lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1
InChIKey: LXADAVBNVFYEBW-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome-mediated IL-1beta release in LPS-primed neonatal C57BL/6 P1-4 mouse microglia treated for 1 hr by ELISA
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ncco3)C[C@H]2CS1
InChIKey: ITDPHYUDGLCWQU-VAHXTSCQSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.38, ALogP 2.99, HBA 6, HBD 1, PSA 73.64, QED 0.9
Compound (SMILES): Cc1coc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: UAFMDFJKXYVYRS-IXBGWNDUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cc1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: APXCHRRPLFZFMP-IXBGWNDUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.41, ALogP 3.3, HBA 6, HBD 1, PSA 73.64, QED 0.88
Compound (SMILES): Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: JYDYMWJEZLKIBS-CXMBCZLWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 364.42, ALogP 2.73, HBA 6, HBD 1, PSA 65.43, QED 0.89
Compound (SMILES): COC[C@H]1C[C@H]2[C@@H](C)SC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: VWZBYKQRKVQAQK-QBTOZTBISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme as it cleaves a non-native peptide. A synthetic substrate that can be cleaved by BACE2 having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay BACE2 activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-KEISEISYEVEFR-C(Oregon green)-KK-OH. The BACE2 enzyme is available from Enzo Life Sciences (Cat #BML-SE550). Compounds are incubated in a 1/2 log dose response curve from a top concentration of 100 uM with BACE2 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE2 is at a final concentration of 2.5 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 uL assay buffer (100 mM Sodium Acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20). Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 uL of 1.5 uM Streptavidin (Pierce, #21125).
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.41, ALogP 2.66, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: OAFBAMRSEZLVDJ-CKMNQQOVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](C)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: HVEVDFRWOQHAPJ-CKMNQQOVSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.43, ALogP 3.68, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): C[C@H]1SC(N)=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cnn(C)c3)C[C@@H]12
InChIKey: AWKVMOUMPQXDPO-NPQNXCPHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.45, ALogP 3.12, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): Cc1coc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1
InChIKey: LKLYLZSFUBTUBW-KDQZPGIASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cc1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)on1
InChIKey: JIAYOIBUKDISBO-IYPIGGPWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.42, ALogP 3.63, HBA 6, HBD 1, PSA 73.64, QED 0.86
Compound (SMILES): Cn1cc([C@H]2C[C@H]3[C@@H](CF)SC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1
InChIKey: ZIBHVERILBHVJF-AAJLLMFJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) assessed as fluorescence polarization by cell free assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.44, ALogP 3.07, HBA 6, HBD 1, PSA 65.43, QED 0.87
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3)oc12
InChIKey: RWKCNXGHHHVDGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 362.38, ALogP 4.64, HBA 5, HBD 0, PSA 57.9, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3F)oc12
InChIKey: VOOIQLGTGQEVNL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(F)c3)oc12
InChIKey: LQGDNWFXAHWZQN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: ZENVSCKOBKOTSJ-RTFSNDOKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.55, ALogP 3.58, HBA 4, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](OC(C)=O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: CTERVLHXMOVKJM-YLXWABNASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 420.59, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.68
Compound (SMILES): CC(C)Sc1nnc2c3ccccc3n(CC(=O)O)c2n1
InChIKey: KSZPGPSZOXPZTA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 302.36, ALogP 2.56, HBA 6, HBD 1, PSA 80.9, QED 0.75
Compound (SMILES): CCCNC(=O)CSc1nnc2c3cc(C)ccc3n(CC(=O)O)c2n1
InChIKey: WTAKWVADHPJMJG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens aldose reductase using D,L-glyceraldehyde as substrate incubated for 1 min measured for 4 mins by spectrophotometry
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 373.44, ALogP 1.99, HBA 7, HBD 2, PSA 110, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(F)cc3)oc12
