lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1
InChIKey: KOUNATJCCLCRBB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.91, ALogP 4.38, HBA 6, HBD 2, PSA 97.64, QED 0.43
Compound (SMILES): O=C1c2ccccc2NC2=NCCCCN12
InChIKey: VXLQEGSDBDDJQH-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 3904 nM (pChEMBL 5.409999847412109)
Descriptors: MW 215.26, ALogP 1.7, HBA 3, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): C/C(NNc1cccc2ccccc12)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: OHPPWTKRWIMIQB-HMMYKYKNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.44, ALogP 3.31, HBA 5, HBD 3, PSA 90.54, QED 0.35
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O
InChIKey: LYAZTRZXDDQDDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): CN(C(=O)/C=C/c1ccc([N+](=O)[O-])s1)c1ccccc1
InChIKey: LSVNVLOIUFOODK-VQHVLOKHSA-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 288.33, ALogP 3.33, HBA 4, HBD 0, PSA 63.45, QED 0.49
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: HSJJWMKKIMXXCA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.47, ALogP 3.91, HBA 6, HBD 0, PSA 62.47, QED 0.53
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(C3COc4ccccc4O3)o2)no1
InChIKey: YJDOMGRTRIHFNJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.38, ALogP 2.61, HBA 9, HBD 1, PSA 112.51, QED 0.67
Compound (SMILES): O=C1N(Cc2ccccc2)c2ccccc2C12NNc1ccccc1O2
InChIKey: JOMQEKIENWKNHV-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 3.4, HBA 4, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: MEAHBJZHTOKGMH-OUKQBFOZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 248.33, ALogP 4.23, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): O=C(CCN1CCCCC1)c1ccc2c(c1)OCO2
InChIKey: DJXZMJWCDITTEO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.32, ALogP 2.47, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1
InChIKey: ZHAAIURCQLUGPE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.44, ALogP 5.28, HBA 4, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): Cc1ccc(-c2cc(N)n(Cc3ccc(Cl)cc3)n2)cc1
InChIKey: YRVDLDWFFFYRBI-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 297.79, ALogP 4.14, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TWGNXGIFIDCKFJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 389.44, ALogP 0.89, HBA 9, HBD 2, PSA 111.15, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccco1)C1COc2ccccc2O1
InChIKey: GDXXUPPHMCVVDV-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 273.29, ALogP 2.24, HBA 4, HBD 1, PSA 60.7, QED 0.93
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1
InChIKey: BSMIMDABUFQVKD-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 399.52, ALogP 5.8, HBA 4, HBD 1, PSA 54.88, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: IVLGTXPTFHMJHW-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.46, ALogP 2.58, HBA 5, HBD 1, PSA 99.55, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)o1
InChIKey: DLGWQGSDXLFCCX-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 396.42, ALogP 3.71, HBA 8, HBD 0, PSA 87.47, QED 0.28
Compound (SMILES): Cc1cc(OCCn2nc(C(=O)O)c3ccccc3c2=O)ccc1C(C)C
InChIKey: APKCVVVMNGSCSS-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.42, ALogP 3.61, HBA 5, HBD 1, PSA 81.42, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c(SCc3nc(O)c4ccccc4n3)nc2c1
InChIKey: JVWGVKRJNUKBAT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.39, ALogP 3.81, HBA 5, HBD 2, PSA 74.69, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(Cn2cc(Br)cn2)cc1
InChIKey: QTBVGKIBHLMZHL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.21, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: PKDHLNHJZCXQST-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 453.27, ALogP 2.07, HBA 6, HBD 3, PSA 122.6, QED 0.36
Compound (SMILES): Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C
InChIKey: NUWDOBHDAOIZDT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.35, ALogP 3.99, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1cc2cc(CCNC(=O)c3cccs3)c(O)nc2cc1C
InChIKey: UGPXTGBCBIMAAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.42, ALogP 3.59, HBA 4, HBD 2, PSA 62.22, QED 0.77
Compound (SMILES): N#Cc1ccccc1NC(=O)C(=O)NCC(c1cccnc1)N1CCN(c2ccccc2)CC1
InChIKey: MDGFYTZUQBTDIG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.53, ALogP 2.57, HBA 6, HBD 2, PSA 101.36, QED 0.56
