lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: MACVNKLDGVMIRJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.45, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)c3cccnc3Oc3ccc(Cl)cc32)cc1
InChIKey: XNGDKBLKXIZULK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.83, ALogP 4.43, HBA 4, HBD 1, PSA 71.53, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1
InChIKey: ZKEIMYPQAINNRE-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 413.46, ALogP 4.38, HBA 6, HBD 1, PSA 102.98, QED 0.6
Compound (SMILES): Cc1ccc2ncnc(Nc3ccccc3)c2c1
InChIKey: JFDWMFYUKLPRSP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.29, ALogP 3.68, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)c2nsc(Cl)c2Cl)cc1
InChIKey: DEIIWJBKMXPZLM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.2, ALogP 4.1, HBA 4, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cn1c(NCc2ccco2)nc2ccccc21
InChIKey: UBNUCQQDFYUHQK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.27, ALogP 2.78, HBA 4, HBD 1, PSA 42.99, QED 0.75
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc(Br)s1
InChIKey: NJESGTKAAQYDNZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 333.25, ALogP 1.96, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): COc1ccc(N2C(=O)CC(NNc3ccccc3)C2=O)cc1
InChIKey: XEVPXCAIPMAMQH-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 311.34, ALogP 1.94, HBA 5, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2C1=Nc1cccc(CO)c1
InChIKey: QEXXQXQOKDLQOY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 18690 nM (pChEMBL 4.730000019073486)
Descriptors: MW 297.27, ALogP 2.16, HBA 5, HBD 2, PSA 104.83, QED 0.67
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nnc2n1
InChIKey: PDDXDBGCCXRJGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481, ALogP 2.02, HBA 8, HBD 0, PSA 100.77, QED 0.51
Compound (SMILES): O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1
InChIKey: OFLUEWCNSWBQMJ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.46, ALogP 3.8, HBA 3, HBD 0, PSA 57.69, QED 0.63
Compound (SMILES): O=C(NC1=NCCS1)C1CC2CCC1C2
InChIKey: HTYLXNMMALQHHI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 224.33, ALogP 1.64, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cc(C(C)C)c(O)cc2C)cc1
InChIKey: LGZKMCPWHQJILP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.41, ALogP 4.87, HBA 3, HBD 3, PSA 70.59, QED 0.69
Compound (SMILES): C=CC(=O)OCCCCCCOC(=O)C=C
InChIKey: FIHBHSQYSYVZQE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 226.27, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.34
Compound (SMILES): COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC.Cl
InChIKey: SNNXKGFHWGONBN-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 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 69.41, QED 0.57
Compound (SMILES): Cn1c(NC(=O)c2ccccc2NC(=O)C(C)(C)C)nc2ccccc21
InChIKey: FXOKVFWLVUMPRO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.81, HBA 4, HBD 2, PSA 76.02, QED 0.75
Compound (SMILES): O=C(Nc1ccon1)c1csc2c1CCCC2
InChIKey: OQHBHRHNSIGOFY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 2.87, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1cccc(C(=O)OCC(=O)c2cccs2)n1
InChIKey: CQVOKTCATAUFAJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.45, ALogP 3.28, HBA 9, HBD 0, PSA 99.63, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: NTORHZPQIIALGG-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 = 5411 nM (pChEMBL 5.269999980926514)
Descriptors: MW 353.42, ALogP 2.69, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ncnn2-c2ccccc2)cc1
InChIKey: RAESXHNRMHZWEB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.43, ALogP 2.96, HBA 6, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)c1cccs1
InChIKey: DNOCCNKQRHBONF-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 375.37, ALogP 2.62, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(c2cc3[nH]c(S)nc3cc2F)CC1
InChIKey: VCSNQDQAKBSYLT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.38, ALogP 2.27, HBA 5, HBD 2, PSA 61.46, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(CCS(C)(=O)=O)NC(C)=O
InChIKey: XBPSXGZLIOMLQY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.4, ALogP 0.35, HBA 6, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(Cc3ccc(O)c(OCC)c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ONQLZXMLZPVABZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.52, ALogP 2.3, HBA 6, HBD 1, PSA 82.55, QED 0.76
