lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2cccc(Nc3ccccc3)c2)cc1
InChIKey: WULZIURTBVLJRF-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 260.34, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(c3[nH]cnc4ncnc3-4)CC2)cc1
InChIKey: ICAARADRKONXBF-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 310.36, ALogP 1.64, HBA 6, HBD 1, PSA 70.17, QED 0.79
Compound (SMILES): Cc1cccc2cc(CN(CCN3CCCC3)C(=O)NC3CCCCC3)c(O)nc12
InChIKey: AFVNZFNIJYFCSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.56, ALogP 4.19, HBA 4, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): CCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIKey: AUCTWCKWYMANKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 357.45, ALogP 4.24, HBA 4, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1
InChIKey: OOJYVOXEFZVRNL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.56, ALogP 4.56, HBA 3, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): Cc1ccc(CNc2cc(C)nc3nc(-c4cccc(C)c4)nn23)cc1
InChIKey: BRYIYACETOPSFH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCCCC1
InChIKey: NCFMUKJXYRXFJE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.5, ALogP 4.43, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2
InChIKey: PWVPMWHZFKAUMG-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 245.28, ALogP 3.75, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): C[C@@H]1O[C@@H](OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-LPTZEFPASA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  3260 nM (pChEMBL 5.486999988555908)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1
InChIKey: VDCOTGMNPNVIKJ-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 393.3, ALogP 4.84, HBA 5, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: IZKDAZJREYBVCJ-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 13398 nM (pChEMBL 4.869999885559082)
Descriptors: MW 427.96, ALogP 4.91, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1Cc1cc(=O)n2ccsc2n1
InChIKey: NQPNWKJSVGAUOE-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.38, ALogP 2.71, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1
InChIKey: LLSXYFJOCGQBQY-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 452.26, ALogP 5.27, HBA 6, HBD 0, PSA 78.63, QED 0.31
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: CRHKUMWOQVFSSH-YBEGLDIGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 422.87, ALogP 4.15, HBA 6, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4
InChIKey: WAGKDZAKZRWBPJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.58, ALogP 3.64, HBA 10, HBD 0, PSA 87.72, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: BQMHPATXTVZSSW-PMACEKPBSA-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 528.65, ALogP 3.58, HBA 7, HBD 3, PSA 139.48, QED 0.4
Compound (SMILES): CCN(CCO)CCO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: SEIIVYZZBVWVTH-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.53
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: INJPSDSANLQOJT-JLHYYAGUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.29, ALogP 2.38, HBA 6, HBD 0, PSA 89.28, QED 0.37
Compound (SMILES): Cl.Fc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1
InChIKey: BGIVQHVIUBHNKU-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 285.35, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: HILIMHHZWMHIAJ-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.51, ALogP 3.18, HBA 5, HBD 2, PSA 104.39, QED 0.6
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1
InChIKey: NLZAXTYIQKEHKH-FNORWQNLSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 297.74, ALogP 4.69, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): CCC(CC)c1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: IQFQTDYPOBRKEW-BQYQJAHWSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 291.38, ALogP 3.69, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1
InChIKey: BVIZLXODZFQSIE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 316.41, ALogP 2.24, HBA 5, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: FIAAERFPZWWKON-UYAOXDASSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.34, ALogP 4.36, HBA 5, HBD 0, PSA 62.21, QED 0.69
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 = 11880.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(O)cc1
InChIKey: GRVPLNXGNWRXNH-GHXNOFRVSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  55420 nM (pChEMBL 4.25600004196167)
Descriptors: MW 308.29, ALogP 2.67, HBA 5, HBD 2, PSA 91.58, QED 0.52
Compound (SMILES): CCSc1nnc(NC(=O)c2cccc3ccccc23)s1
InChIKey: SAPFPVGDYXMOAZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.42, ALogP 4.06, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(OC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: RYXYZTPMAHBIEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.71, HBA 3, HBD 1, PSA 51.32, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccn2)cc1
InChIKey: AOZADGCVPIOPEO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.37, ALogP 2.61, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KYXTWHJZADAXOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.37, HBA 5, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)s1
