lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C(C)(C)C)CC[C@@H]2c2ccccc2)cc1
InChIKey: MONPOCASPAGPNP-NNWRFLSQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.56, ALogP 5.7, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1Cl
InChIKey: JUSJZEPTTHMFOD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.79, ALogP 2.58, HBA 6, HBD 1, PSA 82.33, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc32)cc1
InChIKey: UKZUVBOBQKBNPL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 592.61, ALogP 3.85, HBA 9, HBD 2, PSA 129.89, QED 0.27
Compound (SMILES): COc1cc(-c2nc3[nH]cnn3c2Nc2ccc(C(C)C)cc2)ccc1O
InChIKey: IOTPAEUIRJBBFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.42, ALogP 4.31, HBA 6, HBD 3, PSA 87.47, QED 0.49
Compound (SMILES): Cc1cc2ccc(=O)oc2cc1OC[C@@H](O)C(C)(C)O
InChIKey: XJMBBROBLMVDFP-CYBMUJFWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 278.3, ALogP 1.61, HBA 5, HBD 2, PSA 79.9, QED 0.83
Compound (SMILES): COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl
InChIKey: MKSVFGKWZLUTTO-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 471.52, ALogP -0.79, HBA 11, HBD 4, PSA 160.88, QED 0.33
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(C)o2)cc1
InChIKey: QCPRPUDBAGNXBO-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 472.01, ALogP 4.21, HBA 5, HBD 0, PSA 72.64, QED 0.5
Compound (SMILES): N#Cc1cccc(NC(=O)N2CC3(CCN(C(=O)c4ccco4)CC3)C2)c1
InChIKey: UAGOFTOAYXBMTN-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 2.92, HBA 4, HBD 1, PSA 89.58, QED 0.89
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCCCOc2cc(C)ccc2C)CC1=O
InChIKey: RFJBQDLSPKQFMX-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 497.64, ALogP 6.43, HBA 5, HBD 0, PSA 56.59, QED 0.24
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccncc3)C2)C1
InChIKey: MXIWXHVXCBUHOM-SFHVURJKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.38, ALogP 2.81, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: MGSKSMISRGKKRO-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 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(-c2ccccc2[C@H]2[C@@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)cc1
InChIKey: MIRBLGAOWVRILZ-YGLGWZAOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.56, ALogP 6.27, HBA 2, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3C(F)(F)F)cc21
InChIKey: KQXSPINWJOSGMQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.52, ALogP 5.5, HBA 5, HBD 2, PSA 71.3, QED 0.51
Compound (SMILES): O=C(CSc1nccn1Cc1ccccc1)Nc1nc2ccccc2s1
InChIKey: AUKQQQADWMRAEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.5, ALogP 4.27, HBA 6, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): COc1cccc(/C=C/c2nc(C#N)c(NCCN(C)C)o2)c1
InChIKey: DNTPXLDGAWDRAG-BQYQJAHWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.37, ALogP 2.7, HBA 6, HBD 1, PSA 74.32, QED 0.85
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.O=C([O-])[C@@H](O)[C@@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@@H](O)C(=O)O
InChIKey: HSMKTIKKPMTUQH-RYOVOSQWSA-L
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4ccco4)C3)C2)cc1
InChIKey: KJXPLRHAJDJIBT-NRFANRHFSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.43, ALogP 3.28, HBA 4, HBD 0, PSA 60.48, QED 0.85
Compound (SMILES): CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@@H]1NCCc2cc(O)c(OC)cc21.Cl.Cl.O.O.O.O.O.O.O
InChIKey: DFAXGZYTCIFHEW-CZBOORPZSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.62, ALogP 4.64, HBA 6, HBD 2, PSA 63.19, QED 0.65
Compound (SMILES): COc1cccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)c1
InChIKey: HIFLRTXPVVDUDK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 341.41, ALogP 5.36, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1ccccc1OC[C@H](O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
InChIKey: XKLMZUWKNUAPSZ-HXUWFJFHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.55, ALogP 2.31, HBA 6, HBD 2, PSA 74.27, QED 0.64
Compound (SMILES): c1cncc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QNQZGEQPXVSUOZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C
InChIKey: CBQRSKMWUASQDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 445.57, ALogP 2.81, HBA 7, HBD 2, PSA 118.28, QED 0.64
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
