lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc(C(=O)N(C)C)cc5)cc34)c2c1
InChIKey: HPZFCOFLSKFTOR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.56, ALogP 5.14, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): Cc1cc(C(=O)NNC(=O)c2sccc2C)c(C)o1
InChIKey: CLNGGTMMWFHHLH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.33, ALogP 2.34, HBA 4, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): Cn1cc(-c2cc3n(n2)CCC(=O)N3CCCC(=O)Nc2ccc(F)cc2F)c2ccccc21
InChIKey: VDQHSBHSDBGJKI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.49, ALogP 4.48, HBA 5, HBD 1, PSA 72.16, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn3ccc(C)cc3n2)cc1
InChIKey: LYFJFTUNFSUVKC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 222.29, ALogP 3.62, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): CC[C@@H](c1ccc2cc(O)ccc2c1)C(C)(C)C(=O)O
InChIKey: OKLBSPJQRWHBMY-HNNXBMFYSA-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 272.34, ALogP 4.15, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CC(=O)c1ccccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: HLJXNWIEUYZYBZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.39, ALogP 4.31, HBA 8, HBD 1, PSA 127.85, QED 0.41
Compound (SMILES): c1ncc(-c2ccc3c(c2)OCO3)c(NCCc2cnc[nH]2)n1
InChIKey: RODALHKTSMJXEL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.33, ALogP 2.25, HBA 6, HBD 2, PSA 84.95, QED 0.75
Compound (SMILES): CN1CCN(c2cc(-c3ccccc3C(F)(F)F)ncn2)CC1
InChIKey: YIEQOCFAYKVWIZ-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@]2(C(=O)CCl)O1
InChIKey: MUQNGPZZQDCDFT-RQHLXXBISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.97, ALogP 3.89, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)cc4)oc3c2)[C@@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: PLEXAABBVJNISH-WNYMMXDLSA-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 684.6, ALogP 2.77, HBA 16, HBD 0, PSA 206.47, QED 0.17
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)N2CCOc3ccccc32)CC1
InChIKey: ZVJHOVKGGLUYHY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.42, ALogP 2.63, HBA 4, HBD 1, PSA 75.02, QED 0.9
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: PPXDDUGYQNQBHS-HXUWFJFHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.89, HBA 7, HBD 1, PSA 81.93, QED 0.48
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCCOC)c(=O)c2c1
InChIKey: VFEKPGOBXOYWCL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.55, ALogP 2.82, HBA 5, HBD 2, PSA 108.57, QED 0.48
Compound (SMILES): COc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ZNXSIUXUSZYFJF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.58, ALogP 4.42, HBA 7, HBD 1, PSA 71.08, QED 0.42
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C
InChIKey: DBPWSSGDRRHUNT-RLLAOZKESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): OCCNCCCOc1cccc(Cl)c1Cl
InChIKey: QVEIRCZEBQRCTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.15, ALogP 2.34, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): O=C(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: QSPVFRDBYAKQLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.88, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)C1
InChIKey: JONWYNZMOVWZQX-UHFFFAOYSA-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  9350 nM (pChEMBL 5.0289998054504395)
Descriptors: MW 527.69, ALogP 2.37, HBA 7, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(C)c1=O
InChIKey: LGMCREIRQVUDBX-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.29, ALogP -0.13, HBA 7, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)c1
InChIKey: COCBXCGBHIQZPF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 432.45, ALogP 4.67, HBA 5, HBD 1, PSA 69.56, QED 0.43
Compound (SMILES): Brc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1
InChIKey: MPKOXFXDJKNRDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.37, ALogP 4.57, HBA 7, HBD 1, PSA 68.77, QED 0.31
Compound (SMILES): C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C
InChIKey: YNVGQYHLRCDXFQ-OROIIQQLSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.44, ALogP 4.31, HBA 1, HBD 1, PSA 20.23, QED 0.52
Compound (SMILES): COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21
