lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(Br)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1
InChIKey: ZEDDYNSGMOKNOV-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 493.43, ALogP 3.68, HBA 5, HBD 2, PSA 93.09, QED 0.66
Compound (SMILES): Cc1cc(C)nc(Sc2ncnc(N)c2[N+](=O)[O-])n1
InChIKey: HANKTRCKJCDBRQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.3, ALogP 1.53, HBA 8, HBD 1, PSA 120.72, QED 0.39
Compound (SMILES): CC1(C)CC(=O)C(Sc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)C(=O)C1
InChIKey: BEATVLYTMJYSDS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 488.59, ALogP 3.38, HBA 9, HBD 1, PSA 124.16, QED 0.5
Compound (SMILES): CCOC(=O)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: KSLIIEYWCJPWRW-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 319.33, ALogP 2.87, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): O=C(NCCO)C(O)C(O)C(=O)NCCO
InChIKey: RQQWYAQGRARVOV-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 236.22, ALogP -4.07, HBA 6, HBD 6, PSA 139.12, QED 0.27
Compound (SMILES): Cc1ccccc1-n1nc(C)c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)sc21
InChIKey: SZBFSQKEGCRPFL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.61, ALogP 3.99, HBA 6, HBD 0, PSA 75.51, QED 0.43
Compound (SMILES): CCN1CCCC(OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1.Cl
InChIKey: WSSVIBILSSYRSM-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 374.48, ALogP 4.85, HBA 4, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC
InChIKey: QDSTURWSYINNOG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.56, ALogP 3.83, HBA 6, HBD 1, PSA 76.56, QED 0.55
Compound (SMILES): O=C1CCC(=O)N1c1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Br)cc1)N2
InChIKey: FOFVSZNIESXNIR-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 450.3, ALogP 3.75, HBA 6, HBD 1, PSA 80.12, QED 0.62
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIKey: ZSMKXQDNRBYBBG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 503.6, ALogP 4.41, HBA 4, HBD 0, PSA 60.93, QED 0.37
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIKey: IJJROUKUNBRYSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.84, ALogP 4.09, HBA 7, HBD 0, PSA 61.54, QED 0.53
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C2/C(=C/c3ccccc3)CCCC2C1c1ccccc1
InChIKey: LSIJNKFABIXGQN-XMHGGMMESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.55, ALogP 4.72, HBA 5, HBD 1, PSA 74.24, QED 0.6
Compound (SMILES): c1ccc2[nH]c(CSc3ncnc4c3oc3ccccc34)nc2c1
InChIKey: VXLSYPVPTOYMJS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.39, ALogP 4.54, HBA 5, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): O=C(NC(=S)N(CCO)Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: BBOCOPWBAXTAAR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 447.58, ALogP 1.98, HBA 5, HBD 2, PSA 89.95, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)cc(=O)n12
InChIKey: RMVOBJLAMOMELC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 426.86, ALogP 4.43, HBA 6, HBD 0, PSA 69.26, QED 0.4
Compound (SMILES): CCCCn1nc(C(=O)N2CCc3ccccc32)c2ccccc2c1=O
InChIKey: HFDVYRBHFDLSEP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.42, ALogP 3.4, HBA 4, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=O)n(Cc3ccco3)c(=N)c3c4c(sc32)COC(C)(C)C4)cc1
InChIKey: KULFFYDAIJATCU-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 451.55, ALogP 3.89, HBA 8, HBD 1, PSA 82.38, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C)cc1
InChIKey: CLTVTZHIRSCAIS-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 = 561 nM (pChEMBL 6.25)
Descriptors: MW 369.45, ALogP 3.66, HBA 7, HBD 2, PSA 88.24, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c([N+](=O)[O-])c1
InChIKey: AZIZLCJNZAICIT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.82, ALogP 1.7, HBA 8, HBD 2, PSA 167.93, QED 0.37
Compound (SMILES): Cc1cc(SCc2ccccc2)nc(O)n1
InChIKey: WAPMXBDMGKIZGM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.31, ALogP 2.78, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(Cc2ccccc2)CC1
InChIKey: ZRBLLKXCOVYKOV-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.45, ALogP 4.72, HBA 5, HBD 0, PSA 62.29, QED 0.61
Compound (SMILES): Cc1ccc(N)cc1[N+](=O)[O-]
InChIKey: GDIIPKWHAQGCJF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIKey: JNCYVQMJFZNWNC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67581 nM (pChEMBL 4.170000076293945)
