lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIKey: ZZRMRUZEDCYQQJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.17, ALogP 3.53, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c(C)n1-c1ccc(F)cc1
InChIKey: LUXPUAFVGMBTKK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 451.48, ALogP 4.99, HBA 8, HBD 0, PSA 79.38, QED 0.3
Compound (SMILES): CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OCC
InChIKey: XEQKUVJJGWHGED-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.57, ALogP 3.86, HBA 7, HBD 0, PSA 81.45, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccn2)c2ccccc12
InChIKey: KKKXQGGAGVKPPV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.39, ALogP 3.43, HBA 4, HBD 1, PSA 68.29, QED 0.78
Compound (SMILES): COc1ccc(Cc2nc(C(=O)Nc3ccc(OC)cc3)cs2)cc1
InChIKey: VZQZIUGZXUSKLW-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 354.43, ALogP 4, HBA 5, HBD 1, PSA 60.45, QED 0.73
Compound (SMILES): C=CCOc1ccc(-c2nnc(S)o2)cc1
InChIKey: CKZKWXWCFHTIMB-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 234.28, ALogP 2.59, HBA 5, HBD 1, PSA 48.15, QED 0.65
Compound (SMILES): Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nnc(C(C)C)s3)n2)cc1
InChIKey: VWDOEFIYQBBRAM-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 451.96, ALogP 3.64, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: OVZMSASFTYVNQT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.41, ALogP 1.13, HBA 4, HBD 2, PSA 92.34, QED 0.87
Compound (SMILES): CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: LRIADFAHJSIJAO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 433.5, ALogP 4.79, HBA 5, HBD 0, PSA 57.23, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)c(-c2ccccc2)o1
InChIKey: CEOBYFAOCVAIMT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.33, ALogP 4.21, HBA 3, HBD 2, PSA 79.54, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1
InChIKey: WCVGZALCFVHUDZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.38, ALogP 3.08, HBA 8, HBD 1, PSA 77.75, QED 0.6
Compound (SMILES): CCN1CCc2c(sc(N)c2C(N)=O)C1
InChIKey: MENCBRBFRQNLGM-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 225.32, ALogP 0.81, HBA 4, HBD 2, PSA 72.35, QED 0.78
Compound (SMILES): [N-]=[N+]=CC(=O)COC(=O)c1ccccc1
InChIKey: GMJMNKVTGUOZQW-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 204.19, ALogP 0.71, HBA 3, HBD 0, PSA 79.77, QED 0.31
Compound (SMILES): O=C(CNc1ccc(Br)cc1)c1ccccc1
InChIKey: LPKCHKLRDTZTHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 13491 nM (pChEMBL 4.869999885559082)
Descriptors: MW 290.16, ALogP 3.74, HBA 2, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc3nn(-c4ccccc4)c(N)c3c(=O)o2)cc1
InChIKey: DXQJQYREKFDBNN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 3.54, HBA 5, HBD 1, PSA 74.05, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIKey: JDZIERLOPXSINW-RMKNXTFCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.5, ALogP 2.95, HBA 6, HBD 2, PSA 96.74, QED 0.32
Compound (SMILES): COP(=S)(OC)Oc1ccc(SC)c(C)c1
InChIKey: PNVJTZOFSHSLTO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.34, ALogP 3.61, HBA 5, HBD 0, PSA 27.69, QED 0.61
Compound (SMILES): CCOc1cccc(C(=O)Nc2nnc(-c3cccs3)s2)c1
InChIKey: KHEMGEZOIRUKFO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 331.42, ALogP 3.92, HBA 6, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cn1c(=S)c2nc(SCCCc3ccccc3)[nH]c2n(C)c1=O
InChIKey: KGKBAVZYEBZEGC-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.48, ALogP 3.05, HBA 6, HBD 1, PSA 55.61, QED 0.44
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccs3)nc21
InChIKey: XDHZYRUJBAUNQU-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 391.5, ALogP 4.48, HBA 6, HBD 0, PSA 56.89, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIKey: VDKCNZDRYRIVDZ-LDADJPATSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 492.56, ALogP 2.62, HBA 8, HBD 1, PSA 130.63, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)NC(Nc1cccc2cccnc12)C(Cl)(Cl)Cl
InChIKey: WVXWVLDNRMVICQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.7, ALogP 4.51, HBA 3, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: PYJXQKMTKHWHCN-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 462.49, ALogP 3.44, HBA 9, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): C=CCSc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: BGMOSJVMURGNAV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 15258 nM (pChEMBL 4.820000171661377)