InChIKey: DBTQQYLAROUPHO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 380.37, ALogP 4.78, HBA 5, HBD 0, PSA 57.9, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3Cl)oc12
InChIKey: PMJMPNKCZAXICI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(Cl)c3)oc12
InChIKey: XNUGGJDCCIQSKY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(Cl)cc3)oc12
InChIKey: XABLPODUNDALCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 396.83, ALogP 5.29, HBA 5, HBD 0, PSA 57.9, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
InChIKey: YSYCPHWLOREMEA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1
InChIKey: KUFABZUNUBSUDC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 392.41, ALogP 4.65, HBA 6, HBD 0, PSA 67.13, QED 0.46
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc1OC
InChIKey: XTSZVIGKMHUMIC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 422.43, ALogP 4.66, HBA 7, HBD 0, PSA 76.36, QED 0.42
Compound (SMILES): COc1cc(-c2cc(=O)c3cc(OC)c4c(OC)ccc(OC)c4c3o2)cc(OC)c1OC
InChIKey: BMZCCFRPPMUBRY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 452.46, ALogP 4.66, HBA 8, HBD 0, PSA 85.59, QED 0.37
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)cc3)oc12
InChIKey: IMQYKQIOGUZSFO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.51, ALogP 6.22, HBA 6, HBD 0, PSA 67.13, QED 0.26
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12
InChIKey: YBTBEMHDHHHNOI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 574.63, ALogP 7.8, HBA 7, HBD 0, PSA 76.36, QED 0.15
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(O)cc3)oc12
InChIKey: BVZTXZGUHKPRHH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccccc3O)oc12
InChIKey: GYUVFRWZBPGSOR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3)oc12
InChIKey: HXJOOLUGRMJHGB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.38, ALogP 4.34, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3F)oc12
InChIKey: WEQFKBQMQGWWGD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(F)c3)oc12
InChIKey: SSIDQDVBCZTSQS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(F)cc3)oc12
InChIKey: TULVIJZXPNFPDU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 396.37, ALogP 4.48, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccccc3Cl)oc12
InChIKey: FXBXEEWGGDGUOZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3cccc(Cl)c3)oc12
InChIKey: RIUIWQAAZHXLDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(O)c(-c3ccc(Cl)cc3)oc12
InChIKey: AXFINLVJAUOKRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.83, ALogP 5, HBA 6, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: GIKGPVHTMMMBLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 497.48, ALogP 3.66, HBA 9, HBD 1, PSA 119.45, QED 0.21
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@H](C)N)c(-c3cccc(F)c3)oc12.Cl
InChIKey: KXSRHQSMQOIIRG-UQKRIMTDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 511.5, ALogP 4.05, HBA 9, HBD 1, PSA 119.45, QED 0.2
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)[C@@H](N)C(C)C)c(-c3cccc(F)c3)oc12.Cl
InChIKey: AQKCORWZEWZNBQ-JIDHJSLPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 539.56, ALogP 4.68, HBA 9, HBD 1, PSA 119.45, QED 0.17
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: JLVSJLHJNBCTTB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 541.53, ALogP 3.68, HBA 10, HBD 1, PSA 128.68, QED 0.16
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: VMOINCFERATRBF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 585.58, ALogP 3.69, HBA 11, HBD 1, PSA 137.91, QED 0.12
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOCCOCCOCCOC(=O)CN)c(-c3cccc(F)c3)oc12.Cl
InChIKey: SNDXIRASOZVVFN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 629.63, ALogP 3.71, HBA 12, HBD 1, PSA 147.14, QED 0.1
Compound (SMILES): CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12
InChIKey: PVKPXFJHPNYMGT-NRAQGITCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 cells assessed as formation of [3H]-cortisol from [3H]-cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 388.55, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-XOJVSUSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Competitive antagonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1074.26
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SQUAUCLQDKENKJ-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 860.76, ALogP 1.99, HBA 6, HBD 10, PSA 252.97, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: NXFNNHLGYYKVIN-DYLMPHRMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 897.82, ALogP 3.18, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: REKSTTUGBVDPCU-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 877.81, ALogP 2.72, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: ODRDYFFVSXKBHT-YGXYGYJOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 833.73, ALogP 1.73, HBA 6, HBD 8, PSA 228.39, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YUXLKQIRJKNUJL-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin-4 receptor transfected in HEK293 cells assessed as inhibition of MTII-induced response after 6 hrs by Schild analysis
