lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCN1CCN(Cc2cnc(C)s2)CC1CCO
InChIKey: ICNQFTGGGJVABB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.48, ALogP 2.29, HBA 5, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): c1ccc(CSc2nnc(-c3cccs3)o2)cc1
InChIKey: CMTNYXHIMNMZNX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 4.09, HBA 5, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC
InChIKey: GITHRRWGRSZHGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 2.8, HBA 5, HBD 3, PSA 88.69, QED 0.67
Compound (SMILES): COc1ccc(OCC(=O)O/N=C(\N)c2ccc(OC)cc2)cc1
InChIKey: FYKSUAVLSLEKNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 1.95, HBA 6, HBD 1, PSA 92.37, QED 0.36
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cn(C)c4ccccc34)nc3cnc(OC)nc32)cc1
InChIKey: VHBVJKCDDRIJCQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.44, ALogP 3.35, HBA 8, HBD 0, PSA 84.06, QED 0.45
Compound (SMILES): O=c1[nH]c2ccsc2c(=O)n1-c1ccc(F)cc1
InChIKey: ONADQZCQXMUNOL-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. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.27, ALogP 1.88, HBA 4, HBD 1, PSA 54.86, QED 0.73
Compound (SMILES): COc1ccc(Br)c(C(=O)Nn2c(C)nc3ccccc3c2=O)c1
InChIKey: SKCLKNKGVPWSNF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 388.22, ALogP 2.86, HBA 5, HBD 1, PSA 73.22, QED 0.75
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Oc3cccc(Cl)c3)nc21
InChIKey: WYJIJLCDMHQTNJ-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 399.24, ALogP 4.49, HBA 6, HBD 0, PSA 69.9, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1
InChIKey: RLEHDENSQLNMJL-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.49, ALogP 4.24, HBA 7, HBD 2, PSA 103.19, QED 0.43
Compound (SMILES): CCN(CC(=O)NC1CCS(=O)(=O)C1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: JHGNZRLRBYOTKT-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 425.51, ALogP 1.82, HBA 7, HBD 1, PSA 105.15, QED 0.64
Compound (SMILES): CCc1nn(C(C)C(=O)Nc2cccc(C)c2C)c(=O)c2cc3occc3n12
InChIKey: BQILMMRYTGHXOW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): CC(C)CCNc1cc(=O)n(C)c(=O)n1C
InChIKey: AFRSVCWIBCSISD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.29, ALogP 0.54, HBA 5, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): CCc1ccc2nc(N3CCC(C(=O)NCCC(C)C)CC3)sc2c1
InChIKey: RPALAMKDFUPPPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 359.54, ALogP 4.24, HBA 4, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc2oc(=O)n(Cc3ccccc3)c2c1
InChIKey: HPMZWDYSNDCKBG-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 392.84, ALogP 4.23, HBA 4, HBD 1, PSA 64.24, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: GNDWQUATAISNGY-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 403.39, ALogP 4.96, HBA 6, HBD 0, PSA 91.81, QED 0.26
Compound (SMILES): O=C(CN1CCN(c2ccccc2F)CC1)Nc1cccnc1Cl
InChIKey: LUTVJJLASVXKQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.81, ALogP 2.63, HBA 4, HBD 1, PSA 48.47, QED 0.86
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1ccc2ncccc2c1
InChIKey: AQTWMUUOCRXCPX-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 324.34, ALogP 4.19, HBA 3, HBD 0, PSA 50.27, QED 0.49
Compound (SMILES): NC(S)=Nc1nc2ccccc2s1
InChIKey: JCPDRSRFHBJDLV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 209.3, ALogP 2.17, HBA 3, HBD 2, PSA 51.27, QED 0.43
Compound (SMILES): Cc1csc(NC(=O)Cc2c[nH]c3ccccc23)n1
InChIKey: CLLSLEVELIETIF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 271.35, ALogP 3.11, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(-c2ccccc2)n1O
InChIKey: KAMMLCAGQVHQQS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 272.69, ALogP 2.95, HBA 4, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): [Br-].c1ccc(C[n+]2csc3ccccc32)cc1
InChIKey: KRPUXJPMHKGIRZ-UHFFFAOYSA-M
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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 226.32, ALogP 3.24, HBA 1, HBD 0, PSA 3.88, QED 0.59
Compound (SMILES): CC(=O)OC1=C(C#N)Cn2ccc3cccc1c32
InChIKey: FEHRBWAOGBNWOI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 238.25, ALogP 2.45, HBA 4, HBD 0, PSA 55.02, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)CON=C1c2ccccc2-c2ccccc21
InChIKey: QKJXAXKNUJCLHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 3.35, HBA 3, HBD 1, PSA 50.69, QED 0.75
Compound (SMILES): Cc1cccn2c(CN(C)C3CCCc4ccccc43)c(C(=O)N3CCOCC3)nc12
InChIKey: LTIGODGNRWBXHN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 418.54, ALogP 3.62, HBA 5, HBD 0, PSA 50.08, QED 0.65