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIKey: KYKABGCGXVKYCS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.41, ALogP 4.25, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): C/C(NC(=O)c1ccccc1)=C1/C(=O)CC2C1C2(C)C
InChIKey: AEGPEQPADQUZBA-GXDHUFHOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.34, ALogP 2.94, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1
InChIKey: AQKKNGZUKBPKQO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.7, ALogP 3.62, HBA 4, HBD 1, PSA 65.79, QED 0.81
Compound (SMILES): CCOc1ccc(NC(=O)COc2nsnc2N2CCCCC2)cc1
InChIKey: KMNGEMVKHFGRQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.46, ALogP 2.94, HBA 7, HBD 1, PSA 76.58, QED 0.82
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCC(c2ccccc2)C1
InChIKey: VWNPOALPYPUBDG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.36, ALogP 3.44, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCOCC4)ncnc32)c1
InChIKey: MSVZBRIGZKVLLO-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 74044 nM (pChEMBL 4.130000114440918)
Descriptors: MW 295.35, ALogP 1.96, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): Cc1cccnc1N=C(S)NCc1ccco1
InChIKey: YMNXBZJVOSEXJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.69, HBA 3, HBD 2, PSA 50.42, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cccs1
InChIKey: GHGULWMGPZJWNQ-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 464.57, ALogP 5.67, HBA 8, HBD 1, PSA 82.18, QED 0.31
Compound (SMILES): CCn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1
InChIKey: MGDXCWDVMDBBNO-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 504.64, ALogP 3.11, HBA 8, HBD 1, PSA 127.15, QED 0.5
Compound (SMILES): NNc1nc(C(F)(F)F)nc2ccccc12
InChIKey: OBZZCRXGECYMPR-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 228.18, ALogP 1.93, HBA 4, HBD 2, PSA 63.83, QED 0.58
Compound (SMILES): CCOCc1nc(S)nc(O)c1Cc1ccc(OCC(C)C)cc1
InChIKey: NYFMKODFZHUVRW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.47, ALogP 3.63, HBA 6, HBD 2, PSA 64.47, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: HSEWVYOURPNJRJ-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 361.79, ALogP 3.27, HBA 4, HBD 1, PSA 92.55, QED 0.65
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(c1ncccn1)C2
InChIKey: BNMHJZWAUVVEJF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 309.37, ALogP 1.61, HBA 5, HBD 0, PSA 62.22, QED 0.84
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)c1
InChIKey: COPJTIMPDNPNAS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 361.49, ALogP 3.69, HBA 3, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): Clc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIKey: BIXSQXUNILNRJU-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 374.88, ALogP 5.54, HBA 4, HBD 0, PSA 43.6, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)O)c(C)c2c1
InChIKey: OTZHXCCMICWGTF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.36, ALogP 2.47, HBA 4, HBD 1, PSA 87.82, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cnccn1
InChIKey: HXHPCYDLWDTLLG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.37, ALogP 2.25, HBA 7, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): CCc1ccccc1OCCOc1ccc(C)cc1OC
InChIKey: YNEYVPBKUHIHIC-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 286.37, ALogP 4.02, HBA 3, HBD 0, PSA 27.69, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)no1
InChIKey: AKHNAWIZUFRCGH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.39, ALogP 4.51, HBA 5, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): CCN(CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)c1cccc(C)c1
InChIKey: VTBOVWBPQGYRKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.65, ALogP 3.23, HBA 6, HBD 1, PSA 91.72, QED 0.43
Compound (SMILES): O=C(O)COc1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: FVUVWCPUGSJHAM-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 328.3, ALogP 1.99, HBA 6, HBD 1, PSA 90.13, QED 0.74
Compound (SMILES): Br.COc1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1
InChIKey: HXIGGYQRQSMQAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.46, ALogP 4.29, HBA 7, HBD 2, PSA 76.14, QED 0.71
Compound (SMILES): CCC(OC(=O)c1ccco1)C(=O)NCc1ccco1
InChIKey: CNNGCLYTWVVCNI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 277.28, ALogP 2.12, HBA 5, HBD 1, PSA 81.68, QED 0.82
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: GHCQADBLCQGQIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.46, ALogP 5.36, HBA 5, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1ccco1)NC(=O)c1ccco1