InChIKey: WJXBOIFGMCKVJZ-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 447.46, ALogP 3.09, HBA 11, HBD 2, PSA 166.04, QED 0.32
Compound (SMILES): NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: QOCIZDBLUXLIIB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.35, ALogP 0.93, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Br)cc1
InChIKey: WUVFQBOKHJGBFF-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 424.29, ALogP 4.59, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): COc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12
InChIKey: POMUQRAYCOZYGL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIKey: MFMWABKBLWQCHL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1
InChIKey: SQXSXXRXAHKMEG-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1
InChIKey: BNYFLVZOPYNPKK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.43, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccnc2)n1
InChIKey: TUXBZYWRMPRTKD-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.32, ALogP 2.76, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: MEEDWCOTUDHGMN-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 349.35, ALogP 1.82, HBA 6, HBD 3, PSA 129.81, QED 0.62
Compound (SMILES): c1ccc(C2(Cn3ccc4ccccc43)OCCO2)cc1
InChIKey: QRCFBEDWMBJLQU-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 279.34, ALogP 3.54, HBA 3, HBD 0, PSA 23.39, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: PIAGLTZTUCTOFR-VOTSOKGWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: YYTIMHCPHWAKOV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.59, ALogP 3.38, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S
InChIKey: LIUQYDCGBFNWRX-SAPNQHFASA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GAHOHTVFWDBEJA-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  31200 nM (pChEMBL 4.50600004196167)
Descriptors: MW 387.44, ALogP 3.33, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: LYUBETMMBKVDRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 1, PSA 131.99, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)c1
InChIKey: VRXFDXJDRFCQEU-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.88, ALogP 5.2, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): NC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: FXSDYUXIDOAUCM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.35, ALogP 2.55, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(c2ccc(C)cc2)C=N1
InChIKey: ZIJVAFAOGXCOHO-PFONDFGASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.32, ALogP 2.7, HBA 5, HBD 0, PSA 65.69, QED 0.49
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1nc[nH]n1
InChIKey: OOKKURZGDGCSCX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 339.74, ALogP 3.52, HBA 5, HBD 2, PSA 96.7, QED 0.59
Compound (SMILES): COc1ccc(CC(C)Nc2cccc(SC)c2)cc1
InChIKey: GWQHCBYXJOXBFX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 21988.12 nM (pChEMBL 4.659999847412109)
Descriptors: MW 287.43, ALogP 4.46, HBA 3, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C
InChIKey: ANJANFRSBIYZLA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.57, ALogP 4.14, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): Cc1cc(C)c(C(=O)CC(=O)c2ccccc2Cl)c(O)c1
InChIKey: PLDZLVPRRLTYPO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.76, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): O=C(NCCN1CCOCC1)c1csc2c1CCCCC2
InChIKey: NBXLWZXLXLWZEQ-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 308.45, ALogP 2.08, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIKey: DENOBPZNKHUPRW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  11970 nM (pChEMBL 4.921999931335449)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCN(CCO)CC1)CCCC2
InChIKey: RPRYFZGVQUZOGP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.03, ALogP 3.94, HBA 5, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JOHWJNITFKMFJL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: OGEDGQLVMMUECC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.4, ALogP 4.26, HBA 5, HBD 0, PSA 56.51, QED 0.4
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-WCYYRZDKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CC3CCCO3)c(O)nc2c1
InChIKey: ISLCRROONXJVSC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4424 nM (pChEMBL 5.349999904632568)
Descriptors: MW 474.57, ALogP 3.36, HBA 9, HBD 1, PSA 98.42, QED 0.37
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)N1CCN(C)CC1
InChIKey: ACZACWCICWPFTL-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 353.44, ALogP 1.66, HBA 6, HBD 1, PSA 63.6, QED 0.38
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
InChIKey: ZCOLJUOHXJRHDI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 432.38, ALogP 0.05, HBA 10, HBD 6, PSA 170.05, QED 0.33
Compound (SMILES): Nc1nc(N)c(N=Nc2ccc(C(=O)O)cc2)c(N)n1
InChIKey: KJXBXATYKAWGBL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.26, ALogP 1.34, HBA 8, HBD 4, PSA 165.86, QED 0.61
Compound (SMILES): CC(Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: QBCLNXPVSFEBCZ-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 500.61, ALogP 5.04, HBA 8, HBD 2, PSA 101.05, QED 0.3
