lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-XNTDXEJSSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIKey: LRSCXAZTJXRCCO-VAWYXSNFSA-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 352.33, ALogP 4.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIKey: SLYGAXINEPKSRV-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 438.47, ALogP 4.22, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccc(Br)o1
InChIKey: HWRFRPDNARTJNC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.2, ALogP 3.25, HBA 5, HBD 1, PSA 43.85, QED 0.89
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1ccc2ccccc2n1
InChIKey: RZCSIJNJNIHYGW-OBGWFSINSA-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 288.31, ALogP 4.06, HBA 4, HBD 1, PSA 66.14, QED 0.58
Compound (SMILES): COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-]
InChIKey: QEEHDVRSGWQODE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.41, ALogP 2.08, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIKey: ZWTIQWQXDZHYMN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.34, ALogP 3.18, HBA 4, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: XSLGWYYZZSEJMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 5.34, HBA 7, HBD 1, PSA 86.98, QED 0.34
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N
InChIKey: YWHWNHGFSBAGEA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 366.87, ALogP 4.81, HBA 4, HBD 0, PSA 45.79, QED 0.62
Compound (SMILES): CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1
InChIKey: CACIMFREAFKQBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.31, ALogP 3.72, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3cccs3)cc2c1
InChIKey: FVYLZSMZBFMIAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 2.65, HBA 6, HBD 2, PSA 82.89, QED 0.71
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: YLNHOMHFNYABBR-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 322.37, ALogP 3.58, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1
InChIKey: OXPDWUIMEQNLBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.72, ALogP 2.6, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FDEWNHZLVHMLEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 266.26, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: RALQROGOXLZPPK-AQTBWJFISA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 421.55, ALogP 4.2, HBA 6, HBD 0, PSA 47.24, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1
InChIKey: TYQUUWMOKFWKRC-MDZDMXLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 469.56, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCC2
InChIKey: KJJKBBDXEGRDQY-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64565 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.78, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: YUQLCFIENJIYEV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.53, ALogP 4.33, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIKey: CKBWLLOYCRFXFT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): O=C1C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: GCUZZESXKVAPOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 495.52, ALogP 3.24, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): CCN(CC)C1CC(=O)N(c2cccc(C)c2)C1=O
InChIKey: OQLMLCDBEZUPEK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.34, ALogP 1.97, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): c1ccc2c(CSc3nnc(-c4ccncc4)o3)cccc2c1
InChIKey: QUIZQPCMYKLGMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.39, ALogP 4.58, HBA 5, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(S)s2)o1
InChIKey: NQKJCPUZVXUGJR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.38, ALogP 2.5, HBA 8, HBD 1, PSA 65.22, QED 0.53
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: SJFSCJXFRKSETM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 1.26, HBA 5, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2cccs2)on1
InChIKey: YIKQHDYRSJOHJF-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 378.46, ALogP 4.52, HBA 6, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): COc1ccc2nc(NNC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: WMUSQYLMHZGLIQ-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 357.39, ALogP 2.59, HBA 7, HBD 2, PSA 81.71, QED 0.7
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: FBVRZCCTQRWBLW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.38, ALogP 3.51, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)c(OC)c1
InChIKey: RIJQPZLDLIRTET-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.48, ALogP 3.97, HBA 7, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(O)nc2c1
InChIKey: BFHUWISEGUVCNO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 5.74, HBA 8, HBD 1, PSA 93.1, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)s1
InChIKey: SRMFEERIQSVHRV-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 420.94, ALogP 5.07, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
InChIKey: WNXDVMGTRCOJRQ-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 392.46, ALogP 3.98, HBA 7, HBD 1, PSA 70.43, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
InChIKey: JFVJOKJRSFPXKS-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 395.42, ALogP 2.8, HBA 9, HBD 1, PSA 100.39, QED 0.64
Compound (SMILES): CCCCCCNc1c(C(=O)OCC)c(O)nc2ccccc12
InChIKey: UHGNOPKYKHJPRV-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 316.4, ALogP 4.11, HBA 5, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: WZYCFWGMQZPYAW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.76, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21
InChIKey: WXZAGXWTWZPEEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 447.93, ALogP 4.34, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: FOUDUEZPNRBTAG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3C3CCCC3)CC2)cc1
InChIKey: XAGLBLKJRPBAOS-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 402.55, ALogP 3.7, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-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 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N
InChIKey: AGJQAMBPGHFQIE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.44, ALogP 3.37, HBA 7, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: UGUIUZJTPVDBGK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 342.46, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: IAIQVESVEHEGDS-BUHFOSPRSA-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 367.4, ALogP 2.55, HBA 5, HBD 1, PSA 81.7, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIKey: NMEGAGRGALCQLO-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 443.5, ALogP 3.94, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3nc2O)N2CCOCC2)cc1
InChIKey: ZKNPXNHKYXWLBF-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 446.51, ALogP 2.71, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CN(C)CC3
InChIKey: CLFWJTOJPVAQQX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 258.32, ALogP 2.33, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: DPDLOPIWFGQFOR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.41, ALogP 4.84, HBA 5, HBD 0, PSA 72.16, QED 0.37