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: HAJUZHWOPHZKNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.34, ALogP 3.86, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCCC1(Cc2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: YDLMGZKDOGOGKB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.5, ALogP 5.31, HBA 4, HBD 0, PSA 83.76, QED 0.27
Compound (SMILES): O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: UUEIWAKQMZXMSF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.55, ALogP 4.04, HBA 5, HBD 2, PSA 108.72, QED 0.37
Compound (SMILES): S=C1c2ccccc2CN1c1ccccc1
InChIKey: LSMGPJAXAJUTHT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.32, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC)cc1
InChIKey: IFGDWXUIQKDTTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.52, ALogP 2.63, HBA 5, HBD 2, PSA 108.57, QED 0.64
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cc(C)cc34)ccc21
InChIKey: KCPOAHUVIUVELB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.43, ALogP 5.09, HBA 5, HBD 2, PSA 95.63, QED 0.49
Compound (SMILES): Cc1cccc(OCCCn2c(=O)sc3ccccc32)c1
InChIKey: KJLZFSBURVDWKP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.39, ALogP 3.84, HBA 4, HBD 0, PSA 31.23, QED 0.67
Compound (SMILES): CC1CCC(NC(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: VBXOBCIZKNNJQW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.4, ALogP 1.45, HBA 5, HBD 2, PSA 83.96, QED 0.9
Compound (SMILES): CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: NPKCSLMQNNUGCF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 3.06, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCOCC1
InChIKey: JXALPPACEWUANG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.44, ALogP 4.06, HBA 3, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O
InChIKey: HLABBLWHSBJUNG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.49, ALogP 4.51, HBA 6, HBD 2, PSA 100.21, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1
InChIKey: WVVNRSNJRRGAJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.58, ALogP 4.66, HBA 6, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CCN(CC)c1ncnc2scc(C3COc4ccccc4O3)c12
InChIKey: LUURBQJWILSPPZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10274.49 nM (pChEMBL 4.989999771118164)
Descriptors: MW 341.44, ALogP 4.05, HBA 6, HBD 0, PSA 47.48, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: YZZMLZCSPXWQRI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 2106 nM (pChEMBL 5.679999828338623)
Descriptors: MW 270.33, ALogP 3.51, HBA 3, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc2c(c(C)nn2C)c1Oc1ccc(Cl)cc1
InChIKey: NBGGPEHUBYONTB-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 345.79, ALogP 3.9, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1
InChIKey: SUJOBIQBKZOXNC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500, ALogP 4.19, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CC3CCCO3)C2=O)o1
InChIKey: MRGZPBXZDLCNMZ-GHXNOFRVSA-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 309.41, ALogP 2.97, HBA 5, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): COc1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: KZNLFMDVONQYPI-RMKNXTFCSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.33, ALogP 4.11, HBA 3, HBD 1, PSA 59.42, QED 0.79
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2[N+](=O)[O-])sc1C(=O)N(C)C
InChIKey: CCAPEIFTEFWOTO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 334.36, ALogP 2.31, HBA 6, HBD 1, PSA 105.44, QED 0.68
Compound (SMILES): O=C(O)[C@@H]1Cc2[nH]cnc2C(c2cccnc2)N1
InChIKey: VGNLGLDWWOBVGG-RGURZIINSA-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 244.25, ALogP 0.49, HBA 4, HBD 3, PSA 90.9, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1OC
InChIKey: RWLNKNODPKRMGT-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 452.6, ALogP 4.21, HBA 4, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIKey: WKRFWFMOIVVSTK-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.32, ALogP 0.67, HBA 5, HBD 1, PSA 84.94, QED 0.65
Compound (SMILES): Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1
InChIKey: TYKIKQYJBYCZDB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.34, ALogP 3.89, HBA 2, HBD 2, PSA 54.7, QED 0.54
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC(=O)NCc2ccccc2)cc1OC
InChIKey: BTJSKXZWCMEXJR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 1582.03 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.53, ALogP 3.2, HBA 8, HBD 3, PSA 132.06, QED 0.39
