lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C(=O)O)cc3)ccc2c1)c1ccccc1
InChIKey: CCYQZEHMKVWDMK-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 708.79, ALogP 7.79, HBA 5, HBD 3, PSA 128.7, QED 0.13
Compound (SMILES): CC(C)(CO)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: GTATWJCMYIYMSS-LHEWISCISA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 680.78, ALogP 7.35, HBA 5, HBD 4, PSA 120.42, QED 0.11
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)NCc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: XVWYLDUPXZROGU-QNGWXLTQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 694.76, ALogP 7.44, HBA 5, HBD 4, PSA 137.49, QED 0.11
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: WPEJEZGARGUIGX-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 570.69, ALogP 6.67, HBA 4, HBD 3, PSA 100.19, QED 0.2
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(O)cc3)ccc2c1)c1ccccc1
InChIKey: XVYYDZKUWRLQJO-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 638.7, ALogP 7.13, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): CC(CO)Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1
InChIKey: WFQCUKHDGIPMEM-PPFXSRCRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 696.78, ALogP 7.18, HBA 6, HBD 3, PSA 120.86, QED 0.12
Compound (SMILES): CC(Oc1ccc(-c2ccccc2C(=O)Nc2ccc3cc(C(=O)N[C@H](C(=O)N(C)Cc4ccc(F)cc4)c4ccccc4)ccc3n2)cc1)C(=O)O
InChIKey: IFRHYCUCKUPKFP-OKPNAEFXSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.484 nM (pChEMBL 9.3100004196167)
Descriptors: MW 710.76, ALogP 7.27, HBA 6, HBD 3, PSA 137.93, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(OC(C)C)cc3)ccc2c1)c1ccccc1
InChIKey: HBPIFPQXLNUKAB-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in human HepG2 cells assessed as unbound drug level causing inhibition of apoB secretion after 40 hrs by ELISA
Measurement: IC50 = 0.101 nM (pChEMBL 10)
Descriptors: MW 572.67, ALogP 6.16, HBA 5, HBD 3, PSA 109.42, QED 0.2
Compound (SMILES): COc1ncc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KJQXTRHJBCJGRD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ncc(-c2cccc(OC(F)F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MYWFFPRATNYWJR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.44, ALogP 4.45, HBA 7, HBD 1, PSA 95.46, QED 0.38
Compound (SMILES): COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: YUNNMYFFOLAHHL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 478.45, ALogP 4.3, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCC(F)(F)F)nc2)cn1
InChIKey: KNAMHQUYDHHKAC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.42, ALogP 3.91, HBA 6, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: ZBFHVTYUERGXHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.45, ALogP 4.05, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): COc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: FXZYWCNWWRAMSO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 482.41, ALogP 3.88, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): Cc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KIUXNJQZXKKJTD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.41, ALogP 4.18, HBA 5, HBD 1, PSA 77, QED 0.5
Compound (SMILES): COc1ncc(-c2cccnc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: KXPIWOKFJNDYEG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.42, ALogP 3.25, HBA 7, HBD 1, PSA 99.12, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc(C)nc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: IRCDXLQCSSEHLM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.44, ALogP 3.55, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1ncc(-c2cc(C)cnc2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: ZBFFVKAVOLWHAN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.44, ALogP 3.3, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1ncc(-c2cccnc2C(C)CNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: PUEMFOUUPWVBNC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 461.44, ALogP 3.81, HBA 7, HBD 1, PSA 99.12, QED 0.52
Compound (SMILES): COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VAKSCAGQAFHWEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VLTNDUTWQAZZNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 500.4, ALogP 4.29, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): Oc1ccccc1CNCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: YZGYKMFGKGZXTR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 347.46, ALogP 4.02, HBA 4, HBD 3, PSA 57.18, QED 0.59
Compound (SMILES): Oc1ccccc1CNCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PXIRZFSARGCTPF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 46.13 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.49, ALogP 4.41, HBA 4, HBD 3, PSA 57.18, QED 0.55
Compound (SMILES): Oc1ccccc1CNCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OAZWZTVBEQJENH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 20.25 nM (pChEMBL 7.690000057220459)
Descriptors: MW 375.52, ALogP 4.8, HBA 4, HBD 3, PSA 57.18, QED 0.5
Compound (SMILES): Oc1ccccc1CNCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LQAGILIRBJKYDY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 403.57, ALogP 5.58, HBA 4, HBD 3, PSA 57.18, QED 0.39
Compound (SMILES): Oc1ccccc1CNCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZYEZHQVZVSWGMV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 5.84 nM (pChEMBL 8.229999542236328)
Descriptors: MW 417.6, ALogP 5.97, HBA 4, HBD 3, PSA 57.18, QED 0.34
Compound (SMILES): Oc1ccccc1CNCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DHSGJXAHIBZFFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 445.65, ALogP 6.75, HBA 4, HBD 3, PSA 57.18, QED 0.25
Compound (SMILES): Oc1ccccc1CNCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: HTFBKDDAHNIJIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 9.97 nM (pChEMBL 8)
