lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1C(=O)Nc1sc(Nc2ccccc2)nc1C(N)=O
InChIKey: IFZKJCOINIRYNK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.42, ALogP 3.25, HBA 6, HBD 3, PSA 106.34, QED 0.62
Compound (SMILES): CC1CC(C)(C)N2C(=O)C3(Nc4ccccc4S3)c3cccc1c32
InChIKey: BFQJGJYTDOYXDQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.46, ALogP 4.69, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
InChIKey: DCDYYVFLCVBQSU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 2.93, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): Cl.O=C(Nc1ccnc(O)n1)c1sc2ccccc2c1Cl
InChIKey: HVCRIGBTVRCPNX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 16172 nM (pChEMBL 4.789999961853027)
Descriptors: MW 305.75, ALogP 3.3, HBA 5, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): O=C(c1ccco1)N1CCN(c2[nH]cnc3c4ccccc4nc2-3)CC1
InChIKey: ODVLXFZKXFUTEI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.38, ALogP 2.62, HBA 5, HBD 1, PSA 78.26, QED 0.6
Compound (SMILES): Cc1cccc(C)c1NC(=O)CSCC(=O)c1ccc(O)c(O)c1
InChIKey: GMGJJCWFPWBEMW-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 = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 3.27, HBA 5, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZZPQUGLIFJZPGU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.23, ALogP 3.04, HBA 4, HBD 2, PSA 92.47, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(SCC(=O)Nc3ccccc3N3CCCCC3)n2C)n(C)c1=O
InChIKey: RUXAVZBLCDLAAO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 442.55, ALogP 1.69, HBA 9, HBD 1, PSA 94.16, QED 0.6
Compound (SMILES): CC(C)n1c(O)c(N=NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: FMYIKMKBBNKXQV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.39, ALogP 4.38, HBA 6, HBD 1, PSA 85.41, QED 0.7
Compound (SMILES): CCCCN(C)C(=O)c1coc(=O)c2ccccc12
InChIKey: YTZCGABQLARSRM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.31, ALogP 2.67, HBA 3, HBD 0, PSA 50.52, QED 0.85
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C
InChIKey: SJKLOZLQKAFAMJ-INIZCTEOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 522.42, ALogP 3.1, HBA 7, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): Cc1ccsc1CNc1ncnc2ccc(-c3c(C)noc3C)cc12
InChIKey: YSAGHWABSVWJSK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1226 nM (pChEMBL 5.909999847412109)
Descriptors: MW 350.45, ALogP 4.88, HBA 6, HBD 1, PSA 63.84, QED 0.57
Compound (SMILES): COCC(=O)N1CCC2(CC1)CN(c1cccc(-c3ccccc3)c1)C2
InChIKey: MSCOZGVTSYFIHU-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 350.46, ALogP 3.43, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3c(C)[nH]c4ccccc34)C2)c(OC)c1
InChIKey: JROJDGNPVQRXAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 4.59, HBA 4, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): O=C(COC(=O)c1cc(O)nc2ccccc12)NC(=O)NC1CCCCC1
InChIKey: UNTBLFGBFUMDBH-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 371.39, ALogP 2.26, HBA 6, HBD 3, PSA 117.62, QED 0.71
Compound (SMILES): Cc1nc2cnc(N3CCOCC3)nc2n(Cc2cccs2)c1=O
InChIKey: VNBVYGAQDWKSRA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.41, ALogP 1.44, HBA 8, HBD 0, PSA 73.14, QED 0.72
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc(OC)c1OC
InChIKey: QMPAFEQKRJJCLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.41, ALogP 1.67, HBA 8, HBD 2, PSA 126.18, QED 0.65
Compound (SMILES): SC1=NNC2(NN1)C1CC3CC(C1)CC2C3
InChIKey: BCGXCSKERKGFBP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 238.36, ALogP 1.04, HBA 4, HBD 4, PSA 48.45, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1O
InChIKey: ICEFRACOOZHSPS-MDWZMJQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.35, ALogP 2.08, HBA 6, HBD 2, PSA 105.17, QED 0.63
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1
InChIKey: MHLFSIKFFGNKDH-MDZDMXLPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 4.12, HBA 6, HBD 0, PSA 96.86, QED 0.54
Compound (SMILES): Cc1cc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2cc1C
InChIKey: LOHDSZROVNJVOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.92, ALogP 5.55, HBA 5, HBD 1, PSA 64.11, QED 0.34
Compound (SMILES): CCCS(=O)(=O)Nc1cc2c(cc1NCc1ccccc1)n(C)c(=O)n2C
InChIKey: HRZLIXOTANJXQN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 388.49, ALogP 2.64, HBA 6, HBD 2, PSA 85.13, QED 0.65
Compound (SMILES): O=S(=O)(NC(=NC(=S)Nc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: AQJWZDRSGBPVNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.95, ALogP 4.46, HBA 3, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): O=C(O)CCc1ccc(-c2cccs2)n1CC1CCCO1