Compound (SMILES): CC(C)c1ccc(C2NC(S)=NC3=C2C(=O)CCC3)cc1
InChIKey: CSDMWCAJQVLNRG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 300.43, ALogP 3.75, HBA 3, HBD 2, PSA 41.46, QED 0.82
Compound (SMILES): CCN1CCN(C(c2ccccc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: RYLLGGAZTIEQES-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 407.51, ALogP 3.23, HBA 6, HBD 1, PSA 61.85, QED 0.68
Compound (SMILES): CN(Cc1ccccc1)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.[I-]
InChIKey: ROXLZOPGHQMLLZ-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 297.47, ALogP 4.07, HBA 1, HBD 0, PSA 6.25, QED 0.76
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
InChIKey: BBEQVVOPUFFILE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.46, ALogP 3.09, HBA 8, HBD 1, PSA 91.16, QED 0.37
Compound (SMILES): CSc1nc2c(c(-c3ccc(O)cc3)c1C#N)CCC2
InChIKey: XQWFJBBYHLPXSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.37, ALogP 3.54, HBA 4, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): C=CCn1cc(C(=O)OC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: HWVOYIXWDDMINY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 2.39, HBA 6, HBD 0, PSA 85.68, QED 0.56
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1ccccn1
InChIKey: PBMMFACWLDDYAE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 335.41, ALogP 3.7, HBA 4, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CCOc1ccc(NCc2ccccc2OCc2cccc(F)c2)cc1.Cl
InChIKey: MSONGNHIIZFRKZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.42, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): CC(=O)OC(C)(C)/N=N\c1ccc(Br)cc1
InChIKey: DZWBCPXUHPHPJR-YPKPFQOOSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.14, ALogP 3.83, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): CCOC(=O)C(=Cc1ccc(Br)cc1)C(=O)OCC
InChIKey: AFYSUDAWCPZFEQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.17, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C3c4cccc5cccc(c45)C3NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: OXKSCZRCMSYMHX-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 511.65, ALogP 4.68, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Fc1ccccc1N1CCN(c2[nH]cnc3nncc2-3)CC1
InChIKey: QRKLUICYAXZGJB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.32, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)c4ccccc4Cl)c3nc2c1
InChIKey: ZGWOZTCJQJPLQM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.78, ALogP 3.52, HBA 6, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): CCOC(=O)N1N=C(c2ccc(C)cc2)CC1(O)C(F)(F)F
InChIKey: WRFRKUUPZBLDQT-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.28, ALogP 2.81, HBA 4, HBD 1, PSA 62.13, QED 0.91
Compound (SMILES): C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]43C)C1CCC2O
InChIKey: MUMGGOZAMZWBJJ-XRKHFAFPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1
InChIKey: YTQMQVDBMIQVMB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.89, ALogP 2.77, HBA 3, HBD 2, PSA 82.27, QED 0.83
Compound (SMILES): O=C(c1csnn1)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: GCJHGEXKCCNJPP-SFHVURJKSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.47, ALogP 2.67, HBA 5, HBD 0, PSA 49.33, QED 0.86
Compound (SMILES): CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N(CC)CC)c1
InChIKey: LHVXRZLZCGJDFM-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 491.43, ALogP 3.68, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): CCOc1ccccc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: HLTAPNXQVJMYCZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.44, ALogP 4.91, HBA 6, HBD 1, PSA 73.07, QED 0.52
Compound (SMILES): Cc1cc(C(c2nnnn2Cc2ccccc2)N2CCOCC2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: CGBHIWZGKPBSGH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.55, ALogP 3.28, HBA 9, HBD 0, PSA 79.46, QED 0.43
Compound (SMILES): COc1ccccc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: XQCTZGFPBCDRSW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.37, ALogP 2.74, HBA 3, HBD 3, PSA 62.72, QED 0.35
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccc(C)o1
InChIKey: WBCVAVNLRBCOOQ-SOFGYWHQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.74, ALogP 3.68, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1
InChIKey: XCNHYJUBJPXAED-VMPITWQZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.32, ALogP 1.58, HBA 4, HBD 2, PSA 102.4, QED 0.83
