lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
InChIKey: CJLPBRABBONKIB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.39, ALogP 3.54, HBA 5, HBD 1, PSA 62.91, QED 0.74
Compound (SMILES): N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccccc2)c2c1CCCC2
InChIKey: QGQNUHXQNSGZIM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.49, ALogP 4.05, HBA 5, HBD 0, PSA 73.37, QED 0.65
Compound (SMILES): CCN1N=C(c2cc(Cl)sc2Cl)CSC1=O
InChIKey: HHENQERMBMZZCE-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 295.22, ALogP 3.95, HBA 4, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccccc2)o1
InChIKey: ALMAGLYAFFXEEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.36, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.68
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)CC1CCCCC1
InChIKey: VQHBALORONOWBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 2.92, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): CC(C)c1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: SXWZAVQPSKTIOC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.43, ALogP 3.01, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): c1cncc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1
InChIKey: RXYKKLVZROLVME-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.35, ALogP 3.3, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCC(=O)N2CCOCC2)sc2c1CC(C)(C)OC2
InChIKey: XEJJYRIBGBYPEN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.52, ALogP 2.35, HBA 7, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2.Cl
InChIKey: VDQHZDHRAALLNJ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.37, ALogP 3.83, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2ccncc2)c1C
InChIKey: PWKBBFJKVBFIJO-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 282.37, ALogP 3.23, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): FC(F)(F)c1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: DZSYYVZOXDPQHV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.3, ALogP 4.91, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1OC
InChIKey: UGXOIWOTKMORSY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 593.08, ALogP 3.92, HBA 8, HBD 2, PSA 120.66, QED 0.26
Compound (SMILES): O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: LFEWVFGQDZKNAT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 568.93, ALogP 6.24, HBA 6, HBD 2, PSA 88.16, QED 0.26
Compound (SMILES): COC(=O)CCn1nnc(-c2ccc(C(C)C)cc2)n1
InChIKey: JYCPLSWWICUBJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 2.03, HBA 6, HBD 0, PSA 69.9, QED 0.78
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)cc1Cl
InChIKey: GGRKTHYDHGHTNN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.95, ALogP 4.53, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CC[n+]1ccn(C)c1P(c1ccccc1)c1ccccc1.F[B-](F)(F)F
InChIKey: DICDFGOUKUAJDH-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 295.35, ALogP 2.09, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): NNc1cc([N+](=O)[O-])cc2c1c(=O)n(Cc1ccccc1)[s+]2[O-]
InChIKey: SYQJHWKHJNZWMU-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  52290 nM (pChEMBL 4.2820000648498535)
Descriptors: MW 332.34, ALogP 1.97, HBA 7, HBD 2, PSA 126.25, QED 0.33
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)cc1
InChIKey: OQZGUHBIQCWIPP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.32, ALogP 2.94, HBA 5, HBD 1, PSA 77.5, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C=C(Cl)Cl)cs1
InChIKey: WXVRSTBYPGEQHA-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 237.11, ALogP 2.88, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)c1cccc(OCCCCN(C)C)c1.O=C(O)C(=O)O
InChIKey: SLBYYFNWXARVPC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 235.37, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC(C)CCn1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: MZHBHZNZXIRSHI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.5, ALogP 3, HBA 7, HBD 0, PSA 80.29, QED 0.58
Compound (SMILES): COc1cccc2cc(-c3ccccc3)c(=O)oc12
InChIKey: DPBUTRVKKSUGHH-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)c2ccccn2)s1
InChIKey: FAVXGFTXPKPRPJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): N#Cc1ccccc1-c1ccc2ncnc(N3CCNCC3)c2c1
InChIKey: GPKRCQNRJUNKSB-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 315.38, ALogP 2.58, HBA 5, HBD 1, PSA 64.84, QED 0.79