Compound (SMILES): COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: LGWSQEBDDOOUIP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.48, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): N#Cc1c(-c2ccccc2)cc2nc3ccccc3n2c1N
InChIKey: INCPKQPXGWNQOO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.32, ALogP 3.61, HBA 4, HBD 1, PSA 67.11, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cnccn1
InChIKey: UICWJBSNQLXDQG-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 272.26, ALogP 1.91, HBA 5, HBD 2, PSA 93.21, QED 0.83
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: KUPKLCBPCGTBMX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.23, ALogP 2.64, HBA 5, HBD 1, PSA 102.45, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(F)cc1
InChIKey: RDLPRIJTWMTJTH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.43, ALogP 3.55, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1
InChIKey: ZUCWMTZNQIYZFB-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 342.35, ALogP 3.17, HBA 4, HBD 0, PSA 50.5, QED 0.72
Compound (SMILES): COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccncc3)n2)cc1
InChIKey: MOBOICBBXAVHFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.5, ALogP 3.6, HBA 9, HBD 2, PSA 103.19, QED 0.4
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)NC(=O)N1CCCC(=O)O
InChIKey: XNKVRXVTIXOUKA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 414.48, ALogP 3.7, HBA 5, HBD 2, PSA 95.94, QED 0.64
Compound (SMILES): Clc1nc(Cl)nc(Cl)n1
InChIKey: MGNCLNQXLYJVJD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 184.41, ALogP 1.83, HBA 3, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCc1ccco1
InChIKey: OMAFGSZPPXOHQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.85, ALogP 3.22, HBA 7, HBD 1, PSA 115.15, QED 0.42
Compound (SMILES): CCOC(=O)C(CO)(NC(C)=O)C(=O)OCC
InChIKey: ZJJNFDMJQOSWEJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 247.25, ALogP -1.02, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C(=O)NC2CCCCC2)c2ccc3ncccc3c2)cc1
InChIKey: KKNAKXNPQYCUMM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 565.67, ALogP 5.85, HBA 6, HBD 1, PSA 89.99, QED 0.29
Compound (SMILES): CCOC(=O)N1CCC(NS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIKey: BDOICQDJISCUTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.87, ALogP 1.57, HBA 6, HBD 2, PSA 114.04, QED 0.77
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1ccccc1
InChIKey: SSYAUVNBEGNTHT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.36, ALogP 3.38, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCc1cccc2c(C(=O)CSc3nnc(-c4ccncc4)n3C)c[nH]c12
InChIKey: UBONFVZHIHKJBB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.47, ALogP 3.9, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): Cc1ccc(OCCn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: WPBQMUJADFXGOK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.24, ALogP 1.58, HBA 7, HBD 0, PSA 71.05, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIKey: XIXCJTSEWRSESZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 347.2, ALogP 5.27, HBA 3, HBD 1, PSA 55.13, QED 0.7
Compound (SMILES): OCc1ccccc1OCCOc1ccc(Cl)c2cccnc12
InChIKey: SAILURCVVULXSY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.78, ALogP 3.84, HBA 4, HBD 1, PSA 51.58, QED 0.7
Compound (SMILES): CN(C)CCCNS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: FXYFDLSNCLJHMY-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 420.97, ALogP 3.18, HBA 5, HBD 1, PSA 65.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: HUWJGXNBQBUARJ-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 353.38, ALogP 2.62, HBA 5, HBD 3, PSA 96.53, QED 0.72
Compound (SMILES): CSc1cccc(NC(=O)COc2ccccc2)c1
InChIKey: WVMNTDGTRGRCQT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.36, ALogP 3.43, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1
InChIKey: JEMDFWPKMWYJLD-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.34, ALogP 4.19, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CSc1c(SCc2ccccc2)cnn(-c2ccccc2)c1=O
InChIKey: FTCJJPFQWWUBGS-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 340.47, ALogP 4.25, HBA 5, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): C#Cc1ccc([C@@H]2C=C(C(=O)O)O[C@H](OCCCCO)C2)cc1
InChIKey: BCVWLDHVDXAKCV-WBVHZDCISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.35, ALogP 2.26, HBA 4, HBD 2, PSA 75.99, QED 0.6
Compound (SMILES): CCOc1ccc(OCC)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: HUMYIABIQUEZGF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 379.46, ALogP 3.29, HBA 7, HBD 1, PSA 90.41, QED 0.68