InChIKey: PNIHIDOAGBXZAB-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 350.38, ALogP 1.44, HBA 8, HBD 0, PSA 96.93, QED 0.69
Compound (SMILES): CCc1ccccc1NC(=O)CCCn1c(=O)c2cccn2c2ccccc21
InChIKey: YRKLUHNCKAIQIH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.46, ALogP 4.24, HBA 4, HBD 1, PSA 55.51, QED 0.55
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C2/[C@H]3O[C@@H]3[C@@H](O)[C@H]3[C@H]2CCn2c(=O)n(-c4ccccc4)c(=O)n23)cc1
InChIKey: JMHXWPSJVFXBGB-GNZJNUNUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 638.68, ALogP 3.03, HBA 12, HBD 1, PSA 130.97, QED 0.18
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@H]2[C@@H](C)/C=C\[C@@H](C)C(C)C
InChIKey: MECHNRXZTMCUDQ-YCSQGGDKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COc3cc(C)c(Cl)c(C)c3)ccc21
InChIKey: AGSNWFLMAFZPAG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.91, ALogP 6.1, HBA 3, HBD 1, PSA 43.26, QED 0.43
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N4CCN(C)CC4)nc32)cc1
InChIKey: KZCPDXZLFPOQIK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.4, ALogP 0.94, HBA 8, HBD 0, PSA 76.38, QED 0.69
Compound (SMILES): COc1cccc(CN2C(=O)C3(SCC(=O)N3c3ccc(C)c(Cl)c3)c3ccccc32)c1
InChIKey: XSCHHXBKOBQDLT-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 464.97, ALogP 5.14, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): CC(C)c1cc(F)cc2c1C[C@](CCN(C)CCCc1nc3ccccc3[nH]1)(OC(=O)C1CC1)CC2
InChIKey: SYLIICYFBKGBKE-PMERELPUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.65, ALogP 5.96, HBA 4, HBD 1, PSA 58.22, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: UNIHTCFCHVRNCF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.02, ALogP 4.07, HBA 6, HBD 0, PSA 64.31, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1
InChIKey: MTJQRXRXDCWOSG-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 311.3, ALogP 3.15, HBA 5, HBD 2, PSA 97.37, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc4nc(N5CCC(C)CC5)sc4c3)CC2)cc1
InChIKey: CHQCVRDHOXMOLR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Binding affinity to MAGL (unknown origin) by SPR analysis
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 450.61, ALogP 4.5, HBA 6, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): COCc1cc(C)nc2c1C(=O)NC(c1ccc(C)cc1)N2Cc1ccccc1
InChIKey: UFFVTUBESARHQD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 387.48, ALogP 4.29, HBA 4, HBD 1, PSA 54.46, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1F)c1nc(SCc2ccccc2F)ncc1Cl
InChIKey: OVWJHTQIBAHZGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.83, ALogP 4.95, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: NKVBCPCRDJGXDY-FQEVSTJZSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.44, ALogP 3.42, HBA 4, HBD 0, PSA 49.58, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C4CC4)c3n2)CC1
InChIKey: LTRPLLCODTZIDB-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.88, ALogP 2.59, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): CN(C)c1ccc(-c2nccc(NCc3cccs3)n2)cc1
InChIKey: MIQLOUNCEHLUCT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.43, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): COc1ccc(Oc2ncc3ncc(=O)n(Cc4cccs4)c3n2)cc1
InChIKey: CUUHOLVXIUDFAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.4, ALogP 3.1, HBA 8, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): CCOc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCCCCC3)c3ccccc23)cc1
InChIKey: REJABDIKGFAATL-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.59, ALogP 5.17, HBA 5, HBD 1, PSA 54.7, QED 0.36
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)CC3)ccc12
InChIKey: VEZJYLMJOIHBAD-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.5, ALogP 3.7, HBA 5, HBD 1, PSA 97.05, QED 0.58
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: YJALSEIZUVMCKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 570.57, ALogP 5.5, HBA 6, HBD 1, PSA 64.85, QED 0.34
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCNC(=O)c3cnn(-c4ccccc4)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c1
InChIKey: FCNDFKHBBHDXAF-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 600.81, ALogP 5.55, HBA 7, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): COc1ccccc1Nc1c2c(nc3ccc(NC(=O)/C=C/c4cccc(OC)c4OC)cc13)CCCC2
