lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-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 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCCCC2)cc1
InChIKey: RVXBQNAIAHECGJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
InChIKey: FOXFRKFRLOEANC-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family B member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP58
Assay: PubChem BioAssay. Dose Response of Flow Cytometric HTS Screen for inhibitors of the ABC transporter ABCB6 for Cherry Pick02. (Class of assay: confirmatory) 
Measurement: EC50  29520 nM (pChEMBL 4.53000020980835)
Descriptors: MW 437.93, ALogP 3.08, HBA 8, HBD 1, PSA 114.8, QED 0.59
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-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 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-WIKVJIRTSA-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 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1
InChIKey: YMGPQSAUQSOAQZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.35, ALogP 4.89, HBA 5, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1ccccc1CNc1ccc(N2CCCCC2)cc1
InChIKey: RVXBQNAIAHECGJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.41, ALogP 4.3, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-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 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-WIKVJIRTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@]15O3)OC(C)(CCC=C(C)C)C=C2
InChIKey: REDMIYQFNIRTDF-WIKVJIRTSA-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 670.8, ALogP 7.46, HBA 8, HBD 1, PSA 125.43, QED 0.12
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 6583 nM (pChEMBL 5.179999828338623)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CSc1nc(N(CCO)CCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
InChIKey: FFTCERLLXSWOKT-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 442.57, ALogP 3.5, HBA 9, HBD 2, PSA 95.51, QED 0.33
Compound (SMILES): COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OC
InChIKey: HYQDZOJHGOMQRZ-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  5960 nM (pChEMBL 5.224999904632568)
Descriptors: MW 326.44, ALogP 4.31, HBA 4, HBD 1, PSA 33.73, QED 0.86
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
InChIKey: KLQCMYKIYFHRNL-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 430.41, ALogP 4.71, HBA 4, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: JWHAUXFOSRPERK-SFHVURJKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1
InChIKey: BRODSJBKQDYMJU-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.1, ALogP 4.35, HBA 3, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1
InChIKey: NNYFCPFQGDTGSR-ZSOIEALJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.33, ALogP 3.04, HBA 6, HBD 1, PSA 126.24, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3)CCN2)c1
InChIKey: BQPQHJCFRJBYMS-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 681.81, ALogP 3.77, HBA 7, HBD 3, PSA 142.84, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CCN2)c1
InChIKey: YPQIEGDXNBKVGF-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 725.69, ALogP 5.21, HBA 6, HBD 3, PSA 119.05, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(OC)c(OC)c3)CCN2)c1
InChIKey: ICKZAOQSKQYZHX-HHMOXRITSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 716.85, ALogP 3.92, HBA 8, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnc(C)n3C)CCN2)c1
InChIKey: ZUUASFYEYPNRDP-FLBADVGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 674.82, ALogP 2.94, HBA 8, HBD 3, PSA 136.87, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2)c1
InChIKey: RJPKZFOLDCVSNL-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.79, ALogP 2.63, HBA 8, HBD 3, PSA 136.87, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccs3)CCN2)c1
InChIKey: HPXTWKXHCWYIII-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 662.83, ALogP 3.96, HBA 7, HBD 3, PSA 119.05, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccncc3)CCN2)c1
InChIKey: MCXKQZCXENNNEH-YPKYBTACSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 657.78, ALogP 3.3, HBA 7, HBD 3, PSA 131.94, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cnoc3C)CCN2)c1
InChIKey: JFYSYINVGNDMGK-LXQNXJGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 661.77, ALogP 3.2, HBA 8, HBD 3, PSA 145.08, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3sc(C)nc3C)CCN2)c1
InChIKey: GEJXKWCEBBEVFL-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 691.87, ALogP 3.97, HBA 8, HBD 3, PSA 131.94, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3C)CCN2)c1
InChIKey: AGLLENADHFXJJA-YPKYBTACSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 688.84, ALogP 3.25, HBA 8, HBD 3, PSA 136.87, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3c(C)noc3C)CCN2)c1
InChIKey: FYKHAXWGPXSFHD-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 675.8, ALogP 3.5, HBA 8, HBD 3, PSA 145.08, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccnc3)CCN2)c1