Compound (SMILES): O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CCN(c3ccccn3)CC2)n1-c1ccccc1F
InChIKey: WZHNLEFISBCIQQ-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 460.47, ALogP 3.15, HBA 8, HBD 0, PSA 97.4, QED 0.33
Compound (SMILES): COc1ccc(CN=C(S)Nc2cc(OC)ccc2OC)cc1
InChIKey: SSNNVTDHVSNTAE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 3.61, HBA 4, HBD 2, PSA 52.08, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)CCN(C(=O)c1ccco1)C2C
InChIKey: NTNZHZPNDRLUBD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 287.31, ALogP 2.75, HBA 4, HBD 1, PSA 62.91, QED 0.92
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Br)o1
InChIKey: ORUZDJNOPJYODM-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 349.21, ALogP 4.42, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(OC1CCN(CCCl)CC1)C(c1ccccc1)c1ccccc1
InChIKey: MYNBDRGQYBNWEN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.88, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O
InChIKey: VMTZICDEGRLTAG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.36, ALogP 4.01, HBA 7, HBD 1, PSA 85.3, QED 0.62
Compound (SMILES): Nc1nnc(SC2CC(=O)N(c3ccccc3)C2=O)s1
InChIKey: KHJTUMSONIDBQB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 306.37, ALogP 1.54, HBA 7, HBD 1, PSA 89.18, QED 0.87
Compound (SMILES): O=P(Oc1ccccc1)(Oc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ZBNGBSRKPXQTGI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.4, ALogP 5.21, HBA 4, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): CC1CCCCN1Cc1c[nH]c2ccccc12
InChIKey: YUGZVPKKTDKFMZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 228.34, ALogP 3.54, HBA 1, HBD 1, PSA 19.03, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1
InChIKey: WUERMJYPIMNGLP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.49, ALogP 5.12, HBA 4, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC3CC3)C=C2C1=O
InChIKey: STPBNYUWOIHWNL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.44, ALogP 2.22, HBA 7, HBD 0, PSA 89.98, QED 0.48
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccc2cccnc12)c1ccc(C(=O)OC)cc1
InChIKey: RQLDSLDAEIFKJV-VXLYETTFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.6, ALogP 5.57, HBA 5, HBD 1, PSA 85.36, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NC2CCCC2)c1
InChIKey: GITKAIGUCWKQQC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.34, ALogP 4.35, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)C(c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C(=O)CCl
InChIKey: HWGFOAIWZDHWRR-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9459 nM (pChEMBL 5.019999980926514)
Descriptors: MW 437.34, ALogP 4.85, HBA 2, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(C(c1cccnc1)N1CCOCC1)c(O)c1ccccc12
InChIKey: QEAFXEGZLCSZLA-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 446.5, ALogP 4.59, HBA 7, HBD 1, PSA 85.03, QED 0.45
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc43)c(O)nc2cc1C
InChIKey: BUCSZWZOUSTLKE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.52, ALogP 4.34, HBA 8, HBD 1, PSA 93.1, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1
InChIKey: QRMBWUULCXZWMS-UYRXBGFRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.92, ALogP 5.9, HBA 4, HBD 1, PSA 67.05, QED 0.3
Compound (SMILES): Cc1occc1-c1nnc(SCc2nc3ccccc3c(=O)n2CC#N)n1C
InChIKey: DRRYSWZNUITYJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.44, ALogP 2.91, HBA 9, HBD 0, PSA 102.53, QED 0.48
Compound (SMILES): CCCN(C(=O)c1ccco1)c1nnc(-c2ccccc2C)s1
InChIKey: BKEPCYMTUMANSV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.41, ALogP 4.16, HBA 5, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(Cl)cc2)cc1
InChIKey: SDLXAQPZYCUQRP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.97, ALogP 4.2, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)C(C)N3C(=O)c4ccccc4C3=O)cc21
InChIKey: DEMJJYFBHAUQOA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 390.44, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1
InChIKey: CJZDEGVVGQBGSJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.35, ALogP 4.57, HBA 4, HBD 1, PSA 65.79, QED 0.61
Compound (SMILES): CC(C)c1nc2sc3c(S)ncnc3c2c2c1CCC2
InChIKey: QKMABHWGFYVEHK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.44, ALogP 4.14, HBA 5, HBD 1, PSA 38.67, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NNC(=O)C1(C)CC1(Cl)Cl
InChIKey: DVJUIESPHLXJBC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 382.7, ALogP 3.47, HBA 3, HBD 3, PSA 62.72, QED 0.25