InChIKey: VLORCDRZKICWAO-OBGWFSINSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.61, ALogP 6.53, HBA 6, HBD 2, PSA 81.71, QED 0.26
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1
InChIKey: BGVYRODZDHWAHW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.42, ALogP 3.82, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@H]1C
InChIKey: AQCHWTWZEMGIFD-SNVBAGLBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.84, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)c2cc3c(=O)n(Cc4cccnc4)ccc3nc2C)cc1Cl
InChIKey: PKESADQNQYPTJX-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 434.88, ALogP 4.06, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: BHVDLXGUSIFRSO-FQEVSTJZSA-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 457.42, ALogP 5.25, HBA 3, HBD 0, PSA 36.44, QED 0.58
Compound (SMILES): CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c4c(sc32)CN(C(C)=O)CC4)cc1
InChIKey: YKJDMJLUMXISKF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 532.62, ALogP 3.22, HBA 8, HBD 1, PSA 102.64, QED 0.39
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2
InChIKey: VDBBPHHCHYCBAH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 2.67, HBA 4, HBD 1, PSA 81.37, QED 0.87
Compound (SMILES): CCOc1ccccc1NC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: UGCUBOKNGBSITE-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 365.46, ALogP 4.34, HBA 5, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1ccc(-c2c(C(=O)NCCc3ccccc3)oc(=O)c3ccccc23)cc1
InChIKey: CEPOJXGOOXWUTP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.45, ALogP 4.74, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): CCOC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)n[nH]1
InChIKey: FIINQNLMIJPMOM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.35, ALogP 1.41, HBA 5, HBD 1, PSA 92.36, QED 0.84
Compound (SMILES): CCCCNc1c(-c2ccc(SC(C)CC)c(OC)c2)nc2ccc(C)cn12.O=C(O)C(F)(F)F
InChIKey: SVFQSGBEYBKLMW-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.59, ALogP 6.42, HBA 5, HBD 1, PSA 38.56, QED 0.33
Compound (SMILES): O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc(O)c(O)c1
InChIKey: NDZWKVWFASRGGI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.53, ALogP 3.65, HBA 9, HBD 2, PSA 110.24, QED 0.2
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1
InChIKey: VXSGEGMHHXCRKM-QHCPKHFHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.47, ALogP 5.72, HBA 3, HBD 0, PSA 47.34, QED 0.51
Compound (SMILES): CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1.Cl.Cl
InChIKey: WIMITXDBYLKRKB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.13, ALogP 6, HBA 9, HBD 2, PSA 106.1, QED 0.18
Compound (SMILES): COc1ccc2c3c(cccc13)OC2=O
InChIKey: DDZBPKVTRVAZSF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 200.19, ALogP 2.38, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1c(-c2ccccc2)nc2cccc(C)n12
InChIKey: ADJSCTDTFWOWLN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Pyruvate Kinase M1 Isoform: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 5798.8 nM (pChEMBL 5.239999771118164)
Descriptors: MW 313.4, ALogP 5.36, HBA 3, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): CCOc1ccc(CNC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1
InChIKey: KZSDOHXRLMYCPV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.6, ALogP 5.1, HBA 6, HBD 1, PSA 67.35, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIKey: PPIYTQGNDLXWNZ-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 400.93, ALogP 5.04, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2C)cc1OC
InChIKey: AFONUPYKGCFNNM-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 480.59, ALogP 4.07, HBA 5, HBD 1, PSA 84.94, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Br
InChIKey: NXYZCSQZWARZHL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.24, ALogP 2.94, HBA 3, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): CCOc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn21
InChIKey: PWKWSSQJDQZDNN-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 511.56, ALogP 5.6, HBA 6, HBD 3, PSA 97.28, QED 0.3
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: JKNLKPLDDSJUHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.96, ALogP 4.52, HBA 5, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: UIMWOGPDVLWRPZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.84, ALogP 6.06, HBA 5, HBD 1, PSA 81.16, QED 0.39
