lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)s1
InChIKey: SGCFCXIWUYIDPX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.42, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: UFEAGCIMDXQMSV-DEOSSOPVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 605.74, ALogP 5.06, HBA 7, HBD 4, PSA 151.51, QED 0.17
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2ccccc12
InChIKey: VDMQMGVADQHYAC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.45, ALogP 2.12, HBA 4, HBD 1, PSA 89.7, QED 0.88
Compound (SMILES): Cc1ccc(-n2cc(-c3ccccc3)c3c(O)ncnc32)cc1
InChIKey: KELRPWLCINPZTR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CC12COC3(C(=O)Nc4ccccc4)CC1CCC32C
InChIKey: GAMUGJJTKGMFOH-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 271.36, ALogP 3.22, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NCC2CCCO2)ccc1OCC#N
InChIKey: KQOLYUPTROJUCJ-FNORWQNLSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.39, ALogP 1.45, HBA 7, HBD 1, PSA 106.88, QED 0.51
Compound (SMILES): Cc1ccc(OCC(=O)NCc2ccco2)cc1C
InChIKey: WAXAUIXWZSKDGZ-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 259.31, ALogP 2.59, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1
InChIKey: BZKYLINADYBOTH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.32, ALogP 0.35, HBA 7, HBD 2, PSA 93.96, QED 0.79
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: WOZRHAMGRYQYDN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 552.7, ALogP 4.78, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): Cc1ccccc1CCNC(=O)C1CCN(S(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1
InChIKey: XNQDRTDPIXIMJA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.56, ALogP 1.73, HBA 7, HBD 1, PSA 110.08, QED 0.58
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIKey: MKWMMNORRJNSKN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.33, ALogP 0.38, HBA 7, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): O=C(O)CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N(Cc3ccc(F)cc3)C2=O)[nH]c2ccccc12
InChIKey: PSKAJKMJFXYKJG-UYRXBGFRSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 522.56, ALogP 2.66, HBA 5, HBD 4, PSA 131.6, QED 0.19
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)cc1C
InChIKey: ZOTGZILUJKHCTL-FYJGNVAPSA-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 412.45, ALogP 4.67, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1
InChIKey: UOJRMGUARHLASY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.32, ALogP 3.3, HBA 5, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(C)s1
InChIKey: VEZVROUIORUOSL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.37, ALogP 2.7, HBA 6, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): CC1(C)Cc2c(sc3c4nnnn4c4nnnn4c23)CO1
InChIKey: PDZSVNFHKWFKTR-UHFFFAOYSA-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 302.32, ALogP 0.63, HBA 10, HBD 0, PSA 95.39, QED 0.47
Compound (SMILES): COc1cc(Nc2ccccc2Cl)c([N+](=O)[O-])nc1[N+](=O)[O-]
InChIKey: NAWUVGVTDMMZCQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.68, ALogP 3.3, HBA 7, HBD 1, PSA 120.43, QED 0.66
Compound (SMILES): O=C(CNC1CCCCCC1)Nc1ccccc1N1CCCCC1.O=C(O)C(=O)O
InChIKey: PWVNNPNSFALPRM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.49, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): O=C(CCc1nnc(CCCc2ccccc2)o1)NCCCC1CCCC1
InChIKey: PGPRAURCIKTBGU-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 369.51, ALogP 4.26, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CC1(C)CC2=Nc3cc4c(cc3C(c3ccc5c(c3)OCO5)C2=C(O)C1)OCO4
InChIKey: RNWISTFMMHUEEQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 391.42, ALogP 4.99, HBA 6, HBD 1, PSA 69.51, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1
InChIKey: LROMAGJUGRDNIG-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 311.38, ALogP 3.91, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): Sc1nnc(CSCc2ccccc2Cl)n1C1CCCCC1
InChIKey: DFBXAKHLLSUYNY-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 353.94, ALogP 5.16, HBA 5, HBD 1, PSA 30.71, QED 0.75
Compound (SMILES): Clc1ccc2oc(-c3cccnc3NCc3ccccc3)nc2c1
InChIKey: SPSQGDIGJAIYSM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.79, ALogP 5.16, HBA 4, HBD 1, PSA 50.95, QED 0.56
Compound (SMILES): Cl.OC(COCC1COc2ccccc2O1)CN1CCc2ccccc2C1
InChIKey: PEBFFONBKFVQTP-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 355.43, ALogP 2.26, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1ccncc1