InChIKey: CVJKRURZMFGANZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.41, HBA 4, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): COc1ccc(-c2nnc(-c3cc4c(ccc5ccccc54)oc3=O)o2)cc1
InChIKey: XZFUMXTXBJMXOL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.36, ALogP 4.67, HBA 6, HBD 0, PSA 78.36, QED 0.34
Compound (SMILES): Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1N1CCCC1
InChIKey: XUMLZVOJZSCVFY-PTNGSMBKSA-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 315.44, ALogP 2.62, HBA 3, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1
InChIKey: CLSISILCABZETM-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9639 nM (pChEMBL 5.019999980926514)
Descriptors: MW 351.4, ALogP 3.31, HBA 5, HBD 1, PSA 62.91, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN=C(c3ccncc3)c3ccc4ccccc4c3N2)cc1
InChIKey: PXVSWMUZYURFDX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 362.44, ALogP 5.17, HBA 4, HBD 1, PSA 49.64, QED 0.53
Compound (SMILES): COc1ccc(CNC(=O)c2csc(Cc3ccc(OC)cc3)n2)cc1
InChIKey: ZYKZQSHCSKHOGN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.68, HBA 5, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: PSTPXKMQLYFSBH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.32, ALogP 2.47, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1
InChIKey: QUJPHEWRQFVCKY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.57, ALogP 4.15, HBA 6, HBD 4, PSA 108.29, QED 0.35
Compound (SMILES): COc1ccc(CCN=C(S)Nc2cccc(C)c2C)cc1
InChIKey: LSJZUANNPWNIDE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.45, ALogP 4.25, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): C/C=C/OC(=O)NC(c1ccccc1)[C@]1(C(C)=O)CCOC1=O
InChIKey: UHRZWGDCPVQLDX-XRPYIRPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.34, ALogP 2.51, HBA 5, HBD 1, PSA 81.7, QED 0.51
Compound (SMILES): OC12CCCCC1C(c1ccc3c(c1)OCO3)N(Cc1cccc(F)c1)CC2
InChIKey: ORZUIMGMXAQGPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.46, ALogP 4.42, HBA 4, HBD 1, PSA 41.93, QED 0.85
Compound (SMILES): Brc1ccc(N=Nc2ccc3ccccc3n2)cc1
InChIKey: JHSZMQCXWKUICJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.17, ALogP 5.41, HBA 3, HBD 0, PSA 37.61, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(-c3cccs3)nc2c1
InChIKey: NGHHXSPOPRWEDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.32, ALogP 3.25, HBA 3, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)NCCC2=CCCCC2)c1
InChIKey: BRGBTVDCZXMMDN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.36, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
InChIKey: MMAUKFZTQYVEGH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.33, ALogP 1.71, HBA 4, HBD 3, PSA 103.7, QED 0.73
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SC)=C(C#N)C1c1cccs1
InChIKey: COYYGSONNSZEKI-DTQAZKPQSA-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 332.45, ALogP 4.38, HBA 6, HBD 1, PSA 65.61, QED 0.64
Compound (SMILES): CCC[C@@H](CN[C@@H](CNC)[C@H](C)CC)NCC1CCC(C(C)(C)C)CC1
InChIKey: HRJAFSMLTYZGNF-XGQIVCTBSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 367.67, ALogP 4.82, HBA 3, HBD 3, PSA 36.09, QED 0.46
Compound (SMILES): Cc1ccc(-c2n[nH]c(Nc3ccccc3)n2)cc1
InChIKey: INDCVHFFYIEZRU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.31, ALogP 3.52, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(F)cc1
InChIKey: IVBDQOVDKGCUHI-CMDGGOBGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.69, ALogP 4.51, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCCC1
InChIKey: CRARSBVOULKKGD-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 361.36, ALogP 1.93, HBA 8, HBD 1, PSA 118.39, QED 0.38
Compound (SMILES): CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)c(-c3cccs3)c2C1
InChIKey: BHZFGTAPTFJDMP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.56, ALogP 5.3, HBA 7, HBD 1, PSA 78.25, QED 0.46
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccc(OC(F)F)cc2)cc1
InChIKey: PJQJDLUIIPVZRU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.34, ALogP 4.33, HBA 2, HBD 2, PSA 33.62, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(Cc3ccncc3)C2)C1
InChIKey: GSBUXFFRWLWPAU-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 325.41, ALogP 2.8, HBA 4, HBD 0, PSA 49.58, QED 0.87
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1NC(=O)COc1ccc(F)cc1
InChIKey: JJGFZJWPTMPRCJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.34, ALogP 3.77, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): CC(C)c1ccc2occ(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: CDTWLLTURYCYJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.36, ALogP 5.76, HBA 2, HBD 1, PSA 42.24, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(SS(=O)(=O)[O-])cc1.[Na+]