Descriptors: MW 381.91, ALogP 4.67, HBA 4, HBD 3, PSA 57.18, QED 0.54
Compound (SMILES): Oc1ccccc1CNCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: IIJOMUMHOGODMP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 76.51 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.93, ALogP 5.06, HBA 4, HBD 3, PSA 57.18, QED 0.49
Compound (SMILES): Oc1ccccc1CNCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: DZCWPLOFGHBGEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 28.09 nM (pChEMBL 7.550000190734863)
Descriptors: MW 409.96, ALogP 5.45, HBA 4, HBD 3, PSA 57.18, QED 0.43
Compound (SMILES): COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1
InChIKey: CLYYUOMSXIPPJS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-CMKMFDCUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-FRVJLOGJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIKey: OGRAMAAKQPETEE-TYZWSJGGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 3.63, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1
InChIKey: DZMMGSFVLBBPIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
InChIKey: SDWZWUUOXFFJSA-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 266.3, ALogP 4.54, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2
InChIKey: GXJSAHXNLJFDPO-CGBXWHSCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.34, ALogP 4.66, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1
InChIKey: OAMUEWCGJSSPRS-NSCUHMNNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 250.3, ALogP 4.84, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
InChIKey: LYELQAFKYBUWAN-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1
InChIKey: VSRAHYZSNLDBKG-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep placental COX2 assessed as PGE2 production by enzyme immunoassay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): Oc1ccccc1CNCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QFULVZFCCVVSSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 18.48 nM (pChEMBL 7.730000019073486)
Descriptors: MW 466.07, ALogP 7.01, HBA 4, HBD 3, PSA 57.18, QED 0.25
Compound (SMILES): Oc1ccccc1CNCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: YNMJBNMTGPFCKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.02, ALogP 6.23, HBA 4, HBD 3, PSA 57.18, QED 0.33
Compound (SMILES): Oc1ccccc1CNCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KGRWZINXJXJSOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 17.79 nM (pChEMBL 7.75)
Descriptors: MW 452.04, ALogP 6.62, HBA 4, HBD 3, PSA 57.18, QED 0.29
Compound (SMILES): Oc1ccccc1CNCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KSFLJDVWZWUKRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 22.98 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.1, ALogP 7.41, HBA 4, HBD 3, PSA 57.18, QED 0.22
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FJPIMKXINVWPJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.67, ALogP 6.33, HBA 4, HBD 2, PSA 40.19, QED 0.32
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QYEGQBBNFVLNBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 458.69, ALogP 6.72, HBA 4, HBD 2, PSA 40.19, QED 0.28
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QDAAXOQEIPAFJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 472.72, ALogP 7.11, HBA 4, HBD 2, PSA 40.19, QED 0.25
Compound (SMILES): CCN(CC)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PJRLIZPQYQHGHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 486.75, ALogP 7.5, HBA 4, HBD 2, PSA 40.19, QED 0.22
Compound (SMILES): c1ccc(CNCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc1
InChIKey: XMOSBLJPEBOIEB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.61, ALogP 6.05, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N(C)[C@H](CCCCN)C(=O)O)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: GYOYQEPTCVDBLP-FTNGLENOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Bz-Phe-Val-Arg-pNA as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorimetric analysis
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 612.72, ALogP 1.4, HBA 8, HBD 6, PSA 193.73, QED 0.16
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: LRHLULGPZSFCCN-VOTIHEBESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Bz-Phe-Val-Arg-pNA as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by fluorimetric analysis
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 612.73, ALogP 0.1, HBA 8, HBD 9, PSA 221.33, QED 0.08
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant human PKCbeta1 assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4ccccc4O3)O2)cc1I
InChIKey: JACXXNKFZHKOCV-BNUWZPBDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 522.19, ALogP 1.52, HBA 9, HBD 2, PSA 129.08, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1O)O2
InChIKey: PHICKMLQKNWAEO-QYXZXOAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 652.39, ALogP 4.26, HBA 9, HBD 2, PSA 129.08, QED 0.37
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: SBYMVBDCBVXPCA-MRPAQEQASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 375.9 nM (pChEMBL 6.420000076293945)
Descriptors: MW 540.53, ALogP 3.96, HBA 9, HBD 2, PSA 129.08, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](F)[C@@H](COP3(=O)OCc4c(F)c(C(C)(C)C)cc(C(C)(C)C)c4O3)O2)c(=O)[nH]c1=O
InChIKey: HJWOBFOEHNCYBU-MRPAQEQASA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 542.52, ALogP 4.94, HBA 8, HBD 1, PSA 108.85, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1F)O2
InChIKey: TWUKUGLVYRKWCG-FYPOAMBGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE after 30 mins by microplate reader method
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 654.38, ALogP 5.23, HBA 8, HBD 1, PSA 108.85, QED 0.36
Compound (SMILES): CC1CCN2CCc3c([nH]c4ccccc34)C2C1
