lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): O[C@@H](CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: GUUGXBLNGYDANT-GGAORHGYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL in human plasma after 18 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as cholesterol ester transfer after 24 hrs by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: SSPMOLOIDUBZFG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 4.01, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YNBBQLUKHHSKPW-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 5.79, HBA 2, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): CCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: BDDYPNQQJHNKSC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 5.4, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): C=C(C)C1CC=C(C=O)CC1
InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium concentration by fluorimetric test
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 150.22, ALogP 2.49, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): CC(C)CCC(=O)c1ccoc1
InChIKey: LVHLZMUFIYAEQB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 receptor expressed in HEK293 cells assessed as increase in intracellular calcium concentration by fluorimetric test
Measurement: EC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 166.22, ALogP 2.9, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n[nH]1
InChIKey: JLMNPTOCKBOBJT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 528.02, ALogP 7.49, HBA 3, HBD 1, PSA 41.15, QED 0.21
Compound (SMILES): COC(=O)c1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)no1
InChIKey: UMYHRDJPCVNPPU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 573.01, ALogP 7.24, HBA 6, HBD 0, PSA 64.8, QED 0.13
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C[C@H]4O
InChIKey: LOYIJAYETWCBAJ-QIVLDXRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 25084 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.53, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COCCNC1c2ccccc2CCC1c1ccsc1
InChIKey: XFZOACPROGGFGC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 2209 nM (pChEMBL 5.659999847412109)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): C=C(CSc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: AAAUCJJEASDVLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 5.92, HBA 4, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C=C(CCc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: HEPNXVIVFIGYLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 5.76, HBA 3, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(Cl)c1
InChIKey: CZANTYMUAZYQTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C(F)(F)F)c1
InChIKey: JZCYMNRFKOYDOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.4, ALogP 5.91, HBA 4, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(OC)c1
InChIKey: XPXWHWUHZHEEJA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 4.9, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@H]21)C(C)(C)C
InChIKey: BGWQMUKSEXDJIL-PCVPZPMISA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 518.7, ALogP 3.45, HBA 4, HBD 3, PSA 90.54, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@H]21)C(C)(C)C
InChIKey: FTXKVJPIFDKIID-YBAXTEPTSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of cIAP1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 478.64, ALogP 3.09, HBA 4, HBD 3, PSA 90.54, QED 0.6
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc(C(=O)O)c(F)c2)cc1
InChIKey: JXQRCYPIISFGII-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.37, ALogP 4.39, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCOCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YKIDBVZOFXTIBY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 4.25, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): CC(C)CCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: KAMPGBXWQOLHJJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: LJUJGMRQOWUZEL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 513.52, ALogP 8.09, HBA 4, HBD 0, PSA 48.42, QED 0.22
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AJAGFKNPKFWBMC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2n[nH]c3ccccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: JFYYICQUPIPHLA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 564.05, ALogP 8.34, HBA 3, HBD 1, PSA 41.15, QED 0.16
Compound (SMILES): Cc1cc(C)c2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)n[nH]c2n1
InChIKey: UIUZIKMYVPKHET-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 593.09, ALogP 8.35, HBA 4, HBD 1, PSA 54.04, QED 0.16
Compound (SMILES): Cc1cc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)n2ncnc2n1
InChIKey: GQKJTVVPKFBCQQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 580.05, ALogP 7.21, HBA 6, HBD 0, PSA 55.55, QED 0.15
Compound (SMILES): COC(=O)Cc1c[nH]c2ccc(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cc12
InChIKey: QCPMSPLCIPCOOQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 635.13, ALogP 8.66, HBA 4, HBD 1, PSA 54.56, QED 0.1
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2ccc3[nH]ccc3c2)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: JVBLJBOHCQRKTI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 563.06, ALogP 8.94, HBA 2, HBD 1, PSA 28.26, QED 0.16
Compound (SMILES): FC(F)(F)c1cccc(CN(CCCOc2cccc3[nH]ccc23)CC(c2ccccc2)c2ccccc2)c1Cl
InChIKey: FSENUVJQKQCYBD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.06, ALogP 8.94, HBA 2, HBD 1, PSA 28.26, QED 0.16
Compound (SMILES): Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: YBVHXCRCXDFGNF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.09, ALogP 8.95, HBA 3, HBD 0, PSA 17.4, QED 0.15
Compound (SMILES): CS(=O)(=O)n1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: PMNRZVRQMPJDNZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.16, ALogP 8.22, HBA 5, HBD 0, PSA 51.54, QED 0.13
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCN(Cc3cccc(C(F)(F)F)c3Cl)CC(c3ccccc3)c3ccccc3)cccc21