Compound (SMILES): COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1
InChIKey: YTTIYTNAKBUMHS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.53, ALogP 3.21, HBA 8, HBD 2, PSA 114.62, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1NC1CCCCC1)=NC1(CCCCC1)[N+]=2[O-]
InChIKey: XZTKZSDVEQGNRB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 2.62, HBA 5, HBD 1, PSA 93.6, QED 0.39
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN(Cc1cccs1)C(S)=Nc1ccccc1
InChIKey: UZBLYDKXPZUIQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 35338.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.59, ALogP 6.2, HBA 2, HBD 2, PSA 31.39, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(C)o1)CC(=O)N2
InChIKey: UCYSIOYSOBXRAJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.31, ALogP 3.08, HBA 4, HBD 1, PSA 60.7, QED 0.94
Compound (SMILES): O=C1c2ccccc2CCC12N=NCC2c1ccc(Br)cc1
InChIKey: MDZBIMPYXZWHLK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23722 nM (pChEMBL 4.619999885559082)
Descriptors: MW 355.24, ALogP 4.57, HBA 3, HBD 0, PSA 41.79, QED 0.74
Compound (SMILES): NNc1nc2c(F)cc(F)cc2s1
InChIKey: LAENBFICDUZEPJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 201.2, ALogP 1.86, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): COC(=O)c1ccc(COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)o1
InChIKey: APPKDJFEFITDLH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.45, ALogP 4.15, HBA 5, HBD 0, PSA 68.98, QED 0.58
Compound (SMILES): S=C(NCCSCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: UDJLUJZUDPOEGL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.36, ALogP 5.21, HBA 2, HBD 2, PSA 24.06, QED 0.54
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)c1
InChIKey: VSRJWWZHYGEODT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.42, ALogP 4.21, HBA 5, HBD 0, PSA 46.84, QED 0.55
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])[nH]n2)c1
InChIKey: PCVVSFGHNIMERT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.3, ALogP 3.37, HBA 5, HBD 2, PSA 101.28, QED 0.57
Compound (SMILES): C(=C/c1cccc2ccccc12)\c1nnc(-c2cccs2)o1
InChIKey: HDNDTJPDOKBKHG-ZHACJKMWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.37, ALogP 5.12, HBA 4, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cn1nnc(-c2ccccc2Cl)n1
InChIKey: ZGEBMQLGBQPFIJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.84, ALogP 2.44, HBA 9, HBD 1, PSA 117.46, QED 0.57
Compound (SMILES): COc1cc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc(OC)c1OC
InChIKey: JOJPSHSNCLNDJC-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 22330 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.52, ALogP 3.76, HBA 9, HBD 2, PSA 126.66, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: VHKZGNPOHPFPER-WMZJFQQLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nnn(CC(=O)c3cc(OC)ccc3OC)n2)cc1
InChIKey: ATPYOIBIIBXUPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 2.64, HBA 8, HBD 0, PSA 88.36, QED 0.56
Compound (SMILES): Cl.O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C2CCCCC2)CC1
InChIKey: VQGFKIYLFSOSOG-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 365.48, ALogP 2.24, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Nc2ncccc2C)cc1
InChIKey: QDRHCICBCNASFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 3.34, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: OIZQVTBUZIXHPS-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 3977.86 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.47, ALogP 3.08, HBA 7, HBD 2, PSA 105.39, QED 0.5
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1
InChIKey: DTSCMMYHABGUAA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.42, ALogP 2.06, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): CN1CCN2c3ccc(N)cc3CC3(C(=O)NC(=O)NC3=O)C2C1
InChIKey: OCFXTFSAEODUHM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.36, ALogP -0.7, HBA 6, HBD 3, PSA 107.77, QED 0.43
Compound (SMILES): C=CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O
InChIKey: FUFWJXZDRQRPPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.52, ALogP 4.05, HBA 6, HBD 0, PSA 89.98, QED 0.28
Compound (SMILES): COC(=O)NCc1cc2cc(Cl)ccc2[nH]1
InChIKey: QRTRNLVWHLPBJY-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 238.67, ALogP 2.68, HBA 2, HBD 2, PSA 54.12, QED 0.85