InChIKey: YBQNMTCWAUEUQU-UVTDQMKNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.31, ALogP 2.55, HBA 5, HBD 2, PSA 97.62, QED 0.68
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC1c1cccnc1
InChIKey: PYQSJIPWXGMYQJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.33, ALogP 2.31, HBA 5, HBD 2, PSA 83.56, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(C#N)cc3)noc1-2
InChIKey: RWZYMGFJVRAGES-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 345.36, ALogP 3.57, HBA 5, HBD 1, PSA 88.15, QED 0.78
Compound (SMILES): CCc1c(O)nc2c(c(C)nn2-c2ccccc2)c1C
InChIKey: CPAKPOBHHBCRSS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.33, ALogP 3.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1
InChIKey: NMXKRWBSRHNEAW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.62, ALogP 4.29, HBA 6, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): COc1cccc(-n2c(CN3CCN(c4ccccc4)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: SUTJOPUMUNSBJL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.52, ALogP 3.62, HBA 8, HBD 0, PSA 93.74, QED 0.31
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2cnccn2)cc1
InChIKey: OPXMCNYOYXIVDW-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 285.3, ALogP 2.3, HBA 5, HBD 1, PSA 81.18, QED 0.85
Compound (SMILES): CCn1c(SCc2ccccc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: HLZSJIILXCRLHP-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 472.64, ALogP 4.17, HBA 7, HBD 0, PSA 77.32, QED 0.46
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccccc1Cl
InChIKey: YREYLAVBNPACJM-NSHDSACASA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 227.74, ALogP 2.76, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): COc1ccccc1-c1[nH]nc2c1[C@H](C)CC[C@H]2C(C)C
InChIKey: DOCULXUTTBJQHV-OLZOCXBDSA-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 284.4, ALogP 4.72, HBA 2, HBD 1, PSA 37.91, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCN(c3cc(Cl)ccc3C)CC1)O2
InChIKey: WIJAIGBXTRXSJU-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 = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471, ALogP 3.37, HBA 5, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(Sc1ccsc1[N+](=O)[O-])C(=O)NCc1ccco1
InChIKey: RAIWVGOTJZKQLB-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 312.37, ALogP 3.05, HBA 6, HBD 1, PSA 85.38, QED 0.5
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(N(C)C)cc2)NC(=O)N1
InChIKey: SIZYJBMJALZXEF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.42, ALogP 3.02, HBA 3, HBD 3, PSA 73.47, QED 0.79
Compound (SMILES): O=C(NCc1ccncc1)c1ccc(Oc2ccccc2)cc1
InChIKey: GFGKJXGFRNRWOF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.35, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F
InChIKey: BSZZFFDEVATODE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.35, ALogP 4.12, HBA 7, HBD 2, PSA 90.55, QED 0.66
Compound (SMILES): CCOC(=O)c1sc2ncn(C(CC)C(=O)OC)c(=O)c2c1C
InChIKey: WACYDAOVHWGXOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.07, HBA 8, HBD 0, PSA 87.49, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)c(C)o1
InChIKey: MRKCFCRNCNACNW-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 259.26, ALogP 2.85, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)Nn3cc([N+](=O)[O-])cn3)c2)cc1
InChIKey: KZASASKOUULWBZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 4922 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.35, ALogP 2.76, HBA 7, HBD 1, PSA 108.52, QED 0.51
Compound (SMILES): N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1
InChIKey: UWKUWUCYEQMWDX-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 295.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.7, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-n2c(=S)[nH]c3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c1
InChIKey: MWUIZPJUXMRMMR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.6, ALogP 4.03, HBA 7, HBD 1, PSA 79.8, QED 0.42
Compound (SMILES): FC(F)(F)c1cccc(-n2cc(-c3ccccc3)nc2S)c1
InChIKey: ZFCTYTPYWPESHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.34, ALogP 4.85, HBA 3, HBD 1, PSA 17.82, QED 0.67
Compound (SMILES): CC(C)c1ccc(NC(=O)CSc2ncc3c(n2)-c2ccccc2N(C)S3(=O)=O)cc1
InChIKey: IZKUAFHNJJWCIK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.58, ALogP 4.14, HBA 6, HBD 1, PSA 92.26, QED 0.46
Compound (SMILES): COc1ccccc1Nc1nc2cc(C)ccc2cc1C#N
InChIKey: IWSRSJLEYGIENP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.34, ALogP 4.17, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): Cc1ccccc1CN1CCC(CNC(=O)c2cc3ccc4cccnc4c3[nH]2)CC1