InChIKey: RHWNXOWPCIQOAH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 621.1, ALogP 8.5, HBA 4, HBD 1, PSA 54.7, QED 0.13
Compound (SMILES): COCCN[C@@H]1c2ccccc2CC[C@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-DLBZAZTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCCN(C(=O)c1cc(C)nn1C)C1c2ccccc2CCC1c1ccsc1
InChIKey: YYWXHWBVIVERGF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.56, ALogP 4.35, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COCCN(C(=O)c1ccco1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: GKBSIMSPQMHQAO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 4.33, HBA 5, HBD 0, PSA 49.16, QED 0.53
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: DAGRHBYUCYVLNY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.5, ALogP 6.04, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)cc1Cl
InChIKey: SVTGXVHZXRFWIG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.85, ALogP 5.55, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1
InChIKey: UPRSRMWIUYSLOA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.36, ALogP 4.49, HBA 4, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): S=C=Nc1ccc2c(c1)CNCC2
InChIKey: ASMCXXJMNPAKOU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to wild type human PNMT by liquid scintillation spectrometry in presence of [3H]AdoMet
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 190.27, ALogP 2.07, HBA 3, HBD 1, PSA 24.39, QED 0.54
Compound (SMILES): OCCCNc1ccnc2cc(Cl)ccc12
InChIKey: MCVPFDOUKZBWJF-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 236.7, ALogP 2.68, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIKey: GUMBZKISKUIHJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 471.31, ALogP 4.67, HBA 8, HBD 3, PSA 134.55, QED 0.19
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CCC)c3ccc(O)cc3CC[C@@H]2C1
InChIKey: RGAJTKFRBSFZLX-NSISKUIASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 298.43, ALogP 3.93, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIKey: GUJAUKQZCIPIBV-NQHRYMMQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.51, ALogP 4.81, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIKey: QURQZQPYRJKKHS-DNRSQYFGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 389.54, ALogP 5.12, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: UAHUOJIWTDTEMT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.23
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: GEDMLXRPUQZAAS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 554.61, ALogP 8.79, HBA 3, HBD 0, PSA 42.43, QED 0.19
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCC1
InChIKey: QQNXCYFWSCPJOI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.6, ALogP 8.54, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCCC1
InChIKey: DDVQRICMCZPTNJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.62, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCOCC1
InChIKey: USWOEXHVBVCJOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 568.6, ALogP 7.78, HBA 4, HBD 0, PSA 51.66, QED 0.21
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DUSQUBZCYLLKHT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding domain
Measurement: IC50 = 1002 nM (pChEMBL 6)
Descriptors: MW 403.87, ALogP 6.44, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DFAPREYFHSKSRA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.91, ALogP 6.41, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): COCCN(C(=O)COCc1ccccc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: LLBRWVMYXVTZHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.67, ALogP 4.64, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): COCCN(C(=O)Cc1cccc(OC)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: OLJGWSMIBZZDKN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.67, ALogP 4.67, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: XBLICIQHPJUYCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 7993 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.09, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
InChIKey: UGRYBQQJOKDQHB-CIXDGQAGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 517.71, ALogP 5.13, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 6877 nM (pChEMBL 5.159999847412109)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 2126 nM (pChEMBL 5.670000076293945)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human progesterone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)[C@H](O)C1
InChIKey: MOCTXVIWIDNVDO-DQEVTTJGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12
InChIKey: QTOLHRDDANXQPI-STZQEDGTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.45, ALogP 4.67, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CC[C@@]12CC[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
InChIKey: QAPGDQZHOLUJSE-MOZWKJSSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.59, ALogP 6.25, HBA 3, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: MEBPCMPPKTYENX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 430.94, ALogP 6.8, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)NC(C)C)c2)c1
InChIKey: QGOMJEFGXRFUAA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.94, ALogP 6.79, HBA 3, HBD 1, PSA 51.22, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: KWHJGYSZNVMWPZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 444.96, ALogP 7.14, HBA 3, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCCC3)c2)c1
InChIKey: ITROVDJOIPDCOB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 442.95, ALogP 6.89, HBA 3, HBD 0, PSA 42.43, QED 0.35
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3)CC2)c1
InChIKey: IYHBUYICNSDGBE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 499.7, ALogP 7.3, HBA 3, HBD 2, PSA 53.6, QED 0.34
Compound (SMILES): COc1cccc(N2CCC(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)(c3cccc(OC)c3)CC2)c1.Cl.Cl
InChIKey: LEXDWHVQVSIEHM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 544.74, ALogP 6.89, HBA 5, HBD 3, PSA 88.85, QED 0.26
Compound (SMILES): CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cccc(OCCCO)c2)c2cccnc21.Cl.O