InChIKey: XIZVVYFFLKLAFO-UHFFFAOYSA-M
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 261.37, ALogP 2.43, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCCOc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: JDNGEUZWNQBNDZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 478.62, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: DTUBOEDCMYLRHB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64578 nM (pChEMBL 4.190000057220459)
Descriptors: MW 369.42, ALogP 3.37, HBA 5, HBD 1, PSA 81.7, QED 0.76
Compound (SMILES): CCCCc1ccc(NC(S)=NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VSULVQPQJGRKBA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.56, ALogP 3.62, HBA 3, HBD 3, PSA 84.55, QED 0.36
Compound (SMILES): O=C(O)C(=O)O.S=C(NCC1CCCO1)N1CCN(Cc2ccccc2)CC1
InChIKey: MWDDMLIOWKNNLU-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 319.47, ALogP 1.86, HBA 3, HBD 1, PSA 27.74, QED 0.86
Compound (SMILES): Oc1c(C2=CC(C(F)(F)F)=NCCN2)ccc2ccccc12
InChIKey: FJHBYTBPJRKNHU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 306.29, ALogP 3.49, HBA 3, HBD 2, PSA 44.62, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: YLCZOBBTYYBIJG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.46, ALogP 2.45, HBA 8, HBD 1, PSA 105.38, QED 0.53
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\Cc1c(O)ccc2ccccc12
InChIKey: FQPAVMLGOVHHFR-QRVIBDJDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 5.02, HBA 3, HBD 2, PSA 52.82, QED 0.52
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: WCKFQTUDRVHYPL-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.5, ALogP 4.51, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CCN(CC)CCN1CCn2c3c(c4cc(C)ccc42)CCCC31.Cl
InChIKey: CINNFKVWCGSBKX-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17570 nM (pChEMBL 4.75)
Descriptors: MW 325.5, ALogP 3.98, HBA 3, HBD 0, PSA 11.41, QED 0.82
Compound (SMILES): CN(C)c1cccc2cccc(N(C)C)c12
InChIKey: GJFNRSDCSTVPCJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 214.31, ALogP 2.97, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)CC(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: LSURROKOUILUCP-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 321.4, ALogP 3.23, HBA 5, HBD 1, PSA 68.54, QED 0.8
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S
InChIKey: SPUFIZQJQIIKKB-VMIYJPFUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.64, ALogP 5.14, HBA 6, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): CCC(=O)OCCNc1cc(SCCC(=O)OC)c2nonc2c1[N+](=O)[O-]
InChIKey: HMOLAXTWDVFOAS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1000000 nM (pChEMBL 3)
Descriptors: MW 398.4, ALogP 2.15, HBA 11, HBD 1, PSA 146.69, QED 0.21
Compound (SMILES): O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)N1CCCCC1
InChIKey: NRZDWFBQXYFBDG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.37, ALogP 3.44, HBA 5, HBD 0, PSA 72.89, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: MEWBGMHSKOIZCC-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 446.33, ALogP 4.11, HBA 3, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCN=C(S)NNC(=O)CCn1c2ccccc2c2ccccc21
InChIKey: VKPBBMIKOBRYCY-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.45, ALogP 3.11, HBA 3, HBD 3, PSA 58.42, QED 0.3
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C1CCCC1
InChIKey: LSEFDKWJICNEKP-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 270.38, ALogP 3.26, HBA 2, HBD 1, PSA 34.03, QED 0.91
Compound (SMILES): CCN(CC)CCCNc1nc2ccccc2[nH]1
InChIKey: CGNYOHLJXUUNOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE using acetylthiocholine iodide as substrate incubated for 20 mins prior to substrate addition measured for 1 hr by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.36, ALogP 2.71, HBA 3, HBD 2, PSA 43.95, QED 0.74
Compound (SMILES): N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCOCC1
InChIKey: AGDPRJJWZBXXSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.19, ALogP 3.27, HBA 6, HBD 0, PSA 71.52, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2Cl)c1C
InChIKey: GIGAZDYKXRAYQI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.77, ALogP 4.88, HBA 4, HBD 1, PSA 66.81, QED 0.65
Compound (SMILES): COC(=O)C1=C(N)c2ccccc2C1(C#N)c1ccccc1
InChIKey: KFLDWHRPRZSDAU-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 290.32, ALogP 2.35, HBA 4, HBD 1, PSA 76.11, QED 0.86
Compound (SMILES): COc1ccc(-n2c(C)nc3c(cnn3-c3ccc(C)c(C)c3)c2=O)cc1