InChIKey: APPNVXZUDMZANE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.37, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CCOC(=O)Cc1c(C)nc2c(-c3ccc(Cl)cc3)c(C)nn2c1O
InChIKey: LIOIFWMPGRGIMX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.81, ALogP 3.48, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): CSc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: MODVLMAXYWTGCP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.41, ALogP 4.04, HBA 5, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): Cn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: AWMQHQDTPFMYHT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.27, ALogP 0.87, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): COc1ccc(CNC2CC(=O)N(C)C2=O)cc1
InChIKey: RWSWJRKORRQJIN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.28, ALogP 0.54, HBA 4, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1.Cl
InChIKey: NQYYUEALMZXRFI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.43, ALogP 4.57, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C(C)(C)C)C4)nc1C
InChIKey: ZAUPFMSUBLIRBB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 489.62, ALogP 3.58, HBA 10, HBD 1, PSA 116.07, QED 0.54
Compound (SMILES): C=CCN1C(=O)NC(c2ccc(OC)cc2)(C(F)(F)F)S/C1=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: IOWHZGXWIXJENG-GYHWCHFESA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 597.62, ALogP 4.66, HBA 9, HBD 1, PSA 108.54, QED 0.31
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: USGIVNNGXYZTPU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.48, ALogP 4.08, HBA 4, HBD 2, PSA 59.59, QED 0.66
Compound (SMILES): CC1CCN(C(=S)c2ccc3c(c2)OCO3)CC1
InChIKey: NSDXBJZGYJFKIB-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 263.36, ALogP 2.82, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: KQUICZOSRWZWAH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.56, ALogP 2.83, HBA 5, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cn1c(CCNS(=O)(=O)c2ccccc2)nc2cc([N+](=O)[O-])ccc21
InChIKey: SYQPMWLSLKVGLC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.4, ALogP 2, HBA 6, HBD 1, PSA 107.13, QED 0.53
Compound (SMILES): COC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C(C)C)c1
InChIKey: DRRZNTKYIFPIEF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.38, ALogP 1.59, HBA 9, HBD 0, PSA 97.35, QED 0.65
Compound (SMILES): CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: YLQNJKBADKOIQU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.48, ALogP 1.57, HBA 6, HBD 0, PSA 83.47, QED 0.82
Compound (SMILES): O=C(CSc1cn(Cc2ccccc2)c2ccccc12)N1CCOCC1
InChIKey: IPTFATWBXWSTRY-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 366.49, ALogP 3.64, HBA 4, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): c1cc2c(cc1-c1n[nH]cc1CN1C[C@H]3C[C@H]4C[C@@H](C3)C[C@H]1C4)OCO2
InChIKey: HBMFLTDCCYOFQB-OUPMTCJGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.45, ALogP 3.82, HBA 4, HBD 1, PSA 50.38, QED 0.91
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C1(C(=O)N3c4c(cccc41)C(C)CC3(C)C)C(C#N)=C(N)O2
InChIKey: IGKBQQYBPQYDAW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 451.53, ALogP 4.19, HBA 6, HBD 1, PSA 97.17, QED 0.6
Compound (SMILES): COc1cc(-c2nc3ccc(C)cn3c2Nc2ccc3c(c2)OCCO3)ccc1O
InChIKey: MONKOCZVNAKXRD-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 403.44, ALogP 4.54, HBA 7, HBD 2, PSA 77.25, QED 0.52
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N(C(C)C)C2=O)cc1
InChIKey: SCZZHMBFGGVGDZ-BOPFTXTBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 3.07, HBA 5, HBD 0, PSA 80.06, QED 0.6
Compound (SMILES): CC1CN(CCCOc2ccccc2-c2ccccc2)CC(C)O1.O=C(O)C(=O)O
InChIKey: PQIDOEHQTVEHTR-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 325.45, ALogP 4.23, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: RCLFLJSSFWROMF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.42, ALogP 3.92, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(C1CCCN(Cc2ccccc2)C1)N1CCc2ccccc2C1.O=C(O)C(=O)O
InChIKey: CVFPITPMXFHTMU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  133.3 nM (pChEMBL 6.875)
Descriptors: MW 334.46, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3o2)n1
InChIKey: ARZYORFXUISAPF-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 314.37, ALogP 2.97, HBA 6, HBD 1, PSA 80.91, QED 0.75