InChIKey: RAGBGCLEOLTWAD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 240.35, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC1/C(=N/O)CC(c2ccccc2)N(C)C1c1ccccc1
InChIKey: WRZFUOOSXMQGBT-LVZFUZTISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from chimeric human alpha7-5-HT3A receptor expressed in HEK293 cells after 2 hrs by scintillation counter analysis
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.4, ALogP 4.27, HBA 3, HBD 1, PSA 35.83, QED 0.66
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1
InChIKey: LRBGIBKMTXKBEG-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 429.62, ALogP 2.2, HBA 7, HBD 1, PSA 51.71, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nccn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: AMILULTTYUWGOV-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 412.56, ALogP 1.26, HBA 7, HBD 1, PSA 56.64, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: SLEYJVVDOYZMHK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 414.54, ALogP 0.05, HBA 9, HBD 1, PSA 82.42, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3nnnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: VRTJIZXTIAZUOX-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 413.55, ALogP 1.11, HBA 8, HBD 1, PSA 79.18, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3nnnn3C3CCCCC3)CC2)CN1)N1CCSC1
InChIKey: BDHDPZBZVBHTFL-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 420.59, ALogP 0.56, HBA 9, HBD 1, PSA 82.42, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccnn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: PFBJWLLYVUAYDY-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 412.56, ALogP 1.26, HBA 7, HBD 1, PSA 56.64, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: MKTWYHLBVMOVKA-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 480.56, ALogP 2.28, HBA 7, HBD 1, PSA 56.64, QED 0.72
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3cc(C(F)(F)F)nn3-c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: CYNIHEXFNGMKLP-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.57, ALogP 3.33, HBA 6, HBD 1, PSA 53.4, QED 0.73
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(F)cc2)n1
InChIKey: PKKLUHOOKXHOLO-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1
InChIKey: IUBVFVIHMGDKMU-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2F)n1
InChIKey: BNLCXVRYPIGTBM-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(Cl)cc2)n1
InChIKey: MLPXYKUETNTPKP-PMACEKPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 461.04, ALogP 2.22, HBA 7, HBD 1, PSA 56.64, QED 0.75
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(C#N)cc2)n1
InChIKey: AVIMZQODWSMXOY-SFTDATJTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.6, ALogP 1.44, HBA 8, HBD 1, PSA 80.43, QED 0.75
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIKey: GZGLZFSLPIMAQV-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) substrate incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cnccc13)C2=O
InChIKey: GZVLKFFYCJUAPT-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) substrate incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ccncc13)C2=O
InChIKey: LBKHGMSDKVXRDB-JMIUGGIZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) substrate incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3cccnc13)C2=O
InChIKey: SNFXRDPAATZIPK-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using FL-Peptide 1 (5-FAM-AKRRRLSSLRA-COOH) substrate incubated for 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccn2)n1
InChIKey: MKJRNYHUGVCOAT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccncc2)n1
InChIKey: IJDHFVAKOANXKP-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccnc2)n1
InChIKey: UXAIVDRJTIGEDL-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccc(C#N)cn2)n1
InChIKey: BHIUICRGVPSMPQ-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.59, ALogP 0.83, HBA 9, HBD 1, PSA 93.32, QED 0.73
Compound (SMILES): Cc1cc(N2CCN([C@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-UXHICEINSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@H]3CN[C@@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-WOJBJXKFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 by electrophoretic mobility shift assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(Cl)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RIZIKUPKARHIHW-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.353 nM (pChEMBL 9.449999809265137)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(Cl)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MTTMESFCDRUDDX-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.583 nM (pChEMBL 9.229999542236328)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(Cl)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: REALJRMCVZWNGR-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.403 nM (pChEMBL 9.390000343322754)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5c(Cl)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LRXLQBUTYGJFFA-BGPJRJNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.235 nM (pChEMBL 9.630000114440918)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: YQXGFXQVFDBNAW-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.143 nM (pChEMBL 9.850000381469727)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: WNXYQJTYRFWWBW-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: VAIXRGBIBJDQOR-AKEJJZJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.255 nM (pChEMBL 9.59000015258789)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62
Compound (SMILES): CN1CC[C@]23Cc4nc5c(F)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RVKSOBLJSXCXOU-BGPJRJNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 0.146 nM (pChEMBL 9.84000015258789)
Descriptors: MW 390.46, ALogP 3.11, HBA 4, HBD 2, PSA 56.59, QED 0.62