Descriptors: MW 308.41, ALogP 3.72, HBA 4, HBD 0, PSA 34.89, QED 0.41
Compound (SMILES): N=C(NOC(=O)COc1ccc2ccccc2c1Br)c1ccccn1
InChIKey: ZSYCLUQOZFJIIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.23, ALogP 3.45, HBA 5, HBD 2, PSA 84.3, QED 0.4
Compound (SMILES): Cc1coc(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: XGRYBDRIDFKQKK-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 389.45, ALogP 3.95, HBA 4, HBD 1, PSA 70.75, QED 0.65
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1
InChIKey: KJQTWHXDZNGJHB-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 436.31, ALogP 4.46, HBA 3, HBD 1, PSA 57.61, QED 0.6
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIKey: XKVBABVOWWJZKX-HMMYKYKNSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 17593 nM (pChEMBL 4.75)
Descriptors: MW 436.47, ALogP 2.5, HBA 7, HBD 2, PSA 100.21, QED 0.53
Compound (SMILES): Cc1ccc(CC(=O)O/N=C(\N)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: XXHQKAQYPCUYER-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 327.34, ALogP 2.5, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): CN(C)c1ccc(C(S)=NC2CCCCC2)cc1
InChIKey: BYHWNLONXJIXCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.42, ALogP 3.76, HBA 2, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CROZHPCVDVVILK-RQFJBILSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 543.64, ALogP 4.31, HBA 5, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): COc1cc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCOCC3)o2)cc(OC)c1OC
InChIKey: ZUWITVUSFLJSLM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.95, ALogP 3.69, HBA 9, HBD 0, PSA 100.33, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1
InChIKey: VUMWILIVMLSSBN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.38, ALogP 4.23, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC2
InChIKey: APSCBHPLIJURCC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67491 nM (pChEMBL 4.171000003814697)
Descriptors: MW 304.35, ALogP 2.73, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCOC(=O)c1c(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(C)C3=O)c2C)sc2c1CCCC2
InChIKey: OPNMUCMNGIQRPP-LFIBNONCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 455.54, ALogP 3.3, HBA 7, HBD 1, PSA 97.71, QED 0.43
Compound (SMILES): CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCCC2
InChIKey: UVXVHAONKZMETH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 2.79, HBA 4, HBD 0, PSA 49.15, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(S)n2-c2ccc(Br)cc2)c1
InChIKey: QFCJBUCOMWUKLI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3628 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.22, ALogP 3.89, HBA 6, HBD 1, PSA 73.85, QED 0.43
Compound (SMILES): O=C(c1c(Cl)nc2sccn12)N(C(=O)c1c(Cl)nc2sccn12)c1ccc(Cl)cn1
InChIKey: QIKABAMNVDMLJH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.78, ALogP 4.95, HBA 9, HBD 0, PSA 84.87, QED 0.33
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])cc1Cl
InChIKey: QGAFOOGEFTVOMD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.56, ALogP 3.66, HBA 4, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(C)c(C)c3)sc2n1
InChIKey: ZQPCHBOEODFGDI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.44, ALogP 4.36, HBA 4, HBD 2, PSA 68.01, QED 0.74
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cccn12
InChIKey: VFFMFJNKRJZKTK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.43, ALogP 2.43, HBA 6, HBD 0, PSA 62.85, QED 0.63
Compound (SMILES): Cc1oc(-c2cc(F)ccc2F)nc1CN1CCN(c2cnccn2)CC1
InChIKey: JCAIXRKQWLQDJH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.39, ALogP 3.04, HBA 6, HBD 0, PSA 58.29, QED 0.7
Compound (SMILES): Cc1cc(NC(=O)C2CC2)ncc1NC(=O)c1ccccn1
InChIKey: IEFYVGVBYLBQRQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCc1nc(C)cn1S(=O)(=O)c1cc(C)c(OC)c(C)c1C
InChIKey: ZMMCJCROBOCIDX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.43, ALogP 2.92, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): COc1ccc(N=C(S)NC(NC(C)=O)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: REKZREGUTSIEOZ-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 415.69, ALogP 2.94, HBA 5, HBD 3, PSA 105.86, QED 0.13
Compound (SMILES): COc1ccccc1CNC(=O)CSc1ccsc1[N+](=O)[O-]