InChIKey: COIGKRMQVNURRO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.32, ALogP 4.61, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1cc(NC(C)CCCNC(C)C)c2ncccc2c1OC.O=C(O)C(=O)O
InChIKey: GYBWDZPQFOLZTD-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.46, ALogP 3.83, HBA 5, HBD 2, PSA 55.41, QED 0.68
Compound (SMILES): Cc1cnc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)cn1
InChIKey: IIPNHNYLSPMLRL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 2.58, HBA 7, HBD 1, PSA 82.05, QED 0.79
Compound (SMILES): N#CCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: CQODUNSPKYALJO-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.82, ALogP 4.35, HBA 7, HBD 0, PSA 93.69, QED 0.48
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](CCO/N=C(\C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)C=C[C@@H]1OC(C)=O
InChIKey: VASUPCKMVCFTTK-KKBMKLACSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 673.76, ALogP 5.04, HBA 11, HBD 0, PSA 128.18, QED 0.05
Compound (SMILES): COc1ccc(CNc2nc3c(-c4cccc(F)c4)nnn3c3ccccc23)cc1
InChIKey: ATIHTZKGTIYKDM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.43, ALogP 4.7, HBA 6, HBD 1, PSA 64.34, QED 0.46
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: PSKSATYLWFPWSW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.57, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): Cc1c(O)c(O)cc2c1oc1c3ccccc3oc(=O)c21
InChIKey: YVPJUHAYXXDOPT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.25, ALogP 3.41, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c1
InChIKey: VFQSKMGRKKELJV-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 388.47, ALogP 3.21, HBA 6, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1nc2ccccc2[nH]1
InChIKey: LVDVUODDJZSXRJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.29, ALogP 2.63, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)C3)c(C)o2)cc1
InChIKey: IZGZWVVFFWOPDG-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 521.11, ALogP 5.74, HBA 5, HBD 0, PSA 52.82, QED 0.41
Compound (SMILES): C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIKey: WKRLQDKEXYKHJB-ZVZYQTTQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NCCCCN(CC)CC)nc(C)nc21
InChIKey: OOUSSMDEUUJWTE-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 412.56, ALogP 4.88, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): Cc1nc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2s1
InChIKey: UTTFFDFRBMUFAV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.38, ALogP 5.05, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): COc1ccccc1CCn1c(=O)cnc2cncnc21
InChIKey: RDYXUOMIVUWDEF-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 282.3, ALogP 1.44, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): CCCCN(CC)C(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIKey: WADNHCLQYQJJGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.52, ALogP 5.08, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): COc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIKey: KMACGYJVKXHEGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 5.05, HBA 4, HBD 1, PSA 47.04, QED 0.57
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(C(=O)N(C)C)cc4)n3)c2c1
InChIKey: JNANJIVLQNCSHM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.5, ALogP 3.99, HBA 5, HBD 2, PSA 83.14, QED 0.48
Compound (SMILES): Cc1cccc(C(CC(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2)c1O
InChIKey: JTZNJIRJPTVSPF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 413.56, ALogP 5.85, HBA 2, HBD 2, PSA 49.33, QED 0.51
Compound (SMILES): CN(Cc1ccco1)c1ccnc(-c2cccc(NS(C)(=O)=O)c2)n1
InChIKey: ZOLHFLIJGOZLDN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 2.74, HBA 6, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: SNLMTJVYLGLPNX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.55, ALogP 2.72, HBA 9, HBD 0, PSA 76.38, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: AORLGWAPCLPIDT-FQEVSTJZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 543.67, ALogP 3.85, HBA 7, HBD 4, PSA 151.51, QED 0.33
Compound (SMILES): CNc1ncnc2ccc(-c3ccccc3OC)cc12
InChIKey: NKCAMMYDMNRMNZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 265.32, ALogP 3.35, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): COc1ccccc1CN1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: FWQAEFUWPIQCEW-QFIPXVFZSA-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 365.48, ALogP 3.22, HBA 4, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(c3ccncc3)C2)CC1