InChIKey: RFQTTXRGFPFEOB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.54, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.5
Compound (SMILES): COc1cc(CNC2CCCC2)cc(OC)c1
InChIKey: IUALUIYHEPHNTC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 235.33, ALogP 2.74, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): O=S(=O)(NC(=S)NC1CCCCC1)c1ccc(Br)cc1
InChIKey: VXUPHGUDXRHELI-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 377.33, ALogP 2.93, HBA 3, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)N(C(C)C)C(C)C)nnc1-c1cccnc1
InChIKey: YKCRBMCEBRVLDS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.59, ALogP 4.47, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): O=C(CCNc1cccc(Cl)c1)c1ccco1
InChIKey: DJPRWCZFMGHZRR-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.7, ALogP 3.62, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): CCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: DTZBPRBRJGGRLW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.79, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)sc3c2)cc1
InChIKey: CNPRDMVXAGQDKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.41, ALogP 2.99, HBA 5, HBD 2, PSA 85.08, QED 0.78
Compound (SMILES): Cc1cc(C)c(C#N)c(SC[S+]([O-])Cc2ccc(Cl)cc2)n1
InChIKey: NFQAAZRANRCRKV-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 350.9, ALogP 4.22, HBA 4, HBD 0, PSA 59.74, QED 0.6
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N\O[C@@H](C)CN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: PNAIUOLUZFEAHT-XMMNFDSJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 627.78, ALogP 6.71, HBA 9, HBD 0, PSA 91.71, QED 0.09
Compound (SMILES): O=C(CNCCC1=CCCCC1)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIKey: MBDZOALFYOJSRD-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 355.53, ALogP 4.49, HBA 3, HBD 2, PSA 44.37, QED 0.56
Compound (SMILES): COC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCC(C)C2
InChIKey: RNKADNQRJQTQQF-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 338.43, ALogP 2.52, HBA 5, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): Cc1nc2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(C)c1Cc1cccc(Cl)c1
InChIKey: KUSDDNKFWISVJL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.97, ALogP 3.95, HBA 6, HBD 0, PSA 66.63, QED 0.46
Compound (SMILES): O=C(NC1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: TWJLSCKAWHOBAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.53, ALogP 2.82, HBA 6, HBD 1, PSA 105.4, QED 0.67
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12
InChIKey: JPMWFRLLJNNHDW-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 = 5073 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCCc4ccccc43)ccc12
InChIKey: TVJHGTZCIKTXRT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 377.44, ALogP 4.02, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): O=C1CN(C(=O)CN2CCCCC2)C(c2ccccc2)c2cc(Br)ccc2N1
InChIKey: FHZJDXDBFOGDKB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.36, ALogP 3.81, HBA 3, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCOC(=O)C1C(=O)N(C(=O)c2cncc(Br)c2)CC1c1ccccc1
InChIKey: XGAWPSQQLXFFLT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.26, ALogP 2.79, HBA 5, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): Cc1cccc(-c2cc(N)n(-c3ccccc3)n2)c1
InChIKey: YQKMTPVPJUJCIQ-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 249.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CCC(=O)c1ccc(/C=C/c2nc3ccccc3n2C)o1
InChIKey: SARJGSNHCUVSLY-PKNBQFBNSA-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 280.33, ALogP 3.93, HBA 4, HBD 0, PSA 48.03, QED 0.68
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5ccccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: VRJHBMSARJSWCR-RMJSMBGZSA-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 670.81, ALogP 6.02, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21
InChIKey: SHGBBWNSWFPNHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.55, ALogP 3.98, HBA 6, HBD 0, PSA 65.7, QED 0.59
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1nc2c(s1)CCCC2
InChIKey: KAACHHAAFXFWHR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.53, ALogP 3.24, HBA 8, HBD 1, PSA 85.59, QED 0.8
Compound (SMILES): Cc1cc(NC(=O)COC(=O)c2oc3c(ccc4ccccc43)c2C)no1
InChIKey: CZMQOSQBCBHKEU-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 364.36, ALogP 3.99, HBA 6, HBD 1, PSA 94.57, QED 0.55