InChIKey: JHSBDGNXDGWDBT-YPKYBTACSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 657.78, ALogP 3.3, HBA 7, HBD 3, PSA 131.94, QED 0.26
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(C)(=O)=O)CCN2)c1
InChIKey: NJMFDNQZIQZAMU-VJGNERBWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 594.73, ALogP 2.47, HBA 6, HBD 3, PSA 119.05, QED 0.35
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)CCC)CCN2)c1
InChIKey: KOUPBDFEJJZQLP-NHKHRBQYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 622.78, ALogP 3.25, HBA 6, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIKey: CQQMWBPWYUPVOC-PPESYSCFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 684.81, ALogP 3.2, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)CCCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIKey: JLFKQAZHVFIYJZ-BJJDYEEQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 636.76, ALogP 2.13, HBA 7, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCN[C@@H]([C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)cc(N4CCCCS4(=O)=O)c3)C2)c1
InChIKey: AARMPADYPUTMDB-IQVBETABSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 809.96, ALogP 4.06, HBA 8, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SLBSYXUQXCWSGG-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 705.85, ALogP 3, HBA 8, HBD 4, PSA 148.15, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)cc(N(C)S(C)(=O)=O)c1
InChIKey: MVOYKPUYNWGAIT-JBOQNHBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 679.81, ALogP 2.47, HBA 8, HBD 4, PSA 148.15, QED 0.23
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O
InChIKey: HPDGUUSJXUKDGG-HSTGIYNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.71, ALogP 1.97, HBA 6, HBD 3, PSA 119.05, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(S(=O)(=O)c2cccc(C)c2)CCN1
InChIKey: NJDSZIIKVQYJRQ-BDTNDASRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 467.54, ALogP 1.34, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccc3)CCN2)c1
InChIKey: APTGNANQHRPHDT-HMMMRCIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 670.78, ALogP 2.89, HBA 7, HBD 3, PSA 128.28, QED 0.29
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(Cl)c3)CCN2)c1
InChIKey: BATBIHFGKSMQCY-HMMMRCIUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 705.22, ALogP 3.54, HBA 7, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccccn3)CCN2)c1
InChIKey: KHFQYPUPIKRNJS-KQWYEKEHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 671.77, ALogP 2.28, HBA 8, HBD 3, PSA 141.17, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)s3)CCN2)c1
InChIKey: ROLBGZGMDNTLMP-BXAWWBQVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 711.25, ALogP 3.6, HBA 8, HBD 3, PSA 128.28, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2)c1
InChIKey: SSZWMOZAGUFOJM-UONLKORASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 674.77, ALogP 1.62, HBA 9, HBD 3, PSA 146.1, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN2)c1
InChIKey: YCZNILRLCNILQB-LVVLYVGBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 684.81, ALogP 3.03, HBA 7, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)C3CC3)CCN2)c1
InChIKey: AMLMNJLUYMKORW-MXYFDVTLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 634.75, ALogP 1.99, HBA 7, HBD 3, PSA 128.28, QED 0.35
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(C)(=O)=O)CCN2)c1
InChIKey: IMGGISDXENNSOV-RAVGUYNFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 608.71, ALogP 1.46, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CNCCN2)c1
InChIKey: BBCDUUOCERVFDK-NXCFDTQHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 516.63, ALogP 2.8, HBA 5, HBD 4, PSA 93.7, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3)CCN2)c1
InChIKey: ZHZSBUKNHGZRTJ-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition oh BACE1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 606.76, ALogP 4.71, HBA 5, HBD 3, PSA 84.91, QED 0.26
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIKey: NSZVZFDEDFPQKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 414.39, ALogP 3.71, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccccc3)n2)c1
InChIKey: ACKSLXBQIBLXCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 396.4, ALogP 3.57, HBA 6, HBD 1, PSA 102.1, QED 0.62
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3cccc(C)c3)n2)c1
InChIKey: LJUHDJQDGZIULU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.43, ALogP 3.88, HBA 6, HBD 1, PSA 102.1, QED 0.6
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3F)n2)c1
InChIKey: ZYLUUHBSGBPDTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Gal4-fussed PPARalpha in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.38, ALogP 3.85, HBA 6, HBD 1, PSA 102.1, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