InChIKey: IASQHNJMYXPWGR-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 338.41, ALogP 3.07, HBA 6, HBD 1, PSA 81.47, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1
InChIKey: SCBCHAMADMBIGJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.54, ALogP 6.85, HBA 3, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCOC(=O)c1c(NS(=O)(=O)c2cccc(OC)c2)sc2c1CCC2
InChIKey: GVHYICNIQUJBAX-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 381.48, ALogP 3.22, HBA 6, HBD 1, PSA 81.7, QED 0.78
Compound (SMILES): CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(O)CC(c3ccco3)CC2=N1
InChIKey: OOUQFJJUJVRKSR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.58, ALogP 5.99, HBA 7, HBD 1, PSA 90.49, QED 0.48
Compound (SMILES): COc1ccc(CNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIKey: JPBWZMPWIYIXCV-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 357.37, ALogP -0.24, HBA 8, HBD 1, PSA 100.15, QED 0.68
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC1CCCO1
InChIKey: ICAVFGNNONZNJW-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 467.57, ALogP 0.72, HBA 9, HBD 1, PSA 129.64, QED 0.56
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)NCCc1ccc(OC)c(OC)c1)C2=O
InChIKey: CCBYTZMSJXOZCI-IZZNHLLZSA-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 545.51, ALogP 5.39, HBA 7, HBD 1, PSA 92.32, QED 0.41
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)O)ccc2c1=O
InChIKey: RYNCBJQCAPVYLQ-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 276.29, ALogP 1.58, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: CISYBIDQEZDFMJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 369.85, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cc1nn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c(C)c1Cl
InChIKey: FVZXUUXGYWHMIT-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 370.74, ALogP 4.76, HBA 4, HBD 0, PSA 43.6, QED 0.61
Compound (SMILES): CC(C)c1nc(S)c2ccccc2n1
InChIKey: JQFZNBGEAOFSEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.3, ALogP 3.04, HBA 3, HBD 1, PSA 25.78, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C2Nc3c(C)cc(C)cc3C3C=CCC32)cc1
InChIKey: XXPNVELGKOEDDE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.43, ALogP 4.92, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCN1C(=O)/C(=C/c2cccs2)N(C)C1=S
InChIKey: KZIGQBWZVVVPPZ-CLFYSBASSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.36, ALogP 2.17, HBA 3, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)CC(C(=O)NCC1CCCO1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: UNMBATLIHFYRCH-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 512.56, ALogP 3.36, HBA 7, HBD 1, PSA 102.24, QED 0.45
Compound (SMILES): Br.CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: MNMGNPZLUMHSKK-VZBADCDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 = 551.12 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)Cc1ccc(OC)c(OC)c1
InChIKey: SDHAFTNCSSGWAI-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.86, ALogP 3.44, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O
InChIKey: SINOBKFPSJNFGV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.38, ALogP 4.61, HBA 5, HBD 0, PSA 65.1, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1OC
InChIKey: ZKCHZVWMIYOBRE-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.38, ALogP 1.93, HBA 7, HBD 1, PSA 114.61, QED 0.87
Compound (SMILES): COc1ccc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc1OC
InChIKey: OEZWNIKWUNZGGV-GZTJUZNOSA-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 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cc3nc(C)cc(C)n3n2)cc1
InChIKey: CEOCFEDVQRWVAI-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 280.33, ALogP 2.91, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1C
InChIKey: ZWUGFELSWRXVTP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.46, ALogP 3.37, HBA 6, HBD 1, PSA 77.4, QED 0.47
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccccc3)o2)c(C)n1CC1COc2ccccc2O1
InChIKey: GLTFAVCRNQTYKY-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 461.54, ALogP 4.97, HBA 8, HBD 0, PSA 79.38, QED 0.28
Compound (SMILES): C=CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIKey: YMJLUUJRVZAKHF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.49, ALogP 3.42, HBA 7, HBD 2, PSA 83.56, QED 0.38
Compound (SMILES): CC(C)c1c(O)ccc2c1CCC1[C@@](C)(CO)CCC[C@@]21C