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1
InChIKey: GKNUDYMJJAVGFM-JOCHJYFZSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.47, ALogP 3.32, HBA 5, HBD 1, PSA 102.47, QED 0.82
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VCFRHTVSWUZVAE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 4.53, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): [O-][n+]1ccccc1S
InChIKey: FGVVTMRZYROCTH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 127.17, ALogP 0.61, HBA 2, HBD 1, PSA 26.94, QED 0.31
Compound (SMILES): Cc1ccc2nc(N3CCN(C(=O)C4CC4)CC3)sc2c1
InChIKey: ABAJSRSDEOJXGT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.42, ALogP 2.66, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): C[C@](N)(C(=O)O)c1ccc(-c2nnn[nH]2)cc1
InChIKey: OZBFBAYESADVDX-SNVBAGLBSA-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 233.23, ALogP 0.13, HBA 5, HBD 3, PSA 117.78, QED 0.69
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)c1
InChIKey: ZAMWDRSWGMYEDP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 4.62, HBA 5, HBD 2, PSA 84.08, QED 0.36
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)c[nH]1
InChIKey: DGLIPMVYQBOXOY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 1.93, HBA 5, HBD 1, PSA 82.71, QED 0.82
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1cc(F)ccc1F
InChIKey: YIKSNTHQCAVBBV-UHFFFAOYSA-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  1570 nM (pChEMBL 5.803999900817871)
Descriptors: MW 421.36, ALogP 2.51, HBA 7, HBD 1, PSA 111.01, QED 0.43
Compound (SMILES): CC(C)c1cc(C(=O)NCc2ccc(F)cc2)no1
InChIKey: WKMIETSTLSFJKD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.28, ALogP 2.87, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(Nc4ccccc4)nc32)cc1
InChIKey: YFGLPENTQJMNTL-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.39, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): CCN(CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc12)c1cccc(C)c1
InChIKey: GNPJWORYIWEGMP-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 498.63, ALogP 5.95, HBA 6, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)n2nc(SCc3ccccc3)nc2N1
InChIKey: SYFCUMLRJJIFBZ-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 473.63, ALogP 5.87, HBA 7, HBD 2, PSA 71.84, QED 0.34
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cncnc32)c1
InChIKey: YNIXXTIWGNFVPM-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 362.36, ALogP 3.05, HBA 6, HBD 0, PSA 69.9, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)C2=CC(c3ccc(OC)c(OC)c3)=NS(=O)(=O)N2C)cc1
InChIKey: MMZLAMYCGCMSEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 445.5, ALogP 1.89, HBA 6, HBD 1, PSA 106.53, QED 0.7
Compound (SMILES): CC(O)C(C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1
InChIKey: JQYLIGHHVGCTPR-LYRPIDSHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: HSEHBTCEGONKMH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.3, ALogP 5.65, HBA 4, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIKey: OHAPNYMLHXZSOY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.47, ALogP 5.61, HBA 4, HBD 1, PSA 51.22, QED 0.49
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCCc2ccc(Cl)cc2)CC1
InChIKey: WKILECFFWYYKOM-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 500.06, ALogP 4.5, HBA 4, HBD 1, PSA 78.84, QED 0.66
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H]5CC[C@@]4(C)[C@@]3(O5)[C@@H](Br)[C@@H](Br)[C@@]12C
InChIKey: XRRHDGKBIMJRKD-OMEHCBEASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.38, ALogP 6.5, HBA 3, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): COc1ccc(-c2csc(NC(=O)C3=COCCO3)n2)c(OC)c1
InChIKey: SZPSMCDULVWCAX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.38, ALogP 2.65, HBA 7, HBD 1, PSA 78.91, QED 0.89
Compound (SMILES): Cc1ccc2oc(-c3ccc(Cl)cc3)c(O)c(=O)c2c1
InChIKey: YGUYWKUEUMKQAP-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 286.71, ALogP 4.13, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1cncnc1NCc1ccccc1
InChIKey: UQNPQAOVQQCIKL-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 280.33, ALogP 3.36, HBA 5, HBD 1, PSA 63.84, QED 0.79