InChIKey: XAKJCABOGDOSPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.43, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)o1
InChIKey: UUQAPKAVWRVCDJ-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.81, ALogP 4.69, HBA 3, HBD 3, PSA 73.82, QED 0.5
Compound (SMILES): Cc1cccc(CNc2ccnc(-c3ccccc3Cl)n2)c1
InChIKey: DAEHSVNGOQRJTE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 309.8, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): C/C(O)=C(/C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-SOFGYWHQSA-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 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1.O
InChIKey: WKJGTOYAEQDNIA-LFJCUVTJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4OC2/C(=N/N=C2\CCC4(O)C6Cc7ccc(O)c8c7C4(CCN6CC=C)C2O8)CCC3(O)C1C5
InChIKey: AJPSBXJNFJCCBI-DBMXBCQFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 650.78, ALogP 3.28, HBA 10, HBD 4, PSA 130.58, QED 0.29
Compound (SMILES): Cc1ccc(O)c(C2=Nc3ccccc3N=C(c3cccc(F)c3)C2)c1
InChIKey: INTMPPVHJFEXKT-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 344.39, ALogP 5.49, HBA 3, HBD 1, PSA 44.95, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)c3cccn3c3ccccc32)c1C
InChIKey: YKMACDSLHPTONP-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 345.4, ALogP 3.51, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(Nc3ccc(F)cc3)n2)cc1
InChIKey: ASHLILDDDYQEIB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.37, ALogP 3.73, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1cccc(-c2nc(NC3CC3)c3ccccc3n2)c1
InChIKey: QVBIBGCQGHDTOQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.35, ALogP 3.88, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
InChIKey: XEMAOPQULCODAI-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.45, ALogP 2.14, HBA 7, HBD 0, PSA 73.14, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
InChIKey: KYJLJOJCMUFWDY-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 locus: Cytotoxicity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 308.26, ALogP -1.04, HBA 10, HBD 4, PSA 188.3, QED 0.31
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(F)c3)c2=O)OCO4)cc1
InChIKey: WUDPORGNKIYYHN-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 475.48, ALogP 4.13, HBA 7, HBD 2, PSA 90.82, QED 0.42
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4)cc3)sc2c1
InChIKey: FUEVBLZZYSVNAP-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 374.47, ALogP 5.29, HBA 4, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): CCCN1C(=O)C(Cc2nc3ccccc3c(=O)n2CC)c2cc(Br)ccc21
InChIKey: FODXMCCZWRYDLC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.34, ALogP 4.26, HBA 4, HBD 0, PSA 55.2, QED 0.6
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: RAHONCRITLMAJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.42, ALogP 3.22, HBA 7, HBD 0, PSA 79.13, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(O)c(Sc2nc3ccccc3s2)c1)c1cc(Cl)ccc1Cl
InChIKey: VYYPZSJBLMVTTB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 483.42, ALogP 6.26, HBA 6, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC(C)CCCN(CC)CC)nc(C)nc21
InChIKey: OVFPZSJJEOMGTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.58, ALogP 5.27, HBA 6, HBD 1, PSA 58.87, QED 0.45
Compound (SMILES): N#Cc1cccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(C3CC3)c2=O)c1
InChIKey: SGYAGRQHAPEYCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.84, ALogP 4.51, HBA 7, HBD 0, PSA 93.69, QED 0.49
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccc(F)cc1
InChIKey: GQMXWZCKYLXJNJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.5, ALogP 4.2, HBA 6, HBD 1, PSA 73.1, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)c2)cc1
InChIKey: WYIWGQFYPGSLSR-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 486.57, ALogP 4.18, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(OCC(=O)[O-])cc1)NC[C@H](O)c1cccc(Cl)c1.[Na+]
InChIKey: SNJIJYKMYQRHRC-ZYJMRSDMSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.84, ALogP 3.06, HBA 4, HBD 3, PSA 78.79, QED 0.64
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)cc(Br)c1OCc1ccccc1
