lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(OCCCCCn2ccnc2)c1
InChIKey: MGRHNVRMNBVYCG-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.34, ALogP 3.44, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Br.Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: MHANZVRGTZNWGZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 255.14, ALogP 3.15, HBA 3, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2n1C
InChIKey: YZQQOOJLHUZTNR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.31, ALogP 3.33, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CC1N(P(=O)(c2ccccc2)c2ccccc2)CC(O)(c2ccccc2)CC12CC2
InChIKey: FNLHLKPQZWPTTK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.49, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)c1
InChIKey: WVFPPHIGFIIWSI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.39, ALogP 4.24, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: RMCVPFPCKDTWRN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.72, ALogP 2.91, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O
InChIKey: VCNDHJFYRZQMHX-KPKJPENVSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.32, ALogP 3.07, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C
InChIKey: TZFWFKLCIVBBOL-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12
InChIKey: IWHVQDMXIYIHCP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.37, ALogP 4.84, HBA 5, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): c1ccc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: DLOZQOYWXVDIMO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cccc(CNc2cnc3ccccc3c2)c1O
InChIKey: URECQWPVUBWLLE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CC2=CCCCC2)s1
InChIKey: VPWXRXYKNADFAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.3, ALogP 5.53, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: XMAFTFIGOJVYSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.83, ALogP 4.42, HBA 2, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIKey: OYMZSGKOYWWZDC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.19, ALogP 5.08, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1
InChIKey: UVZAQKMDOJJJTA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 248.33, ALogP 2.29, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1
InChIKey: NNLHCQFFYNKDGS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.48, ALogP 5, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1c(OCC(=O)OC(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JVFGOVGADBUNEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): c1ccc(-c2c3c4ccccc4nc-3[nH]c3ccccc23)cc1
InChIKey: KPPCVMBPGWESIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.36, ALogP 5.49, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1CCN(c2ccccn2)CC1
InChIKey: DKGCWXOKUHVCDW-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.31, ALogP 3.98, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIKey: REYMHRRAMQYIQD-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 241.29, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccccc12
InChIKey: SRHIOWDJRLUYLG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN1CCOCC1
InChIKey: SEVICFAAJPXUER-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.19, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: LEYNGEDUUFUPRM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.42, ALogP 1.38, HBA 8, HBD 1, PSA 149.75, QED 0.42
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(Cl)c4)o2)N3)C1
InChIKey: MLYMVZUFBLWOBR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.9, ALogP 4.5, HBA 5, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: HYPOPXGVJOVIPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): Br.CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: SDQJYYGODYRPBR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 760.94 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIKey: IEFLQJYSYFXCQH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.91, ALogP 2.92, HBA 4, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): COc1ccc(N=C(S)NCCSc2ccc(Cl)cc2)c(OC)c1
InChIKey: NOBYEIHMGVFHTE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.94, ALogP 4.66, HBA 4, HBD 2, PSA 42.85, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc21
InChIKey: JAVLOGBQHADBOA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 2.44, HBA 5, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): CC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIKey: XSRGLQSRXPRKSS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.48, ALogP 3.55, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1ccc(OC)c(OC)c1
InChIKey: VNNWZCWDOJBXTQ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.34, ALogP 2.27, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)cc2)CC1
InChIKey: CCGJOMGWGAAKFE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the Lymphoid Phosphatase (PTPN22) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50  45150 nM (pChEMBL 4.34499979019165)
Descriptors: MW 250.37, ALogP 1.71, HBA 3, HBD 1, PSA 26.71, QED 0.81
Compound (SMILES): Oc1c(C(Nc2cccc(C(F)(F)F)c2)c2cccnc2)ccc2cccnc12
InChIKey: NTRQPBDEAJTKJM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.38, ALogP 5.56, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): CC1(C)Cc2nc3oc4c(S)ncnc4c3cc2CO1
InChIKey: VPFDECUXRHIGJJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.34, ALogP 2.91, HBA 6, HBD 1, PSA 61.04, QED 0.51
Compound (SMILES): CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(F)ccc54)CC3)sc2c1