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): COc1cc2[nH]c(Cl)c([N+](=O)[O-])c2cc1OC
InChIKey: HQNFLEZDRSVJCN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.64, ALogP 2.75, HBA 4, HBD 1, PSA 77.39, QED 0.68
Compound (SMILES): Cc1cc(C(=O)CNCc2ccco2)c(C)n1-c1ccc(F)cc1
InChIKey: LLEXZMRWPGTEDK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.37, ALogP 3.8, HBA 4, HBD 1, PSA 47.17, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: DXNXFDOTFNJPOQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIKey: XQQZFOLGPKGQRT-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 308.73, ALogP 2.71, HBA 7, HBD 3, PSA 119, QED 0.59
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)c(Cl)c1
InChIKey: QDEZDVNUPRLWTD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.41, ALogP 5.1, HBA 6, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N
InChIKey: ZMINDHZDQBHQJT-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 238.24, ALogP 0.35, HBA 6, HBD 1, PSA 91.39, QED 0.61
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)c(F)c(F)c2F)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: FMRIGRTWZWXEFW-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 510.42, ALogP 4.24, HBA 6, HBD 0, PSA 64.38, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: HAVZNNMYKJKCPM-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 353.81, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)CN=C(S)N(Cc2ccccc2)Cc2ccccc2F)c1
InChIKey: MIUSZTONEZYYBT-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 451.57, ALogP 4.44, HBA 3, HBD 2, PSA 53.93, QED 0.29
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)o1
InChIKey: QLYYBGQYQIWCTK-MDWZMJQESA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 344.75, ALogP 2.9, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-M
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 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)ccc4c3N)nc2c1
InChIKey: JSZUFXOHXIQNRZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.38, ALogP 4.04, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)s1
InChIKey: WNJXJSGSNOUIFR-NTEUORMPSA-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 298.37, ALogP 3.15, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C
InChIKey: LUDUVAWKTNBJCL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC
InChIKey: CDJJTSXMYMLMBJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.35, ALogP 2.43, HBA 8, HBD 1, PSA 137.71, QED 0.63
Compound (SMILES): Cc1ccccc1Nc1nc(CSc2nnnn2-c2ccccc2)cs1
InChIKey: HHZMTVRNDIWYMB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.5, ALogP 4.46, HBA 8, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): CCSC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
InChIKey: HDYJHMYOCQATSE-SOFGYWHQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.31, ALogP 5.38, HBA 3, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: MDKTZKLMCLXHEG-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2582 nM (pChEMBL 5.5879998207092285)
Descriptors: MW 484.6, ALogP 3.53, HBA 7, HBD 1, PSA 97.29, QED 0.32
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c(Sc3ccc(F)cc3)c2N)n1
InChIKey: UHKSHIBWGZYKCL-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 329.4, ALogP 3.46, HBA 6, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)C1CCCO1
InChIKey: XTENBFNHDUXXOC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.34, ALogP 3.61, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@@H](O)[C@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-SJORKVTESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1C1CCCC1
InChIKey: NPEXLAUGNRPNBM-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  5990 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 469.56, ALogP 4.11, HBA 8, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): COc1ccccc1C(=O)C1Nc2ccccc2-c2nnc(SC)nc2O1
InChIKey: SVRHZTFGWDYKCB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.43, ALogP 3.28, HBA 8, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CCC(C)OC(=O)C1=C(C)NC(=O)CC1c1ccccc1OC
InChIKey: MOOCTZBECICCOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 2.91, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1
InChIKey: HPCIYRPJQBJFFL-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 342.36, ALogP 0.79, HBA 5, HBD 1, PSA 90.03, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(C)nc(S(C)(=O)=O)c1C#N
InChIKey: JIIZVTBDMLWLFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.29, ALogP 0.84, HBA 6, HBD 0, PSA 97.12, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn23)CC1
InChIKey: UXMUAKSVPGXTKP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.55, ALogP 4.57, HBA 6, HBD 1, PSA 75.94, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)=O)c(/C=C/N(C)C)oc2=O)cc1
InChIKey: GRINWRRGVWZKHM-MDZDMXLPSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 2.64, HBA 6, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c1C
InChIKey: AFCCVBSTSKZFDS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.53, ALogP 3.99, HBA 7, HBD 1, PSA 86.63, QED 0.52
Compound (SMILES): Cc1cccc(N2CC(C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C
InChIKey: ZSHXWHBEYBEQKU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.54, ALogP 4.36, HBA 7, HBD 0, PSA 89.98, QED 0.29
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: QQSIITNGWSQZQE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 404.47, ALogP 2.8, HBA 8, HBD 2, PSA 106.35, QED 0.44
Compound (SMILES): Cc1cc(Br)ccc1N=C(S)Nc1cccc([N+](=O)[O-])c1
InChIKey: AJXCIKXVESDLER-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 366.24, ALogP 4.7, HBA 3, HBD 2, PSA 67.53, QED 0.27
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)c1
InChIKey: SCGOBCXUGXEJRA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.84, ALogP 5.32, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): CCCCC1OC23CCCCC2C(C#N)(C(=N)O3)C1(C#N)C#N
InChIKey: LKSXXTHOGBYUMN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 3.01, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): O=c1c2c3c(sc2n2cnnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3
InChIKey: SXTINQDOYQNGBQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.53, ALogP 3.71, HBA 7, HBD 0, PSA 55.43, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: LRFCJJDHQVKUBF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 420.49, ALogP 3.85, HBA 6, HBD 0, PSA 89.19, QED 0.5
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): Fc1ccc(/C=C2\CCCC3=C2Nc2ncnn2C3c2ccc(F)cc2)cc1
InChIKey: QLQTYYJYZIXFON-FOWTUZBSSA-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 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 80520 nM (pChEMBL 4.090000152587891)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C)c1
InChIKey: RQDUQIMBIUFWJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.39, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-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 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc3nc(-c4cccc(C)c4)c(-c4cccc(C)c4)nc3c2)CC1
InChIKey: NRRCXVFYARJXRE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 493.66, ALogP 4.95, HBA 5, HBD 1, PSA 61.36, QED 0.39