Compound (SMILES): CNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QFINDJNHLVJGHR-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 376.75, ALogP 2.38, HBA 6, HBD 1, PSA 115.61, QED 0.36
Compound (SMILES): Cc1cnc(NC(=O)CC2CCCC2)s1
InChIKey: YTICXTOIDJXZJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.33, ALogP 2.97, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C)c3n2)CC1
InChIKey: NAKPMXZHAPRWTK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.38, ALogP 1.42, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: UOYLTQYXMZBHEU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 462.57, ALogP 2.85, HBA 7, HBD 3, PSA 132.72, QED 0.56
Compound (SMILES): Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C
InChIKey: OEFYIRJWQFIDKI-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 438.49, ALogP 3.75, HBA 7, HBD 1, PSA 86.22, QED 0.46
Compound (SMILES): CCN(CCCNC(=O)c1ccc(N2CCCC2=O)cc1)c1cccc(C)c1
InChIKey: HWALSALXGBSYKH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.5, ALogP 3.77, HBA 3, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1
InChIKey: RSDDSHIFBUMADP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 496.36, ALogP 6.48, HBA 3, HBD 2, PSA 74.85, QED 0.27
Compound (SMILES): Nc1nc(SC/C=C\c2ccccc2)c2nc[nH]c2n1
InChIKey: UYLRIWLPRPMLQC-DAXSKMNVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 283.36, ALogP 2.74, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): CCCN(CCC)c1ccc(C2NC(N)=Nc3nc4ccccc4n32)cc1
InChIKey: YJEYLKCKKDRINS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.48, ALogP 3.76, HBA 6, HBD 2, PSA 71.47, QED 0.7
Compound (SMILES): NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: OICPZZABNYSCCU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.49, ALogP 1.45, HBA 6, HBD 2, PSA 126.64, QED 0.73
Compound (SMILES): CCN1CCOC(CC(=O)Nc2cccc([N+](=O)[O-])c2)C1=O
InChIKey: IXIDKVIQJYBWLC-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 307.31, ALogP 1.17, HBA 5, HBD 1, PSA 101.78, QED 0.65
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)cc2)=C(C#N)C1CC(C)C
InChIKey: VEWBUIIFPDOYCO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.95, ALogP 5.12, HBA 5, HBD 1, PSA 69.96, QED 0.64
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc12
InChIKey: NMTYHNHCJCJIAQ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.55, ALogP 3.56, HBA 8, HBD 1, PSA 89.19, QED 0.49
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccccc3)c2=O)cc1
InChIKey: CDMJYZVKNAEVQP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.76, ALogP 3.69, HBA 5, HBD 0, PSA 53.35, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)cc2)c1
InChIKey: GEJVYKCECTVSQT-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 505.57, ALogP 3.13, HBA 7, HBD 3, PSA 139.9, QED 0.41
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(Br)s1
InChIKey: VSOIQYGPNDWVAW-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 343.27, ALogP 4.1, HBA 4, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: RZBKZNYVDFDGCS-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 436.47, ALogP 3.86, HBA 5, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): CCc1nnc(NC(=O)c2sc3nc4cc(C)ccc4cc3c2N)s1
InChIKey: RYVBDPBAMYBOBJ-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 369.48, ALogP 4.01, HBA 7, HBD 2, PSA 93.79, QED 0.57
Compound (SMILES): CCN=C(S)NS(=O)(=O)c1ccc(C)cc1
InChIKey: QKXAKHONQHLDJH-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.37, ALogP 1.58, HBA 3, HBD 2, PSA 58.53, QED 0.49
Compound (SMILES): c1cc(CN2CCCC3(CCNCC3)C2)ccn1
InChIKey: XNBDFSLVADLPGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.37, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): COc1ccc2ccccc2c1CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: ZSVZCYZQFWMTHR-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 360.46, ALogP 3.81, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccs3)CC2)cc1Br
InChIKey: UNNSVJMFOWRDLC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.32, ALogP 3.48, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)no1
InChIKey: DPOVSHJDZRYYNO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.28, ALogP 2.78, HBA 5, HBD 1, PSA 92.51, QED 0.83
Compound (SMILES): N#C/C(=C(/O)COC(=O)CSc1ccc2ccccc2c1)c1nc2ccccc2[nH]1
InChIKey: OIXMPORQBDUEJH-UZYVYHOESA-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 415.47, ALogP 4.84, HBA 6, HBD 2, PSA 99, QED 0.2