InChIKey: OXXBGGHGCQQSOG-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 454.53, ALogP 3.85, HBA 8, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Cc2ccccc2)c([N+](=O)[O-])c1
InChIKey: HZFBXPDDUCZHGX-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 322.3, ALogP 2.48, HBA 6, HBD 0, PSA 120.42, QED 0.62
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(C)=O)c(C)c2oc1=O
InChIKey: TZOIQTSKYTZPQM-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 318.33, ALogP 2.09, HBA 6, HBD 0, PSA 82.81, QED 0.62
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1cccc(Cl)c1)C(C#N)C#N
InChIKey: XZBNCNIMVWBANH-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.78, ALogP 3.52, HBA 4, HBD 2, PSA 96.49, QED 0.88
Compound (SMILES): Cn1nc(-c2ccc(C(=O)Nc3ccc(F)cc3)cc2)c2ccccc2c1=O
InChIKey: ODRWVTGLAOAEGM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.39, ALogP 3.99, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): Cc1cccc(OCCCCCn2ccnc2)c1C
InChIKey: SDMLOLGNMTTYQK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 258.36, ALogP 3.75, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): Cc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1
InChIKey: MKNHNEOFLFOENW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.35, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc(O)c3sccc3n1)n2CC
InChIKey: ZLNOUYPAJKOEHH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.64, ALogP 4.09, HBA 9, HBD 1, PSA 101.21, QED 0.38
Compound (SMILES): COc1cccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)c1
InChIKey: VXVYVULZJGLXHY-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 3.13, HBA 7, HBD 1, PSA 81.37, QED 0.72
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccccc1C(F)(F)F
InChIKey: KDJMZWFIOYFKDF-PGBVBIMESA-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 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3nnc(C)c-3c(N)n2-c2cccc(OC)c2)c1
InChIKey: ZYEXPKSISGIQNH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.41, HBA 9, HBD 2, PSA 117.18, QED 0.32
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1
InChIKey: UHWZOIHSRIYUPN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.77, ALogP 1.97, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): COc1ccccc1-c1cncnc1N(C)Cc1ccco1
InChIKey: UAWQASOFQTXKRM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.38, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1cc(NCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: BITCRPJHVZLSFC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 2.46, HBA 5, HBD 2, PSA 73.35, QED 0.72
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1
InChIKey: KIUWXZQQDLBQQT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.33, ALogP 3.28, HBA 5, HBD 1, PSA 72.95, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C2=O)c2cccnc12
InChIKey: KDJWHOKHPCJMOT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.52, ALogP 4.25, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CN(C)c1ncc2nc(-c3cccs3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: LZMXCHZHQCNXIN-LLVKDONJSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.44, ALogP 2.16, HBA 8, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: PEVUADOTIMGODI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.43, ALogP 3.57, HBA 6, HBD 0, PSA 69.67, QED 0.6
Compound (SMILES): Fc1ccccc1CSc1nc2cc(Br)c[nH]c-2n1
InChIKey: ILOLPXFRSGURQA-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  82205 nM (pChEMBL 4.085000038146973)
Descriptors: MW 338.21, ALogP 4.1, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCc1cc2c(Sc3nc4ccccc4s3)ncnc2s1
InChIKey: HODKZQBJUQGWPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.48, ALogP 5.01, HBA 6, HBD 0, PSA 38.67, QED 0.49
Compound (SMILES): CCOc1cc(-c2nc3c(C)cccn3c2NCC2CCCO2)ccc1O.CNC.Cl
InChIKey: FGHAFZXKRZSGPS-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.53
Compound (SMILES): COc1cc(C(=S)N2CCCC2)ccc1O
InChIKey: QQMDTPUGUVQTBF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 237.32, ALogP 2.17, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccccc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: MMSLQNVVEJZUGI-RZLLJLAESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 591.71, ALogP 4.81, HBA 6, HBD 0, PSA 81.08, QED 0.27
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
InChIKey: PWHROYKAGRUWDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CC1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
InChIKey: AVLRLJQSDAFPBD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.54, ALogP 5.7, HBA 3, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O
InChIKey: UWQUCUVQUVMORM-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 = 11890 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.3, ALogP 3.34, HBA 3, HBD 1, PSA 74.68, QED 0.74
Compound (SMILES): COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cncnc32)cc1
InChIKey: QEGLPUPFRXDEMI-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 358.4, ALogP 2.97, HBA 6, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: HBNQUISCOCBVHL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 416.46, ALogP 2.41, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): COc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC
InChIKey: QOTBRBTZSQDUQQ-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 423.88, ALogP 3.23, HBA 7, HBD 0, PSA 94.76, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: AIWSETDPZBCSSI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 2.79, HBA 5, HBD 1, PSA 60.03, QED 0.91
