, PSA 98.82, QED 0.45
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NC1CCCCC1
InChIKey: UCSSHHKPCOPOFB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  321 nM (pChEMBL 6.493000030517578)
Descriptors: MW 391.42, ALogP 2.04, HBA 7, HBD 1, PSA 111.01, QED 0.45
Compound (SMILES): COc1cc(C)c(CNCCc2c[nH]c3ccccc23)cc1C.O=C(O)C(=O)O
InChIKey: HALYDUNWFXRVEL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 308.43, ALogP 4.13, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): CCN(C(=O)Cn1nnc2sc3c(c2c1=O)CCC(C(C)(C)C)C3)c1cccc(C)c1
InChIKey: YMZBKGVOWQRRHV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.6, ALogP 4.37, HBA 6, HBD 0, PSA 68.09, QED 0.61
Compound (SMILES): CCN(CC)CCn1c(-c2ccccc2)cs/c1=N\c1ccccc1
InChIKey: IPNLKYHAOUKDJV-DQRAZIAOSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 351.52, ALogP 4.79, HBA 4, HBD 0, PSA 20.53, QED 0.6
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3ccccc3F)sc1CC2
InChIKey: BEKCVMYOHPLMTB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 354.41, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1cccc(-c2nccc(NCc3cccnc3)n2)c1
InChIKey: YLJVDZXEBWCBQE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(C(c3ccccc3)c3ccccc3)C2)C1
InChIKey: KLXLEEUAVXZVRA-QFIPXVFZSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.55, ALogP 3.52, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): O=C(c1csnn1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: KTVVPAOUUYLHPB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 342.47, ALogP 3.06, HBA 5, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)Nc1ccc(Br)cc1
InChIKey: JQYYLGOGKIZGLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 433.31, ALogP 5.27, HBA 3, HBD 1, PSA 51.1, QED 0.44
Compound (SMILES): COc1ccccc1OCC(=O)NCCS(=O)(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: XROGVXBIBSFLEM-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 463.56, ALogP 1.35, HBA 7, HBD 1, PSA 97.41, QED 0.57
Compound (SMILES): Cc1ccc(N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(CCc3ccccc3F)C2=O)cc1
InChIKey: KPKLYBZPXHOLED-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 463.48, ALogP 4.68, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): c1ccc2c(NCCN3CCOCC3)nc(-c3ccoc3)nc2c1
InChIKey: MXLXDMHTXNZALQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): COC(=O)C1=C(C)N(CC2CC2)C(NCc2cc(OC)c(OC)c(OC)c2)=N[C@H]1c1ccccc1
InChIKey: YEZAMMMPHOQTIA-DEOSSOPVSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 479.58, ALogP 4.07, HBA 8, HBD 1, PSA 81.62, QED 0.54
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccc2C1=O
InChIKey: HUVUREKDBGDKOK-GPBZHFFBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 545.54, ALogP 3.75, HBA 8, HBD 1, PSA 120.83, QED 0.42
Compound (SMILES): O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: XIBASXIWYDVLMO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.46, ALogP 3.07, HBA 7, HBD 0, PSA 84.47, QED 0.45
Compound (SMILES): Cc1cccc2c1-c1sc(C(=O)Nc3ccccc3C(N)=O)cc1CO2
InChIKey: HOSAOSJYNFYWHE-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.43, ALogP 3.97, HBA 4, HBD 2, PSA 81.42, QED 0.74
Compound (SMILES): CCOC(=O)CNC(=O)Nc1cc(C(=O)NCc2cccc(F)c2)ccc1N1CCCC1
InChIKey: OOHKAIXHBFLJIK-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 442.49, ALogP 3.04, HBA 5, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C=Cc1ccc(Cn2c(C(=O)O)c(CNCc3cc(OC)ccc3OC)c3ccc(C)cc32)cc1
InChIKey: SASTZZZRLWTYMI-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 470.57, ALogP 5.65, HBA 5, HBD 2, PSA 72.72, QED 0.31
Compound (SMILES): CCOC(=O)CSc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1
InChIKey: ZWIVVGNJINJZCS-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 386.5, ALogP 4.51, HBA 6, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc3c(c2)CCN3C(=O)c2ccccc2)c1
InChIKey: HAKVCSNBBJORAH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.47, ALogP 4.22, HBA 3, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1
InChIKey: PECZARIAKFETTR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 435.53, ALogP 4.09, HBA 8, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccccc3Cl)n2)cc1C
InChIKey: CVNHKGROXJJUDN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 381.86, ALogP 4.38, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccccc4)cs3)c(=O)[nH]c2C1
InChIKey: QOUVOJQTLAEITJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.44, ALogP 4.32, HBA 4, HBD 1, PSA 62.82, QED 0.75
Compound (SMILES): CCc1ccc2occ(CC(=O)Nc3ccc(OC)c(Cl)c3)c2c1
InChIKey: AUDMTOZEHQQLPA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.81, ALogP 4.84, HBA 3, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1
InChIKey: KSFULINLCSKFML-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.45, ALogP 5.7, HBA 3, HBD 1, PSA 59.31, QED 0.46
Compound (SMILES): COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC(C)=O)c1)C2=O
InChIKey: BXJAMTIXSSLKAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.37, ALogP 3.06, HBA 6, HBD 0, PSA 71.06, QED 0.61
Compound (SMILES): Cc1ccc(-n2ncc3c(NC4CCCCCC4)ncnc32)cc1
InChIKey: LDKPYTGISMRUGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.43, ALogP 4.26, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O
InChIKey: RIRGCFBBHQEQQH-LNEKFLOWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 0.48, HBA 9, HBD 4, PSA 125.55, QED 0.48