Compound (SMILES): O=C1CC(=O)CC(c2ccccc2Cl)C1
InChIKey: BPFBAVBCEHCMFU-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 222.67, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CC1CN(c2cc(-c3ccccc3)c3ccccc3n2)CC(C)O1
InChIKey: UZXIGSNSCQTFTO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.42, ALogP 4.52, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): CC(C)CC(NC(=O)CCCNC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3)C(=O)O
InChIKey: UKEGJFCNVSBHRO-JCOIWJHGSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 582.69, ALogP 3.03, HBA 9, HBD 3, PSA 158.72, QED 0.18
Compound (SMILES): CCN(CC)C(=O)c1ccc(-c2cccs2)s1
InChIKey: IJEMYRHNCXHVIJ-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 265.4, ALogP 3.96, HBA 3, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CN(Cc1ccc2nonc2c1)Cc1nc(Cc2cccc(F)c2)no1
InChIKey: JTVJFAVTBDDLDR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.36, ALogP 2.97, HBA 7, HBD 0, PSA 81.08, QED 0.53
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1
InChIKey: AGKJEXHCYJVYBJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.38, ALogP 3.91, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccccc1
InChIKey: DJVYNAMGIBOBFU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Fc1cccc(CCN2C(S)=NC[C@@H]2CC2CCCCC2)c1
InChIKey: LZKVLHITYWKZIF-KRWDZBQOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.48, ALogP 4.31, HBA 2, HBD 1, PSA 15.6, QED 0.8
Compound (SMILES): O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCCC1
InChIKey: QBGNBCNFOZTKHI-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.78, ALogP 4.26, HBA 3, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COc1cccc(/C(O)=C/c2nc3ccc(C(=O)NCCc4cccc(C)c4)cc3nc2O)c1
InChIKey: RTVLEAXHBFOWBS-XYGWBWBKSA-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 455.51, ALogP 4.68, HBA 6, HBD 3, PSA 104.57, QED 0.35
Compound (SMILES): CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)nn(Cc5ccccc5Cl)c4C)cc3n2)s1
InChIKey: VUDWJJMXFHRVDM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 559.02, ALogP 6.81, HBA 7, HBD 1, PSA 77.11, QED 0.25
Compound (SMILES): CCCn1c(N)c(C(=O)COc2ccc(Br)cc2F)c(=O)n(C)c1=O
InChIKey: VIXXWAQOYPOSGC-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 414.23, ALogP 1.7, HBA 7, HBD 1, PSA 96.32, QED 0.73
Compound (SMILES): COCCCn1c(S)nnc1-c1ccccc1Cl
InChIKey: UPKKQODMZQGYIR-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 283.78, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.68
Compound (SMILES): Nc1cccc(C2=Nc3cccc4cccc(c34)N2)c1
InChIKey: YYYQAYCQDWCUAD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2997.34 nM (pChEMBL 5.519999980926514)
Descriptors: MW 259.31, ALogP 3.93, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1OC
InChIKey: DVPDOKXVLZZTST-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.48, ALogP 3.97, HBA 7, HBD 0, PSA 70.65, QED 0.41
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: LJUFQFXDVDKVNZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.43, ALogP 1.62, HBA 4, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): Cc1nnc(SCCN2CCOCC2)c2nn(-c3ccccc3F)c(C)c12
InChIKey: CZTYNKFSRSTALT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.48, ALogP 3, HBA 7, HBD 0, PSA 56.07, QED 0.63
Compound (SMILES): CC(CCc1ccccc1)NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O
InChIKey: MIXLJFDUWCBMOK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 562, ALogP 4.05, HBA 8, HBD 3, PSA 164.94, QED 0.14
Compound (SMILES): Cn1cc(Cl)c(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)n1
InChIKey: DUWOQGLZJFBHPW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.75, ALogP 2.84, HBA 7, HBD 1, PSA 102.95, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(CC(C)C)on1
InChIKey: XBXPQKCYCQFVCK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.33, ALogP 5.29, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)cc1
InChIKey: RMXODHSIBMGBRN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.79, ALogP 3.09, HBA 4, HBD 1, PSA 73.91, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(c3ccc(N)cc3C#N)CC2)cc1
InChIKey: WEMPYXAECKNKHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.38, ALogP 2.48, HBA 5, HBD 1, PSA 65.52, QED 0.88
Compound (SMILES): O=C(c1cccc2cccc(O)c12)N1CCCCC1
InChIKey: DMJXLYWDORKYNG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 3.17, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CN(C)c1ccnc(Oc2ccccc2)c1C#N