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1
InChIKey: XUDSCXNFRSWGJM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.44, ALogP 4.37, HBA 8, HBD 1, PSA 94.82, QED 0.48
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
InChIKey: QTEYXGUOISQTCJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.85, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.59
Compound (SMILES): O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(Br)o1
InChIKey: FGJXKVLFYXLEPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.21, ALogP 3.28, HBA 5, HBD 0, PSA 76.82, QED 0.43
Compound (SMILES): COc1ccccc1Cn1nnc2c(O)nc(C3CCN(C(=O)c4ccc(F)cc4)CC3)nc21
InChIKey: TWFPEAYPXUGXFG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.49, ALogP 3.14, HBA 8, HBD 1, PSA 106.26, QED 0.49
Compound (SMILES): COc1cc(-c2nc(-c3ccc(Br)o3)no2)cc(OC)c1OC
InChIKey: CRWWHWUJFIPOFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.18, ALogP 3.78, HBA 7, HBD 0, PSA 79.75, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1c(C(=O)O)[nH]c2ccccc12
InChIKey: GXMGHRXSPRBGDT-UHFFFAOYSA-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 268.29, ALogP 1.63, HBA 3, HBD 3, PSA 99.26, QED 0.78
Compound (SMILES): O=C1NC(=S)N/C1=C\c1cccc([N+](=O)[O-])c1
InChIKey: YLAMPWFIFGRNCQ-YVMONPNESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 249.25, ALogP 0.94, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCNCC1
InChIKey: GUCSOEDMRXRYKW-OWBHPGMISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.39, ALogP 0.67, HBA 6, HBD 2, PSA 74.58, QED 0.47
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1
InChIKey: NVXQCCGQEMCEFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 2.19, HBA 6, HBD 1, PSA 80.49, QED 0.93
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-SECBINFHSA-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 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)c1
InChIKey: DYHLHHSTTAVBGH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 439.56, ALogP 3.95, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCc1ccccc1
InChIKey: MJRASOHMCHCRRI-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 430.5, ALogP 3.45, HBA 5, HBD 1, PSA 89.27, QED 0.53
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Oc3ccccc3)CC2=O)cc1
InChIKey: WDDQRXNRRRYSIR-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 325.36, ALogP 3.04, HBA 4, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)o1
InChIKey: CHYAWOBIEIQERL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 2.5, HBA 6, HBD 1, PSA 83.22, QED 0.76
Compound (SMILES): Cc1ccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc23)cc1
InChIKey: GXEHDKDVKTUCMK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation of compounds that inhibit VHR1 in Fluorescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878]
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 458.55, ALogP 3.55, HBA 7, HBD 2, PSA 115.27, QED 0.4
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4)sc3n2)c1
InChIKey: IZCMACDQBZGQDX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.88, ALogP 5.44, HBA 5, HBD 1, PSA 65.21, QED 0.47
Compound (SMILES): O=c1oc2cc(/N=C\c3ccc4c(c3)OCO4)ccc2c2ccccc12
InChIKey: VQEBKHUPMSDMKM-JJFYIABZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.34, ALogP 4.43, HBA 5, HBD 0, PSA 61.03, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O
InChIKey: JUTYXHWEWRCTBT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.53, ALogP 3.07, HBA 7, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): COc1cc(OC)nc(-n2ncc(Br)c(Br)c2=O)n1
InChIKey: IBDYVAJRWQQXGO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 392.01, ALogP 1.56, HBA 7, HBD 0, PSA 79.13, QED 0.79
Compound (SMILES): CCN1CCN(C(c2cc3cccc(C)c3nc2O)c2nnnn2Cc2ccccc2)CC1
InChIKey: SGWOYAKREXNCGQ-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 443.56, ALogP 3.01, HBA 8, HBD 1, PSA 83.2, QED 0.49
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccc(Cl)cc3)cc12
InChIKey: NZEHRWOCFWHUTM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.89, ALogP 3.13, HBA 6, HBD 2, PSA 97.75, QED 0.61
Compound (SMILES): COCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: JXYHCUXGMMMCIG-XFXZXTDPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.28, ALogP 1.55, HBA 6, HBD 2, PSA 108.23, QED 0.49
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1
InChIKey: OBVXYQJYJVWPTB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.39, ALogP 2.89, HBA 3, HBD 1, PSA 62.4, QED 0.89