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 821.72, ALogP 1.51, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-KFIZHRIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: CFEVUEANPOINQN-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin-3 receptor transfected in HEK293 cells after 6 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1ccc(-c2ccccc2)cc1
InChIKey: OEWJVYHSFOFDFG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 336.48, ALogP 4.95, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2cccnc2)cc1
InChIKey: QSVQIHHLLRVDJT-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.49, ALogP 3.25, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: HSTSNSMFLYSBNP-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.85, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2cccnc2)cc1
InChIKey: NYOGZFMQQAQVDF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.45, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): O=C(CCCCN1CC2(COC2)C1)Nc1ccc(-c2ccccc2)cc1
InChIKey: CISCGIHKGUZFJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2cccnc2)cc1
InChIKey: GTWAGKHZGAJVDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.47, ALogP 3.74, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NCCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: GOEROORNWIUKPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 336.48, ALogP 4.35, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 2.51, HBA 4, HBD 1, PSA 48.47, QED 0.78
Compound (SMILES): CN1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: CGCTYDZLMSSYHK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 351.49, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: XOCRGXOIVXCGAP-SFTDATJTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.77
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ADFFPFYDRNHBIT-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.51, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccn2)cc1
InChIKey: YNCZAYJXNPYUSX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccncc2)cc1
InChIKey: QLAPKEAYHOUXGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.19, HBA 4, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2cccnc2F)cc1
InChIKey: YWJXRPRLPSIVDM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.43, ALogP 3.33, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccc3[nH]ccc3c2)cc1
InChIKey: VQAKCAYUDLVXIB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 4.28, HBA 3, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1ccc(-c2ccccc2)nn1
InChIKey: PGHGBJAQGIJUNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.58, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): O=C(CCCCN1CCOCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: CKLRKKFHZITPIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.52, HBA 4, HBD 2, PSA 70.25, QED 0.77
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: RVSCCPPOAMFEOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCN(CCCCC(=O)Nc2cc(-c3ccccc3)[nH]n2)CC1
InChIKey: NAVDSNYAYFHPSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 2.43, HBA 4, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)nn2)cc1
InChIKey: ATJVXXWAESQOGX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81
Compound (SMILES): c1cc2cc(-c3ccc(N4CCOCC4)nn3)ccc2[nH]1
InChIKey: LHSSCZKSNLGEIL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.33, ALogP 2.46, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): c1ccc(-c2ccc(N3CCOCC3)cc2)cc1
InChIKey: OOQKNFIEEJFVKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.19, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): c1cncc(-c2ccc(N3CCCCC3)cc2)c1
InChIKey: CBOLTCLGNLMYKK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.33, ALogP 3.74, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): c1ccc(-c2ccc(N3CCCCC3)cc2)cc1
InChIKey: INEPOSGVJJFFGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.35, ALogP 4.34, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cccnc3)cc2)CC1
InChIKey: YZYDWURWHLXDLO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 2.5, HBA 3, HBD 0, PSA 19.37, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: KLZGEUFWIONWRF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.36, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccnc2)cc1
InChIKey: CWHHCUGTSVYUTG-IRXDYDNUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.64, HBA 3, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)cc1