InChIKey: ZXJJBDHPUHUUHD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: drug resistance (vincristine) in AML-2/D100 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: CCUFJETYIHQVMW-CMDGGOBGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 533.46, ALogP 7.41, HBA 6, HBD 1, PSA 70.41, QED 0.24
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XTMQXGYZVJVLMD-GQCTYLIASA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.47, ALogP 5.82, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN(C)C)c(OC)cc23)c(Cl)cc1Cl
InChIKey: OACPQGNFHLIFFK-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 471.39, ALogP 6.14, HBA 6, HBD 1, PSA 70.41, QED 0.43
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/CCN4CCCCC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: CTEAZSKMGUEAOY-XBXARRHUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src after 70 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 511.45, ALogP 7.06, HBA 6, HBD 1, PSA 70.41, QED 0.35
Compound (SMILES): CN(CC(=O)O)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: JJQJNSWZRQOMIG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.46, ALogP 2.93, HBA 3, HBD 3, PSA 98.74, QED 0.73
Compound (SMILES): O=C(O)CCCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: NMVCLAJKUFBULC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 409.36, ALogP 3.94, HBA 3, HBD 4, PSA 107.53, QED 0.52
Compound (SMILES): O=C(O)COCCNC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: SZYLNQIOAUEEBA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.49, ALogP 2.61, HBA 4, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HSCGJTBNFXBFRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.37, ALogP 5.28, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)CC1
InChIKey: BSWUDPCRLBXAMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 356.4, ALogP 2.86, HBA 3, HBD 2, PSA 64.68, QED 0.89
Compound (SMILES): CC(C)CCCC(C)CCNCCNC1C2CC3CC(C2)CC1C3
InChIKey: QGCOZRKJDNMJOE-UHFFFAOYSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 334.59, ALogP 4.84, HBA 2, HBD 2, PSA 24.06, QED 0.53
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(OC)cc2)C1
InChIKey: BPUQYDXINPWMRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.48, ALogP 2.75, HBA 6, HBD 2, PSA 62.29, QED 0.78
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2c(C)cccc2C)C1
InChIKey: HILWQKOYBBDAQN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cccc(C)c2C)C1
InChIKey: PVCIFCJXYHWMGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2cc(C)ccc2C)C1
InChIKey: ZQYOWALRLSBCIZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CCCN1CNc2c(c(=O)[nH]c(=S)n2CCc2ccc(C)cc2C)C1
InChIKey: UCKKVIIOJPALGX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.51, ALogP 3.36, HBA 5, HBD 2, PSA 53.06, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: ZBISUMKKQFCYDI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.6, ALogP 3.28, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCN2CCC(Cc3ccc4c(c3)NC(=O)CC4)CC2)ccc1F
InChIKey: QDSGHUPQZUYWDF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.59, ALogP 3.42, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1
InChIKey: AYQVGSWWMXHYHH-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.51, ALogP 2.75, HBA 6, HBD 2, PSA 89.13, QED 0.75
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCN2CCC(Oc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: RJGPBFPTKNFYQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.57, ALogP 2.87, HBA 6, HBD 2, PSA 96.97, QED 0.63
Compound (SMILES): COc1ccccc1-c1nc(N)nc2c1C(=O)c1ccccc1-2
InChIKey: JROZPIIZGDQZCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 303.32, ALogP 2.95, HBA 5, HBD 1, PSA 78.1, QED 0.62
Compound (SMILES): CN(C)CCN(C)Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: YEZQKCLFPQPKCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 387.49, ALogP 2.93, HBA 6, HBD 1, PSA 75.35, QED 0.55
Compound (SMILES): CCN(CC)Cc1cccc2c1-c1nc(N)nc(-c3ccccc3)c1C2=O
InChIKey: XBTQUCJTNMIJCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1c(CN3CCCCC3)cccc1C2=O
InChIKey: QPEPHZDDNBFIFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 370.46, ALogP 3.92, HBA 5, HBD 1, PSA 72.11, QED 0.59
Compound (SMILES): CN1CCN(Cc2cccc3c2-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1
InChIKey: SQRIRSLOGNSMSD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 385.47, ALogP 2.68, HBA 6, HBD 1, PSA 75.35, QED 0.58
Compound (SMILES): Cc1ccccc1OC(=O)C1C(c2ccccc2)C(C(=O)O)C1c1ccccc1
InChIKey: WUQLIJJPZVMJTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): Cc1cccc(OC(=O)C2C(c3ccccc3)C(C(=O)O)C2c2ccccc2)c1
InChIKey: DXSMLZYGZQMMFC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma by Gal4 transactivation assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 386.45, ALogP 4.8, HBA 3, HBD 1, PSA 63.6, QED 0.51
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2ccc(O)cc2)C1c1ccccc1
InChIKey: JRSMJBYYPOHFGI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14650 nM (pChEMBL 4.829999923706055)
Descriptors: MW 388.42, ALogP 4.2, HBA 4, HBD 2, PSA 83.83, QED 0.51