Descriptors: MW 331.4, ALogP 2.78, HBA 5, HBD 0, PSA 62.76, QED 0.49
Compound (SMILES): N#Cc1c(O)nsc1Nc1ccccc1Cl
InChIKey: DDSXGKISGSWSIE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 251.7, ALogP 3.12, HBA 5, HBD 2, PSA 68.94, QED 0.86
Compound (SMILES): CCc1cc(Br)ccc1N1C(=O)C2CC=CCC2C1=O
InChIKey: XXSCNWNXOCPQSH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.21, ALogP 3.47, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccc(OCC)cc1
InChIKey: MWROCSGTOAMXCD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.46, ALogP 3.89, HBA 8, HBD 0, PSA 79.38, QED 0.43
Compound (SMILES): CCCCn1c(S)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: GIHLXAVXLHASGP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.51, ALogP 3.3, HBA 5, HBD 1, PSA 55.2, QED 0.84
Compound (SMILES): CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccco2)C3=O)CC1
InChIKey: BWHHEFUSEHUSBS-WQRHYEAKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 3.83, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): COC(=O)c1c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)sc2c1CCCC2
InChIKey: OERFMVUVFCFNPP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.47, ALogP 3.52, HBA 6, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(O)c2)cc1O
InChIKey: RCYNJDVUURMJOZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 230.27, ALogP 1.85, HBA 4, HBD 4, PSA 92.5, QED 0.47
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1
InChIKey: KIPKXEGRUKWTAI-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 277.37, ALogP 3.78, HBA 3, HBD 1, PSA 62.7, QED 0.81
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3F)n2)c(C)n1Cc1cccs1
InChIKey: KHILQICFXQECDF-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 426.54, ALogP 5.11, HBA 6, HBD 1, PSA 63.57, QED 0.33
Compound (SMILES): COc1ccccc1Nc1ncnc2c1oc1ccccc12.Cl
InChIKey: IOHABPQRTVPKPT-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 291.31, ALogP 4.13, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N=Nc1c(O)n(CN2CCOCC2)c2ccccc12
InChIKey: BEXDEKNUIONNCY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.96, ALogP 5.3, HBA 6, HBD 2, PSA 74.71, QED 0.25
Compound (SMILES): S=C(NC1CCCCC1)N(CCc1nc2ccccc2[nH]1)C1CCCC1
InChIKey: QCAYASXVTXEPSM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.57, ALogP 4.56, HBA 2, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): CCCCn1nc2cc(C(=O)N[C@H](C)C3CCCCC3)ccc2c1OCC
InChIKey: QYCKEESGTNXTQI-MRXNPFEDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.53, ALogP 4.93, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1OC
InChIKey: NLIJLSIIYDVJOZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.26, ALogP 2.76, HBA 7, HBD 0, PSA 79.13, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1C
InChIKey: OAZJZBPCGMLIKT-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 340.38, ALogP 3.28, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1
InChIKey: OFVQTBJOUGGQOD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.52, ALogP 3.93, HBA 5, HBD 1, PSA 55.19, QED 0.86
Compound (SMILES): CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1
InChIKey: NDSKJDZBHQLUIC-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 3.31, HBA 5, HBD 0, PSA 58.38, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)cc1
InChIKey: SEWWLVJGSLJKPW-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 392.44, ALogP 2.76, HBA 6, HBD 2, PSA 96.85, QED 0.56
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2c(nc3ccccc32)c1C#N
InChIKey: LZCIPFUNINREFX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.4, ALogP 3.37, HBA 6, HBD 1, PSA 70.94, QED 0.57
Compound (SMILES): O=C1c2nc3cc(-c4ccco4)nn3c(O)c2CN1C1CCCCC1
InChIKey: QOMRCFNGONOSLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.37, ALogP 2.98, HBA 6, HBD 1, PSA 83.87, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc2c(N3CCCC3)ccnc12
InChIKey: IDNLDKVZUUKPKO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 243.27, ALogP 2.74, HBA 4, HBD 0, PSA 59.27, QED 0.6
Compound (SMILES): CCc1nccn1C(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
InChIKey: ISTMZTNEGHDWRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.36, ALogP 3.78, HBA 6, HBD 0, PSA 65.08, QED 0.55
Compound (SMILES): COC(=O)c1sc2nc(CSc3ccc(Br)cc3)nc(O)c2c1C
InChIKey: QPQCKWIATNPHEC-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 425.33, ALogP 4.55, HBA 7, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)sc2c1
InChIKey: KLFJSJWKLKGLIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.52, ALogP 4.74, HBA 4, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
InChIKey: LCBAEKUWBPNRFM-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.77, ALogP 4.08, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc21
InChIKey: VOVIPIOGQBXGFC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.44, ALogP 3.82, HBA 3, HBD 0, PSA 57.69, QED 0.75
Compound (SMILES): Cc1ccc(C(C(=O)NC(C)(C)C)N(CC2CCCO2)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1
InChIKey: TXBBCCNMFHSUFW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.6, ALogP 3.21, HBA 8, HBD 1, PSA 115.38, QED 0.51
Compound (SMILES): Nc1cccnc1Sc1ccc(Cl)cc1
InChIKey: VCARWBZQPAPLQA-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 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 236.73, ALogP 3.47, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1
InChIKey: UMYJDYIJDNJMLT-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 389.5, ALogP 2.65, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): CCOC(=O)c1nc(NCCc2ccccc2)sc1C
InChIKey: PWMKNXQNIPVSRQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 3.28, HBA 5, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2c(-c3ccccc3)noc2C)cc1
InChIKey: MMAZNGNGGCMZLU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.43, ALogP 4.49, HBA 6, HBD 1, PSA 56.74, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIKey: CNVCCFAYQTVEHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.47, ALogP 4.84, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cn1c(=O)cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c21
InChIKey: UWHPGBMOMNSDQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.47, ALogP 3.58, HBA 7, HBD 1, PSA 78.03, QED 0.47
Compound (SMILES): O=[N+]([O-])c1c(NCCO)cc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2nonc12
InChIKey: ZGOHIWSDVBOJMF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.43, ALogP 1.59, HBA 11, HBD 2, PSA 139.26, QED 0.41
Compound (SMILES): CCOC(=O)C(C)Sc1ncc(OC)c(Sc2ccc(Cl)cc2)n1
InChIKey: KWSKTILLAJVKSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.91, ALogP 4.33, HBA 7, HBD 0, PSA 61.31, QED 0.3
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccco1
InChIKey: NEIXJVKXKJQHIM-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 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): Clc1ccccc1CN1CCN(c2ccccc2)CC1
InChIKey: UDOBKOKKWOJYNO-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 286.81, ALogP 3.66, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(Cl)cc21.O=S(=O)([O-])CCO
InChIKey: AZGQAPMOUWXYTA-UHFFFAOYSA-M
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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 313.81, ALogP 4.5, HBA 2, HBD 0, PSA 20.26, QED 0.66
Compound (SMILES): CCN(C(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c1c1ccccc1n2C)c1ccc(OC)cc1
InChIKey: AUOWKWAALSHJAC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 482.54, ALogP 4.56, HBA 7, HBD 0, PSA 78.59, QED 0.35
Compound (SMILES): O=Cc1cn(Cc2ccc(F)cc2Cl)c2ccccc12
InChIKey: OMEHTJZBGICJMA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.72, ALogP 4.29, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(OC(F)F)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: FTKUDXKVHCOKMI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.28, ALogP 5.26, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): COc1cccc(N=Nc2ccc3cccnc3c2O)c1
InChIKey: YEAKWKSISFROGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 279.3, ALogP 4.36, HBA 5, HBD 1, PSA 67.07, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC
InChIKey: FCVKDGZDUJYPSH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.33, ALogP 2.07, HBA 7, HBD 0, PSA 80.75, QED 0.85
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O
InChIKey: UIUJAHVQPDDKSA-SEYXRHQNSA-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 382.43, ALogP 1.95, HBA 6, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CC(C)CC(C)C2)c1
InChIKey: HOBQREVNTRQHCD-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 364.47, ALogP 2.93, HBA 5, HBD 1, PSA 67.87, QED 0.65
Compound (SMILES): Cc1sc(NC(=O)c2oc3ccccc3c2C)c(C#N)c1C
InChIKey: BLHMXMCZHREJOF-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 310.38, ALogP 4.54, HBA 4, HBD 1, PSA 66.03, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)c1
InChIKey: PXGOZNXSLUBEBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.29, ALogP 2.38, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C
InChIKey: MWETYYAIQGBUMS-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 424.54, ALogP 2.98, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCc3ccccc3C2)sc2ncnn12
InChIKey: SQGAXWZVRYTQSD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.46, ALogP 3.64, HBA 6, HBD 1, PSA 53.66, QED 0.6
Compound (SMILES): COc1cc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc(OC)c1
InChIKey: AMGLNOKKFMMSAK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 462.62, ALogP 5.05, HBA 4, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccc(Cl)cc1
InChIKey: ZBCSKJPPKKQVPD-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 396.83, ALogP 3.53, HBA 5, HBD 1, PSA 81.31, QED 0.73
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2c3c(sc21)COC(C)(C)C3
InChIKey: CAQPAUGGFIKACH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 322.43, ALogP 2.41, HBA 6, HBD 0, PSA 53.23, QED 0.87
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(NC(C)C)s2)cc1
InChIKey: XBBZTJRLJAZZQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.44, ALogP 3.44, HBA 7, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): COc1cc2c3nnc(-c4ccccc4)c-3cn(Cc3ccc(F)cc3)c2cc1OC
InChIKey: PIEBCCMZZPDSTM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.45, ALogP 5.41, HBA 5, HBD 0, PSA 49.17, QED 0.39
Compound (SMILES): CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCc1ccccc1
InChIKey: IZGXVBKISZCSSQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.49, ALogP 3.44, HBA 5, HBD 1, PSA 81.91, QED 0.64
Compound (SMILES): O=C(CC(n1cncn1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: HLTWPMQNWUKOKL-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 363.59, ALogP 3.37, HBA 6, HBD 0, PSA 90.92, QED 0.35
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1
InChIKey: KTNLHXBJXJVWQQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.95, ALogP 4.31, HBA 4, HBD 3, PSA 104.37, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(=S)N3CCN(C(C)=O)CC3)o2)cc1
InChIKey: PUMZLQPHCLFCCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.44, ALogP 2.79, HBA 4, HBD 0, PSA 45.92, QED 0.8
Compound (SMILES): Cc1ccn2cc(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1
InChIKey: SFEJZIDUAJHRJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.35, ALogP 4.16, HBA 4, HBD 1, PSA 59.54, QED 0.62
Compound (SMILES): CC(C)(C)c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1
InChIKey: CCGAEWLEOQGFHV-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 310.79, ALogP 4.22, HBA 4, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): CC(/C=C1\SC(=O)N(CC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1
InChIKey: AZOLLTGLXNDVQN-UJUKKVGJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8023 nM (pChEMBL 5.099999904632568)
Descriptors: MW 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cn1cccc1CC(=O)NNC(=S)NC(=O)c1ccccc1Br
InChIKey: DYNOWYOCMLPEHF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 395.28, ALogP 1.67, HBA 4, HBD 3, PSA 75.16, QED 0.55
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2CCC(C(C)(C)C)CC2)c(=O)n(C)c1=O
InChIKey: AZMSLSKZHYXYKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.46, ALogP 1.24, HBA 8, HBD 1, PSA 113.39, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=C(C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIKey: YLKYMQMDYVFLAH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.46, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nn12
InChIKey: YJOYTQQCKRNIPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 470.34, ALogP 5.98, HBA 7, HBD 1, PSA 85.32, QED 0.35
Compound (SMILES): CCCCn1c(SCC(=O)N2CCC(C)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: KEVHMXORRNLIJZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.59, ALogP 2.83, HBA 6, HBD 1, PSA 98.29, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)NCCCSC2CCCCC2)c1
InChIKey: QYAHVKRROIGYKL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 322.47, ALogP 4.27, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): COc1cccc(C(=O)NN2C(=O)C3C4C=CC(O4)C3C2=O)c1
InChIKey: IGKRMRJBZRFISX-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 314.3, ALogP 0.28, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Oc1ccccc1
InChIKey: VMLJJTZTMKBFPE-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 219.2, ALogP 2.12, HBA 5, HBD 0, PSA 70.19, QED 0.59