InChIKey: OFFDOUASKKWVSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.33, ALogP 5.74, HBA 4, HBD 2, PSA 50.72, QED 0.45
Compound (SMILES): CC(C)CN1CC[C@@]2(CCCN(C(=O)c3ccco3)C2)C1
InChIKey: BDWJNYKYAPWLSB-KRWDZBQOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.41, ALogP 2.86, HBA 3, HBD 0, PSA 36.69, QED 0.86
Compound (SMILES): c1cncc(CNc2cc(-c3ccc4c(c3)OCO4)ncn2)c1
InChIKey: QBNWTWWPXGKOQM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.32, ALogP 2.88, HBA 6, HBD 1, PSA 69.16, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(SCCCOc3ccccc3)n3[nH]c(=O)cc3n2)cc1
InChIKey: MCXGXJXLWXJVLF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.57, ALogP 4.94, HBA 6, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccncc3)s2)cc1Cl
InChIKey: TVVGFMVPLMLLTK-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 318.79, ALogP 4.01, HBA 6, HBD 1, PSA 59.93, QED 0.79
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: BAPUILBEEZVGFS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.3, ALogP 3.76, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
InChIKey: QYYMAUCYPRLJEW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.8, ALogP 2.49, HBA 7, HBD 0, PSA 87.7, QED 0.71
Compound (SMILES): COc1ccc2c(Sc3ccccc3)c(C(=O)NCCc3ccc(Cl)cc3)[nH]c2c1
InChIKey: BTTUXBWIDGJTDW-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 436.96, ALogP 5.95, HBA 3, HBD 2, PSA 54.12, QED 0.38
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: YOXALMGIRXSESP-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 476.56, ALogP 4.08, HBA 7, HBD 2, PSA 104.65, QED 0.45
Compound (SMILES): COc1cccc(-c2nccc(NCc3ccccc3)n2)c1
InChIKey: XZICCNCHPZTBPK-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 3.76, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1noc2c1CCCCC2
InChIKey: VMLIHUKCMGMZGO-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 324.3, ALogP 4.21, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: XSTWBIYGJKZZCX-FPOVZHCZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  176 nM (pChEMBL 6.754000186920166)
Descriptors: MW 601.7, ALogP 3.41, HBA 9, HBD 4, PSA 177.81, QED 0.15
Compound (SMILES): c1cn(-c2ccnc(-c3ccc4c(c3)OCO4)n2)cn1
InChIKey: PAGHDYFEFCGWHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 2.06, HBA 6, HBD 0, PSA 62.06, QED 0.71
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: FIPIBPFUQQRUJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.54, ALogP 2.92, HBA 8, HBD 0, PSA 73.14, QED 0.47
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccccc3C#N)cc12
InChIKey: JWUCIMHEMUXNFL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.33, ALogP 3.23, HBA 4, HBD 0, PSA 52.81, QED 0.72
Compound (SMILES): Cc1cc(OCC(O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1Cl
InChIKey: SROXPKGJMLHYJK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.33, ALogP 3.86, HBA 4, HBD 1, PSA 35.94, QED 0.81
Compound (SMILES): CN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: LIHCKGZEDBNUJG-HNNXBMFYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COC1C(O)C(C)O[C@@H](OC2CC[C@@]3(C)C4CC[C@]5(C)C(C6=CC(=O)OC6)CC[C@@]5(O)C4CC[C@@H]3C2)C1O
InChIKey: VPUNMTHWNSJUOG-MSXBREHESA-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 534.69, ALogP 3.11, HBA 8, HBD 3, PSA 114.68, QED 0.37
Compound (SMILES): C[C@@H]1C(c2ccccc2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: AKYHORDDIWTBFF-FZKQIMNGSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.29, ALogP 3.66, HBA 5, HBD 0, PSA 62.21, QED 0.75
Compound (SMILES): Nc1ccc(/N=N\c2ccccc2)c(N)n1
InChIKey: QPFYXYFORQJZEC-NXVVXOECSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
InChIKey: DGIGXLXLGBAJJN-GAOPQPCESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 560.73, ALogP 3.29, HBA 8, HBD 4, PSA 141.36, QED 0.22
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2F)cc1
InChIKey: ZCPZTQDBQXOSQV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.46, ALogP 4.88, HBA 3, HBD 2, PSA 75.27, QED 0.51
Compound (SMILES): COc1cccc(CNC(=O)c2oc3ccc4c(c3c2C)C(=O)CC(C)(C)O4)c1OC
InChIKey: SRSGAVIAAHAFMS-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 423.47, ALogP 4.43, HBA 6, HBD 1, PSA 87, QED 0.65
Compound (SMILES): O=C(Nc1onc2c1CCCC2)c1ccc(Cl)cc1
InChIKey: QSVBXRSTCQGGSJ-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 276.72, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.91