InChIKey: LBCOHQRBXSMFHT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.28, ALogP 2.81, HBA 4, HBD 0, PSA 49.15, QED 0.83
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: RACDZEOBXIZNCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 1.2, HBA 5, HBD 2, PSA 104.81, QED 0.75
Compound (SMILES): CSc1cccc(CNC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)c1
InChIKey: BHGBRJGWPMUGGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 436.5, ALogP 4.48, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CNc1nc(SC)nc2ccsc12
InChIKey: QQHCNHFIVXEYLP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 211.31, ALogP 2.45, HBA 5, HBD 1, PSA 37.81, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: UGSQBUVQXIDCBD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.62, ALogP 4.66, HBA 4, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCCc1ccc(C(F)(F)F)cc1
InChIKey: RNERRYZPCJRZDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.84, ALogP 5.42, HBA 1, HBD 2, PSA 24.39, QED 0.42
Compound (SMILES): O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1C1CCCCC1
InChIKey: WHZAVWFYHFQBTH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.41, ALogP 3.85, HBA 5, HBD 2, PSA 74.33, QED 0.77
Compound (SMILES): CC(C)c1nnc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)s1
InChIKey: SCYKFKYAQUPOMF-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 413.46, ALogP 2.3, HBA 9, HBD 1, PSA 108.23, QED 0.68
Compound (SMILES): Cc1ccccc1OCCN(C#N)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: XVVBDOCUOGLIMR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.42, ALogP 1.68, HBA 8, HBD 0, PSA 81.41, QED 0.56
Compound (SMILES): Cc1c(C)c2cc(Cl)c(OCc3nn[nH]n3)cc2oc1=O
InChIKey: CGXYYKKOSODLLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.71, ALogP 2.16, HBA 6, HBD 1, PSA 93.9, QED 0.75
Compound (SMILES): Cc1ncc(CN2CCCC(C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)cn1
InChIKey: SLGDRZFZLZVKLF-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 404.49, ALogP 4.44, HBA 4, HBD 1, PSA 58.12, QED 0.68
Compound (SMILES): Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)cc1
InChIKey: YECAWEUPRWWWMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.42, ALogP 4.88, HBA 3, HBD 2, PSA 61.27, QED 0.79
Compound (SMILES): CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIKey: QRLZRDWATLCERM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.79, ALogP 1.04, HBA 4, HBD 1, PSA 80.31, QED 0.9
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: NYEVYEFQFWJZHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.9, ALogP 4.08, HBA 4, HBD 1, PSA 65.79, QED 0.67
Compound (SMILES): CC1(C)NC(=O)N(CCCCSc2ccc(Cl)cc2)C1=O
InChIKey: NZRDPGZJCGVICL-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 326.85, ALogP 3.54, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC1(C)CC(=O)C=C(NC2=CC3OC(c4ccccc4)OCC3OC2=O)C1
InChIKey: FJBVTNQRXYGGMH-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 369.42, ALogP 2.77, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)c(N)c2)cc1
InChIKey: LMCLQTHHLNHUPN-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 263.32, ALogP 1.27, HBA 5, HBD 3, PSA 112.2, QED 0.71
Compound (SMILES): O=C(CSc1ccc2ccccc2c1Br)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
InChIKey: ZZTJUULXBBRWCD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 546.51, ALogP 5.58, HBA 5, HBD 2, PSA 87.63, QED 0.4
Compound (SMILES): CNC(=O)c1csc(-c2ccc(C)cc2)n1
InChIKey: YCPAGPICVBZPSO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.31, ALogP 2.48, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.Cl
InChIKey: GGFKFGKCGOBIHL-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 535.11, ALogP 4.23, HBA 5, HBD 2, PSA 98.82, QED 0.48
Compound (SMILES): CCSc1nnc(NC(=O)c2cnccn2)s1
InChIKey: CMFHVQJIJCYAEI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.34, ALogP 1.69, HBA 7, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): c1ccc2c(-c3nn4nnnc4c4ccccc34)cccc2c1
InChIKey: ZKDIEBJFRGIFDQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.32, ALogP 3.49, HBA 5, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)cc2Cl)CC1
InChIKey: FXODFKSCTMISKJ-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  67290 nM (pChEMBL 4.171999931335449)
Descriptors: MW 447.96, ALogP 4.67, HBA 6, HBD 1, PSA 68.23, QED 0.56