InChIKey: UXMHFOUBZZQKED-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.51, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc3ccccc3c2)n2ncnc2n1
InChIKey: WRLAQUCUZXKUNL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): Clc1ccc(OCc2nn3c(C4CCCCC4)nnc3s2)c(Cl)c1
InChIKey: LWKKAKWVCNQIPT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.3, ALogP 5.12, HBA 6, HBD 0, PSA 52.31, QED 0.63
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DTAZJMGMYSJSSR-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 476.92, ALogP 3.19, HBA 7, HBD 0, PSA 76.38, QED 0.42
Compound (SMILES): CSc1nsc(SCC(=O)Nc2ccc(Br)cn2)n1
InChIKey: AOVPZVNMXBBXTP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.31, ALogP 3.15, HBA 7, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: ABBTYIZLBREAAO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 435.48, ALogP 3.1, HBA 6, HBD 1, PSA 89.87, QED 0.46
Compound (SMILES): Cc1ccc2sc(NC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: ATVXOCBXBKXGHJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.4, ALogP 3.94, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): N#CC1=C(SCc2ccc(C#N)cc2)N=C(N)C(c2nc(-c3ccccc3)cs2)C12CCCCC2
InChIKey: NPUKZPNLKRCUCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.68, ALogP 6.76, HBA 7, HBD 1, PSA 98.85, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4cccc(Cl)c4)nc3C)cs2)cc1
InChIKey: BDECMRCLKKDNOU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.98, ALogP 6.53, HBA 6, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): Cc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: ULZJYAKLCFRUQN-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.38, ALogP 4.13, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccccc1F
InChIKey: RENAWGQIHCWXQF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 248.23, ALogP 3.61, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CCCCC1
InChIKey: DRUIZNXKHLVTGP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.02, HBA 6, HBD 1, PSA 98.54, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(N3CCOCC3)cc2)nc2ccccc12.Cl
InChIKey: WWIVBRNQHDBBKB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 304.39, ALogP 4.05, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RQZXKXWTIOXUES-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.44, ALogP 4.6, HBA 4, HBD 0, PSA 49.58, QED 0.5
Compound (SMILES): c1ccc(C2=NN[C@@H]3c4ccccc4-c4ccccc4N3C2)cc1
InChIKey: FAYPZHNTUGZDIX-NRFANRHFSA-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 311.39, ALogP 4.18, HBA 3, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): Cc1cc(C)n(CCN(C)Cc2nc(Cc3ccccc3F)no2)n1
InChIKey: USLMMNNBTHYHKY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.41, ALogP 2.74, HBA 6, HBD 0, PSA 59.98, QED 0.66
Compound (SMILES): CCOC(=O)CC(=O)CSc1ncnc2c1cnn2-c1ccccc1
InChIKey: LJSJXDOWLOKVDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.41, ALogP 2.43, HBA 8, HBD 0, PSA 86.97, QED 0.28
Compound (SMILES): CN(C)/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C.F[B-](F)(F)F
InChIKey: NRLLJSDEQYBGQN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.42, ALogP 3.88, HBA 1, HBD 0, PSA 6.25, QED 0.6
Compound (SMILES): Clc1cccc(Cl)c1/C=C/c1nc2ccccc2[nH]1
InChIKey: DDSJNCADPJQCOX-CMDGGOBGSA-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 289.17, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n2C)cc1
InChIKey: IMFPSCTVAWAXGG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.56, ALogP 4.99, HBA 6, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): CC1(C)Cc2c(C#N)c(O)nc(-c3ccco3)c2CS1
InChIKey: HFQQRNXBYMJTFS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.36, ALogP 3.49, HBA 5, HBD 1, PSA 70.05, QED 0.87
Compound (SMILES): O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12
InChIKey: ALFOLCNABIRFNY-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.56, ALogP 3.87, HBA 8, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): CNc1ncncc1-c1ccccc1C(F)(F)F
InChIKey: ASSPHASQECFTKF-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): COCCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NCc1cccs1
InChIKey: JRFAGZKNWDXQOA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.98, ALogP 4.32, HBA 6, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1
InChIKey: BCOWKWPZIYVPAF-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 278.31, ALogP 3.58, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2ccco2)cc1
InChIKey: YOUZYXOPBZHMJQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.39, ALogP 3.24, HBA 8, HBD 1, PSA 95.07, QED 0.55