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(N)c(Br)cc(C)c2n1
InChIKey: WQDAAKIYFYJSFN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.23, ALogP 3.03, HBA 4, HBD 1, PSA 51.38, QED 0.81
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3nn(C)cc3Cl)n2)cc1
InChIKey: PPBSJEOSYCPVJN-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 329.79, ALogP 2.88, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): CCOC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: JWNKTKKBPANCLR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.43, ALogP 1.68, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): CCSCc1nnc(SCC(=O)c2ccc(OC)cc2)n1C
InChIKey: JXKHFBJVRKQVNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.47, ALogP 3.05, HBA 7, HBD 0, PSA 57.01, QED 0.54
Compound (SMILES): COc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: LBIXANLNKKWPGK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.55, ALogP 4.12, HBA 8, HBD 1, PSA 100.1, QED 0.43
Compound (SMILES): O=C(CSc1ccsc1[N+](=O)[O-])Nc1cccc(F)c1
InChIKey: DWNVBBROXPNEEY-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 = 2920.92 nM (pChEMBL 5.53000020980835)
Descriptors: MW 312.35, ALogP 3.53, HBA 5, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2ccc(C(=O)O)cc2)c2c3c(sc2n1)CCCC3
InChIKey: BLRHIRFXVFTEHE-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.58, ALogP 5.12, HBA 6, HBD 2, PSA 92.18, QED 0.41
Compound (SMILES): C=CCN1CCN(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.Cl
InChIKey: LWIKHUXKLXJXKL-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 380.49, ALogP 2.27, HBA 5, HBD 1, PSA 53.01, QED 0.56
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2nc1N1CCOCC1
InChIKey: RFQLBDFMRRJASA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.53, ALogP 3.51, HBA 7, HBD 1, PSA 76.58, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)cc1c(O)nncn12
InChIKey: KXJWAEXDONFCJV-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 199.21, ALogP 1.9, HBA 4, HBD 1, PSA 50.42, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)CCC2
InChIKey: JLEITYNLKAXFNO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.43, ALogP 4.97, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1
InChIKey: RFMSJYSXMZRNAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 466.56, ALogP 3.33, HBA 7, HBD 2, PSA 102.32, QED 0.41
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: DTBNAXOZCXXWDM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f2(ATP) assay
Measurement: AC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.51, ALogP 4.7, HBA 8, HBD 0, PSA 69.38, QED 0.41
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(=O)NCc1ccccc1
InChIKey: AAORDTZDTMACMK-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 363.35, ALogP 1.84, HBA 7, HBD 2, PSA 127.64, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: NGIHSUMPEUDPGI-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.43, ALogP 1.59, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NN=C(S)Nc2ccccc2)C1=O
InChIKey: ZODHDCQBQXQOQE-ZRDIBKRKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.41, ALogP 1.43, HBA 5, HBD 4, PSA 102.9, QED 0.12
Compound (SMILES): NCCNC(=S)S
InChIKey: NJGRNRAXMBFJJY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 136.25, ALogP -0.25, HBA 2, HBD 3, PSA 38.05, QED 0.36
Compound (SMILES): Cc1ccn2c(Nc3ccccc3)c(-c3c[nH]c4ccccc34)nc2c1
InChIKey: QPBMAJXYQIHLEN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 338.41, ALogP 5.53, HBA 3, HBD 2, PSA 45.12, QED 0.45
Compound (SMILES): COc1cc(OC)c(C(=O)NC2CCCCCC2)cc1OC
InChIKey: OBDMISDFLMVPNH-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 307.39, ALogP 3.17, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCN(CC)c1ncnc2c1ncn2Cc1c(Cl)cccc1Cl
InChIKey: ITJIOYIWZIUCSN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 350.25, ALogP 4.03, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): Cc1c2ccccc2nc2c(F)c(NCCO)c(F)c(F)c12
InChIKey: RQSNRKFSTICTSR-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.29, ALogP 3.52, HBA 3, HBD 2, PSA 45.15, QED 0.57
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIKey: ZTZNPEAFKDHEEG-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 2.97, HBA 5, HBD 0, PSA 58.56, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1C
InChIKey: ZYLAYMKSXNQCIL-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.53, ALogP 4.27, HBA 7, HBD 1, PSA 86.24, QED 0.43