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: VLNSVTSRPOFHBE-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 323.42, ALogP 4.66, HBA 3, HBD 2, PSA 46.51, QED 0.42
Compound (SMILES): O=C(NNc1ccccc1Cl)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: ZPPSDZPQUMSXCI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 488.82, ALogP 5.76, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): O=c1oc2c3c4c(cc2c2c1CCC2)OCCN4CCC3
InChIKey: FTNOBBFHMFNBPH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.33, ALogP 2.43, HBA 4, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-HWLWSTNVSA-M
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1
InChIKey: HENUQRRBPBTSDN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1(C)C
InChIKey: NUOFBHVXMLYYDX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.52, ALogP 3.85, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): COc1ccc(C(NC(=O)/C=C/c2ccco2)c2ccc(OC)cc2)cc1
InChIKey: YHHXVTOQBYOGBY-BUHFOSPRSA-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 363.41, ALogP 4.22, HBA 4, HBD 1, PSA 60.7, QED 0.64
Compound (SMILES): CC1(C)CC(n2c(NCCO)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1
InChIKey: JTZGOIUBGRPUSD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 423.56, ALogP 3.81, HBA 6, HBD 2, PSA 76.38, QED 0.78
Compound (SMILES): O=C1NC(=O)C(=Cc2csc3ccccc23)C(=O)N1
InChIKey: KYUZIHNLKUMCRA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6339 nM (pChEMBL 5.199999809265137)
Descriptors: MW 272.29, ALogP 1.65, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): CCCCOC(=O)Nc1ccc2c(C)cc(=O)oc2c1
InChIKey: CSXPJRRENBGSLI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 275.3, ALogP 3.45, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KDOFPFPSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): Cc1cc(C)c2nc3sc(C(=O)N4CCOCC4)c(N)c3cc2c1
InChIKey: XVUPONBBOMLUHA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.44, ALogP 3.12, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): CCC1Cc2c(nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23)O1
InChIKey: MYWZRGQQWJZCHQ-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 338.42, ALogP 2.37, HBA 7, HBD 2, PSA 114.08, QED 0.86
Compound (SMILES): Cc1ccc(-n2nc3c(S)nnc(C)c3c2C)cc1
InChIKey: KCGYRJGFRLIWJP-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 142.56 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.36, ALogP 3.03, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): CCc1cc2c(C)cc(=O)oc2cc1OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIKey: PEKSTCSHJJNYQZ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.46, ALogP 3.97, HBA 6, HBD 0, PSA 86.05, QED 0.44
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: VEQNNVQWCPXZSE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.49, ALogP 2.23, HBA 7, HBD 2, PSA 101.48, QED 0.48
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OCCN1CCOCC1
InChIKey: KEDGDEQTAQBZBM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.53, ALogP 2.01, HBA 9, HBD 2, PSA 130.55, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/c2ccc(N(C)C)cc2)CC1
InChIKey: DQDXJAXRPBFAKS-VOTSOKGWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.49, ALogP 3.6, HBA 4, HBD 0, PSA 18.95, QED 0.79
Compound (SMILES): Oc1ccc(O)c2c1C1c3ccccc3C2c2ccccc21
InChIKey: LXCHSZSNUOVMSM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.33, ALogP 4.09, HBA 2, HBD 2, PSA 40.46, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)n1
InChIKey: UTLHGJPNNHTWKV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.52, ALogP 3.81, HBA 6, HBD 2, PSA 106.23, QED 0.45
Compound (SMILES): CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1
InChIKey: DWGNPBBEALVNIR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 267.29, ALogP 3.2, HBA 5, HBD 0, PSA 61.04, QED 0.73
Compound (SMILES): O=c1c(-c2ccc(F)c(F)c2)nc2cncnc2n1Cc1ccccc1Cl
InChIKey: OODWDKOVTOSKAX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.77, ALogP 3.83, HBA 5, HBD 0, PSA 60.67, QED 0.54
Compound (SMILES): c1csc(CSc2nnc3sc4ccccc4n23)c1
InChIKey: MCRJAEYERQMVPU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.44, ALogP 4.3, HBA 6, HBD 0, PSA 30.19, QED 0.53
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: LQSFEWCAZFMVFB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 457.55, ALogP 2.97, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N
InChIKey: OKKCQLYNVHPNPT-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 2.53, HBA 7, HBD 1, PSA 95.17, QED 0.67
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(F)c3)c12
InChIKey: FMABFSDXQZDQEM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection confirmation (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: IOBXCYXUOUMTHT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 3.11, HBA 6, HBD 1, PSA 62.51, QED 0.44
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21
InChIKey: UPZZXFBOEFCBDA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 4.11, HBA 4, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: JDYGVUGEKCJOSG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 262.27, ALogP 2.58, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)c(C)c1
InChIKey: GNISZGAEAVTSTA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.56, ALogP 4.04, HBA 7, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC
InChIKey: MDTLAHMQZNZXSI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.49, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.87