InChIKey: NFEAIVZJRVEKFD-GQXIWKRZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.46, ALogP 4.52, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): N=C(S)C(c1ccccc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: BFHRJGOZOWUIKQ-UHFFFAOYSA-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 330.76, ALogP 4.79, HBA 2, HBD 2, PSA 36.74, QED 0.47
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)c1
InChIKey: ZNJYKWXQBAFTQM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1570.11 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.35, ALogP 2.22, HBA 5, HBD 0, PSA 80.75, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C(C)Oc1ccccc1
InChIKey: QWOFJIDOYRMXER-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 2.88, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1C
InChIKey: JVDMFNQDRKCPDC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.39, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)c1c(C)noc1C
InChIKey: PYMAMADKKWKNIG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.33, ALogP 3.19, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): CCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: NAKMGQAMBKUJMC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.36, ALogP 3.64, HBA 3, HBD 1, PSA 42.23, QED 0.86
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)OC1CCCCC1
InChIKey: XPSXRXAKIKKDNB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.49, ALogP 3.95, HBA 8, HBD 0, PSA 83.04, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O
InChIKey: OKXVTYXMGOFJFT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 382.46, ALogP 4.5, HBA 5, HBD 2, PSA 83.83, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)NCc1ccco1
InChIKey: NQWOPGSQUFRKKK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.4, ALogP 3.23, HBA 5, HBD 1, PSA 60.06, QED 0.7
Compound (SMILES): COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC
InChIKey: URJKUCXXOIRRKM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 443.53, ALogP 2.81, HBA 8, HBD 0, PSA 99.44, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(Oc2ccccc2)cc1
InChIKey: KDEFOWSYDNVYSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 324.77, ALogP 4.78, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCCOc1ccc(-c2cnc(SCC(N)=O)nc2N)cc1
InChIKey: KHXRXDNVDTZHOG-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 318.4, ALogP 2.09, HBA 6, HBD 2, PSA 104.12, QED 0.6
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3n2C)c1C
InChIKey: SHNVBAVONAFVSS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.44, ALogP 3.7, HBA 5, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)c(Cl)c1Cl
InChIKey: UCTQIAQYQMZDRZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.34, ALogP 5.58, HBA 4, HBD 0, PSA 47.03, QED 0.58
Compound (SMILES): CCOc1ccc(-c2nnc(-c3ccccc3F)o2)cc1
InChIKey: PTXQSFWDRCFDAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.29, ALogP 3.94, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2c1C
InChIKey: QPIMCMAFCQHBOH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.53, ALogP 4.83, HBA 4, HBD 2, PSA 68.7, QED 0.58
Compound (SMILES): CC1CCN(c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2[N+](=O)[O-])CC1
InChIKey: BLEXXZVWXZWESJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 383.4, ALogP 3.81, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4ccccc4OC)nc3C2)c(OC)c1
InChIKey: FYQTYHZBDUIZJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.46, ALogP 3.67, HBA 7, HBD 1, PSA 99.64, QED 0.63
Compound (SMILES): Cc1sc(NC(=O)C2CCCO2)c(C#N)c1C
InChIKey: PAPWFHRNUGBTTM-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 250.32, ALogP 2.35, HBA 4, HBD 1, PSA 62.12, QED 0.88
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIKey: IMLCPBKHBVXOKH-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 478.38, ALogP 3.76, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): N#Cc1cccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)c1C#N
InChIKey: XIEXOVMMMHTYGM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.38, ALogP 4.34, HBA 5, HBD 0, PSA 78.29, QED 0.55
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)COc3ccc(F)c(F)c3)c2C)no1
InChIKey: GQIYPJBWKTWGRN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 346.33, ALogP 3.93, HBA 5, HBD 0, PSA 57.26, QED 0.66
Compound (SMILES): CSc1nc(N)nc(SCCS(=O)(=O)c2ccc(Cl)cc2)c1C#N
InChIKey: GATDIJHMIZJTKV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 400.94, ALogP 2.87, HBA 8, HBD 1, PSA 109.73, QED 0.58