Compound (SMILES): CN(C)c1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1
InChIKey: PHLALYHRDFBJBW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.4, ALogP 3.04, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): Oc1ccc(Br)cc1-c1cc(-c2ccccc2F)[nH]n1
InChIKey: HGLIQONJYMUJHT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.16, ALogP 4.35, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(C2SCC(=O)N2Cc2ccco2)cc1
InChIKey: QDKWQOVHUQNINE-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 436.49, ALogP 3.71, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)ccc1F
InChIKey: JLBSSWRLMYEVNP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 335.31, ALogP 2.05, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1ccco1
InChIKey: IJZQTAGWRHDIKL-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 342.38, ALogP 3.85, HBA 5, HBD 2, PSA 80.57, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1
InChIKey: PVJRTNMYYNTHKA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.4, ALogP 3.61, HBA 5, HBD 0, PSA 53.75, QED 0.64
Compound (SMILES): Cc1ccc(S[C@@H](CCN2CC[C@H](C)CCC2=O)c2ccccc2)cc1
InChIKey: VROJWMAZCIQDLO-KNQAVFIVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5341 nM (pChEMBL 5.269999980926514)
Descriptors: MW 367.56, ALogP 5.87, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: NMVCWAXDNJPMHX-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 373.87, ALogP 4.47, HBA 5, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CCN(CCNC(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)c1ccccc1
InChIKey: GTLRHHKADLZKOH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.94, ALogP 3.22, HBA 3, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CC(=O)c1sc(NC(=O)C2COc3ccccc3O2)nc1C
InChIKey: NTJBOVIYXIHTLP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  3970 nM (pChEMBL 5.401000022888184)
Descriptors: MW 318.35, ALogP 2.43, HBA 6, HBD 1, PSA 77.52, QED 0.88
Compound (SMILES): CCCCOc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: JLJWYGXIOANJBR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.65, ALogP 4.89, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)NC(=O)C(CS(=O)(=O)Cc1ccc(F)cc1Cl)N2
InChIKey: RCLBWEMFYHSVOZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 536.41, ALogP 4.41, HBA 5, HBD 3, PSA 104.37, QED 0.42
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NC(c1ccccc1)c1ccccc1
InChIKey: MEOQMRKYBXBAHE-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 32775 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.42, ALogP 3.72, HBA 6, HBD 1, PSA 98.54, QED 0.37
Compound (SMILES): CCOc1ccc(Nc2nc(Cl)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)cc1
InChIKey: UOAKYFGDTSZLLF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.94, ALogP 4, HBA 8, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccc(F)cc1
InChIKey: VZSANIPPAPURMC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): O=C1c2ccccc2NC(c2cccnc2)N1c1ccccc1F
InChIKey: HYKSADLCCCMLKW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.34, ALogP 3.99, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CC1=C(n2nnc3ccccc32)C(c2ccccc2)C(C#N)=C(N)O1
InChIKey: KCHZSQYIEAAJMH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.36, ALogP 3.13, HBA 6, HBD 1, PSA 89.75, QED 0.78
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1c(Cl)cccc1Cl
InChIKey: UUDMVIMMEVTSAD-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 364.26, ALogP 5.01, HBA 5, HBD 0, PSA 47.9, QED 0.61
Compound (SMILES): C=CCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIKey: BVULMRCHWRULCZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.55, ALogP 3.15, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): Cc1cc(C)c2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIKey: DLBGQRKEMCQDNS-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 486.58, ALogP 4.59, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1
InChIKey: LCJYDHASPLGDGQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.4, ALogP 2.63, HBA 5, HBD 1, PSA 81.34, QED 0.93
Compound (SMILES): c1coc(-c2nnc3sc(Cc4cccs4)nn23)c1
InChIKey: DWTFCMJFMPDUSU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.36, ALogP 3.1, HBA 7, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CUNCRXPZKUAVNS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.34, ALogP 3.44, HBA 6, HBD 1, PSA 63.25, QED 0.61