InChIKey: ZUCFGSAENWHFPO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of rat macrophages ACAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.75, ALogP 7.1, HBA 7, HBD 4, PSA 131.5, QED 0.1
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 7136 nM (pChEMBL 5.150000095367432)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)[C@@H]1c2ccccc2C=C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-CLJLJLNGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)COc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: URNXZPMTXANSSI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477, ALogP 3.83, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: CUZDBNKFSQWNKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]U69593 from human cloned kappa opioid receptor
Measurement: IC50 = 6002 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.42, ALogP 4.72, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 3822 nM (pChEMBL 5.420000076293945)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 7483 nM (pChEMBL 5.130000114440918)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 6307 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 6885 nM (pChEMBL 5.159999847412109)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from human SERT expressed in HEK cells
Measurement: Ki = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1
InChIKey: ZPUILNOHDOBYOB-VXGBXAGGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 346.43, ALogP -0.15, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIKey: IHOFNNLGWKRZBL-PYNWJHIZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 334.38, ALogP 1.09, HBA 6, HBD 2, PSA 115.74, QED 0.85
Compound (SMILES): N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl
InChIKey: IBCANTWOKYWQJY-ADTLFGHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 343.82, ALogP 1.87, HBA 5, HBD 2, PSA 91.95, QED 0.87
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCCCC3)c2)c1
InChIKey: PWFODDIPAXPLMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 456.97, ALogP 7.28, HBA 3, HBD 0, PSA 42.43, QED 0.32
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: IDKRBDPKBAQNEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.95, ALogP 6.13, HBA 4, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: PZDHHODHDFQQQA-WMJIDNGHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 751.97, ALogP 5.02, HBA 7, HBD 4, PSA 148.15, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: VGGSCDDNPJJFEC-VDQNSNGVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 765.99, ALogP 5.27, HBA 7, HBD 4, PSA 148.15, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: CRKOTSRUMMTXGU-PHLYTOKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 780.02, ALogP 5.66, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@@H](O)C[C@@H](C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: YQZZHORNIAORJO-UEWHTKCSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 733.98, ALogP 4.89, HBA 7, HBD 4, PSA 148.15, QED 0.16
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: NKECKRQJWGQLKX-GCLQNPRDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 753.97, ALogP 4.69, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: IEVLFWZUDHLUFU-NTTMMMQXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 771.96, ALogP 4.83, HBA 7, HBD 4, PSA 148.15, QED 0.13
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: ZOVXBMODXBZWHZ-SFCXHYMASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 671.84, ALogP 4.98, HBA 7, HBD 3, PSA 145.12, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: NQGQLKZLDUJDEA-NOWQQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 711.93, ALogP 4.53, HBA 7, HBD 4, PSA 131.08, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YUBOSJOKXBRQQG-UYQVSLPBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 725.96, ALogP 4.78, HBA 7, HBD 4, PSA 131.08, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: IMNAYTZSJCRZIO-RLRCJDGOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 739.98, ALogP 5.17, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ZZGLTXNPJZVYPI-KNXHFOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 729.92, ALogP 4.67, HBA 7, HBD 4, PSA 131.08, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: UALACBUTVHAKIU-VSVILQIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 743.95, ALogP 4.92, HBA 7, HBD 4, PSA 131.08, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: OTTBBRFLXGZXST-KPXRDTHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 757.97, ALogP 5.31, HBA 7, HBD 4, PSA 131.08, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc(N(C)S(C)(=O)=O)c1
InChIKey: QQBIHVNKZCDPGZ-QPPIDDCLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 2392 nM (pChEMBL 5.619999885559082)
Descriptors: MW 719.99, ALogP 4.94, HBA 7, HBD 3, PSA 122.29, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: OWWDZRJCQISTSQ-NOWQQFBNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 7021 nM (pChEMBL 5.150000095367432)
Descriptors: MW 677.85, ALogP 5.68, HBA 7, HBD 4, PSA 136.84, QED 0.07
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: FJKQCZAIQHRDHC-KNXHFOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant C-terminal histidine-tagged BACE1 expressed in baculovirus-infected insect cells by FRET assay
Measurement: IC50 = 2682 nM (pChEMBL 5.570000171661377)
Descriptors: MW 695.84, ALogP 5.82, HBA 7, HBD 4, PSA 136.84, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1
InChIKey: ISDDMLODBITQPG-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human betaAPP695 mutant assessed as inhibition of amyloid beta (1 to 40) production after 24 hrs by ELISA
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 657.86, ALogP 5.45, HBA 7, HBD 3, PSA 128.05, QED 0.09
Compound (SMILES): COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC(F)(F)F)CC2)c1.Cl.Cl
InChIKey: BHLVESCPAMPYDF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of ACAT in rat macrophages assessed as incorporation of extracellular [3H]-oleic acid-BSA complex into the intracellular cholesteryl ester after 24 hrs
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.71, ALogP 7.78, HBA 5, HBD 3, PSA 88.85, QED 0.22