InChIKey: HMQISQQBRMQIBQ-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 264.37, ALogP 3.25, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: OOGHGWKBJXQNEJ-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 402.5, ALogP 4.65, HBA 5, HBD 2, PSA 79.08, QED 0.63
Compound (SMILES): CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: MSVRQAUNRZMPBR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 349.39, ALogP 2.8, HBA 6, HBD 3, PSA 119.09, QED 0.65
Compound (SMILES): Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: BYFWRNNQCQLOCH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.37, ALogP 2.32, HBA 6, HBD 3, PSA 119.09, QED 0.68
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-HNNXBMFYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@H](N)CO)cc3)cc12
InChIKey: COLOVWUHIINYEF-OAHLLOKOSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.37, ALogP 1.67, HBA 6, HBD 5, PSA 150.18, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
InChIKey: IQMFACFLFXIYNW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.33, ALogP 3.37, HBA 4, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: DJZZQVKLPVWKGI-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 321.34, ALogP 2.31, HBA 5, HBD 4, PSA 129.95, QED 0.59
Compound (SMILES): CC(C)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: LFSWGUMPBIOTFE-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 377.45, ALogP 3.44, HBA 6, HBD 3, PSA 119.09, QED 0.61
Compound (SMILES): N#Cc1c(N)n(Cc2ccccc2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: RVTAACJVJXEMFR-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 411.47, ALogP 3.83, HBA 6, HBD 3, PSA 119.09, QED 0.45
Compound (SMILES): CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: VISHOEGWJXXUOW-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.45, ALogP 1.87, HBA 7, HBD 3, PSA 139.4, QED 0.57
Compound (SMILES): N#Cc1c[nH]c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: FTYQKBVNGALNLT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.33, ALogP 2.73, HBA 4, HBD 3, PSA 103.93, QED 0.69
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
InChIKey: WCOKYGLNANNIJT-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 334.38, ALogP 3.22, HBA 5, HBD 2, PSA 93.07, QED 0.75
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CNC)cc3)ccc21
InChIKey: FIPDFGXVCDUJQL-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 348.41, ALogP 3.48, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)CN(C)C)cc3)ccc21
InChIKey: PZYJGUKZVZTSBH-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 9830 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.43, ALogP 3.83, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@H]4CCCN4)cc3)ccc21
InChIKey: NRMHBCGGABGTIL-HXUWFJFHSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 70900 nM (pChEMBL 4.150000095367432)
Descriptors: MW 374.44, ALogP 4.02, HBA 5, HBD 2, PSA 79.08, QED 0.71
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: GGUGJHPIPBJMFH-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.47, ALogP 4.04, HBA 5, HBD 1, PSA 70.29, QED 0.72
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCN4)cc3)ccc21
InChIKey: NEVWOSYUONZQPN-IBGZPJMESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human A549 cells assessed as decrease in lactate secretion after 4 hrs
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 360.42, ALogP 3.63, HBA 5, HBD 2, PSA 79.08, QED 0.73
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ccc21
InChIKey: YCZZKUIQFVKSGK-NRFANRHFSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 388.47, ALogP 4.41, HBA 5, HBD 2, PSA 79.08, QED 0.68
Compound (SMILES): CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCC(=O)N4)cc3)ccc21
InChIKey: UUCVHXXJITYQAQ-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 402.45, ALogP 3.57, HBA 5, HBD 1, PSA 87.36, QED 0.71
Compound (SMILES): CNC(=O)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: AZGKYEZKYHOKCB-FQEVSTJZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.47, ALogP 2.74, HBA 6, HBD 3, PSA 108.18, QED 0.57
Compound (SMILES): CN(C)CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21
InChIKey: PCYHYEFBTFIIEK-QFIPXVFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 417.51, ALogP 3.56, HBA 6, HBD 2, PSA 82.32, QED 0.61
Compound (SMILES): N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: OIUUHNYUJDUUHX-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 444.54, ALogP 4.42, HBA 6, HBD 2, PSA 88.31, QED 0.59
Compound (SMILES): N#Cc1cn(-c2ccccc2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12
InChIKey: YRJNEDUGTKEQSO-DEOSSOPVSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.49, ALogP 4.98, HBA 5, HBD 2, PSA 79.08, QED 0.48