Compound (SMILES): CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
InChIKey: KFHGMDQXMFHRIX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.54, ALogP 3.78, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): O=C(CN1CCC(c2nc3ccccc3s2)CC1)N1CCCCC1
InChIKey: TUWPCSCAABEMCX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.5, ALogP 3.49, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): O=C1NC(=S)N=C1c1c(O)[nH]c2ccccc12
InChIKey: LDKGWRNPHCOREJ-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 245.26, ALogP 1.08, HBA 3, HBD 3, PSA 77.48, QED 0.66
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(-c2ccc(F)cc2)s1
InChIKey: BCKLSVBCMWGATI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.85, ALogP 5.21, HBA 6, HBD 1, PSA 80.91, QED 0.5
Compound (SMILES): COc1cccc(OCC(=O)NN=C(S)Nc2ccc(Cl)cc2Cl)c1
InChIKey: SYZQQPAJYFWRJA-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 400.29, ALogP 3.81, HBA 4, HBD 3, PSA 71.95, QED 0.3
Compound (SMILES): CCN(Cc1nc(O)c2ccccc2n1)Cc1nc(O)c2cc(OC)c(OC)cc2n1
InChIKey: NFVLKFQKNKQLTN-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 421.46, ALogP 3.02, HBA 9, HBD 2, PSA 113.72, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)cc3)c2C)cc1
InChIKey: PFYRGQOJJKGTTB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 455.56, ALogP 5.18, HBA 5, HBD 2, PSA 88.91, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccccn2)cc1
InChIKey: RFBCIRIGMVSMMQ-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 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)n2)cc1OC
InChIKey: KWQWGMHYHQVZIL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.57, ALogP 3.33, HBA 9, HBD 1, PSA 108.45, QED 0.46
Compound (SMILES): COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2cccc(C)c2)cc1
InChIKey: ASANWFPJRXOLPD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 4.99, HBA 4, HBD 2, PSA 79.08, QED 0.65
Compound (SMILES): CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1
InChIKey: KPJZHOPZRAFDTN-CLCXKQKWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.47, ALogP 1.94, HBA 4, HBD 2, PSA 57.5, QED 0.88
Compound (SMILES): Clc1ccc(-c2noc(CSc3nnc(Cc4cccs4)n3-c3ccccc3)n2)cc1
InChIKey: XYHQTULOLCXQFE-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 465.99, ALogP 5.92, HBA 8, HBD 0, PSA 69.63, QED 0.28
Compound (SMILES): COC(=O)c1cn(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIKey: ODSMFQLLMRTLDM-PKNBQFBNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.41, ALogP 2.59, HBA 7, HBD 1, PSA 95.86, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIKey: GYZIJDSQMMANKN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.37, ALogP 4.14, HBA 4, HBD 1, PSA 85.13, QED 0.56
Compound (SMILES): Cc1nc2c(cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)c3ccsc32)s1
InChIKey: MPSXPWMJSXBEON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.56, ALogP 4.03, HBA 8, HBD 0, PSA 81.62, QED 0.47
Compound (SMILES): CCOCCCN=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YCESMTOYLZASOV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.44, ALogP 1.46, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): Cc1occc1C(=O)NN=C(S)Nc1ccccc1
InChIKey: NMHPVJXPRNWBMG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.33, ALogP 2.63, HBA 3, HBD 3, PSA 66.63, QED 0.35
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1
InChIKey: HJJQDEPXZWEYSL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 447.52, ALogP 2.44, HBA 7, HBD 1, PSA 95.5, QED 0.6
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1
InChIKey: ILADEOYTPHOEJG-LYBHJNIJSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 426.52, ALogP 5.11, HBA 3, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=c1cnc(-c2ccc(Cl)cc2)cn1O
InChIKey: WEMJPHHAVBJDQF-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 222.63, ALogP 1.8, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1cc3ccccc3o1)n2CC
InChIKey: BXWMPXZMHNABQH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.48, ALogP 4.95, HBA 7, HBD 0, PSA 74.33, QED 0.24
Compound (SMILES): CCn1c(SCc2ccccc2F)nc(=O)c2c(C(=O)OC)cc(C3CC3)nc21
InChIKey: KPLYHAUEVWSWPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.47, ALogP 3.91, HBA 7, HBD 0, PSA 74.08, QED 0.35
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: PYIOVQGIPYAQEH-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 503.62, ALogP 2.99, HBA 6, HBD 1, PSA 105.25, QED 0.51
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: GEQITIGPNNMFHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 535.57, ALogP 4.1, HBA 10, HBD 0, PSA 108.44, QED 0.36
Compound (SMILES): COc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: DVJLPHFMBUSVQN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 2.86, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): CC12CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)(OC1=O)C2(C)C
InChIKey: HHEWFUZKEUYRFP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.56, ALogP 4.04, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C(CCc1ccccc1)NCc1ccccn1
InChIKey: WFFQWKXPKXIRJG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.31, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.87