lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@]1(Cc2cccc(F)c2)N=Cc2cnc3c(-c4ccc(C(F)(F)F)cc4)cnn3c21
InChIKey: PIRFXIHEGRCRCW-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as increase in cellular cAMP production by HTRF method
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 468.41, ALogP 4.6, HBA 6, HBD 0, PSA 68.85, QED 0.32
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)n2)C1
InChIKey: PCWWILBQNYWVFM-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 235.34, ALogP 1.09, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC(C)C)c2)C1
InChIKey: BVMYJSFGALTWOF-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 3162 nM (pChEMBL 5.5)
Descriptors: MW 234.35, ALogP 1.7, HBA 4, HBD 2, PSA 40.19, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: ANPGGCNBNSJETG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 489.46, ALogP 5.74, HBA 6, HBD 3, PSA 108.48, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1Nc1ncccc1-c1ncnc2[nH]cnc12
InChIKey: UHZCQUJTKLRWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Activation of of wild type B-raf in human SK-MEL-2 cells assessed as increase in ERK1/2 phosphorylation incubated for 90 mins by Western blotting method
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 464.53, ALogP 4.79, HBA 7, HBD 3, PSA 111.72, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3[nH]cnc23)c1F)c1ccoc1
InChIKey: ACIXGVIVJZJKNT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Cell Activity Inhibition Assay: To check the B-Raf cell activity inhibitory capability of the compounds of the present invention, the following experiments were conducted in A375P cell line (ATCC). The A375P cell line (ATCC) was derived from a patient with human melanoma, and had V600E mutant of B-Raf gene. A375 cell was maintained in DMEM supplemented with 10% fetal bovine serum, glutamine (2 mM), penicillin (100 U/mL), and streptomycin (100 ug/mL). The cell was maintained at 37° C., and in 5% CO2 and 100% humidity. To conduct the growth inhibition test, the cell was plated by using a white 384-well microplate, with 1000 cells/20 Î¼l plated per 1 well. After 24 hours, 5 ul of 5x stock solution of drug was added. All the drugs were initially prepared with 200x stock solution in DMSO, and the final concentration of DMSO was 0.5%. The cell was incubated at 37° C. for 72 hours. For MTT assay, 'CellTiter 96 (R) Non-Radioactive Cell Proliferation Assay (G4100)â¿¿ kit by Promega Corp. was used.
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.43, ALogP 3.83, HBA 8, HBD 3, PSA 138.69, QED 0.34
Compound (SMILES): [O-][S+](c1ccccc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: LRJPVCBOKXCHNS-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6712 nM (pChEMBL 5.170000076293945)
Descriptors: MW 345.42, ALogP 4.77, HBA 3, HBD 1, PSA 56.18, QED 0.54
Compound (SMILES): COc1ccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)cc1
InChIKey: NMOFMDVMKMFXQX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): COc1cccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)c1
InChIKey: XZLCFJMEOHNYQU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 7315 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): COc1ccccc1[S+]([O-])c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: IQZIVGDAZLAQRM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.45, ALogP 4.78, HBA 4, HBD 1, PSA 65.41, QED 0.52
Compound (SMILES): [O-][S+](c1ccc(Cl)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: XPLPNRDVLWYSKN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 8947 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1cccc(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: CWIAPSOWZXUSHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 4797 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1ccccc1Cl)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: FISNQDXJICEUHH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 4487 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.87, ALogP 5.43, HBA 3, HBD 1, PSA 56.18, QED 0.48
Compound (SMILES): [O-][S+](c1ccc(F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: JOHSRMVJHDHTDQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 5549 nM (pChEMBL 5.260000228881836)
Descriptors: MW 363.41, ALogP 4.91, HBA 3, HBD 1, PSA 56.18, QED 0.53
Compound (SMILES): [O-][S+](c1cccc(F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: TYZCWWNXNCXHAV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6548 nM (pChEMBL 5.179999828338623)
Descriptors: MW 363.41, ALogP 4.91, HBA 3, HBD 1, PSA 56.18, QED 0.53
Compound (SMILES): [O-][S+](c1ccc(OC(F)(F)F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: BNLVGBADEUVSQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 7427 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1cccc(OC(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: QHNJKNAPTFHGOR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 5812 nM (pChEMBL 5.239999771118164)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1ccccc1OC(F)(F)F)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: SOLYYIROZSLVQK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.42, ALogP 5.67, HBA 4, HBD 1, PSA 65.41, QED 0.42
Compound (SMILES): [O-][S+](c1ccc(C(F)(F)F)cc1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: QEFKDTKXOPFLDU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6189 nM (pChEMBL 5.210000038146973)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): [O-][S+](c1cccc(C(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: FJWHHVPFHLETMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6674 nM (pChEMBL 5.179999828338623)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): [O-][S+](c1ccccc1C(F)(F)F)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: KQGICBXGZDTONC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 5076 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.42, ALogP 5.79, HBA 3, HBD 1, PSA 56.18, QED 0.43
Compound (SMILES): N#Cc1cccc([S+]([O-])c2c(O)c(-c3cccnc3)cc3ccccc23)c1
InChIKey: BGDFOIZIRAANPW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.43, ALogP 4.65, HBA 4, HBD 1, PSA 79.97, QED 0.53
Compound (SMILES): [O-][S+](c1ccc(Cl)c(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: RETMFBLVLUQPQI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.31, ALogP 6.08, HBA 3, HBD 1, PSA 56.18, QED 0.41
Compound (SMILES): [O-][S+](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: ZNYRHDNROGUUFD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 9346 nM (pChEMBL 5.03000020980835)
Descriptors: MW 481.42, ALogP 6.81, HBA 3, HBD 1, PSA 56.18, QED 0.26
Compound (SMILES): [O-][S+](c1cc(Cl)cc(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: UXSZYTPHCJCTQM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 4717 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.31, ALogP 6.08, HBA 3, HBD 1, PSA 56.18, QED 0.41
Compound (SMILES): [O-][S+](c1ccc(F)c(Cl)c1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: DGIWZMFJDCOOAM-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6534 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.86, ALogP 5.57, HBA 3, HBD 1, PSA 56.18, QED 0.46
Compound (SMILES): [O-][S+](c1cccs1)c1c(O)c(-c2cccnc2)cc2ccccc12
InChIKey: DVLCPQBZOXEWCB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [3H]-11-deoxycorticosterone as substrate after 1 hr by HPLC analysis
Measurement: IC50 = 6164 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.45, ALogP 4.84, HBA 4, HBD 1, PSA 56.18, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: GWGRBNDXZUZCBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat brain by competition binding assay
Measurement: Ki = 530.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 458.58, ALogP 6.17, HBA 4, HBD 0, PSA 26.63, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1
InChIKey: UXMMCAXDMKCFRK-UNJYKCMZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 223.6 nM (pChEMBL 6.650000095367432)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N[C@H](COc1cccc(/C=C/C(=O)NO)c1)Cc1c[nH]c2ccccc12
InChIKey: VSRRZSNVPQPAFD-ARKBFRDHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 440.3 nM (pChEMBL 6.360000133514404)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): CC(C)(NC(=O)c1nn(C(C)(C)C)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: QTMSLDWWPPFWAP-UKRRQHHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.47, ALogP 3.96, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)n1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2
InChIKey: IZJDOVSLNZNNNM-UKRRQHHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 323.44, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC(C)(C)Cn1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2
InChIKey: RMUMGAJFWHELKP-GDBMZVCRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.49, ALogP 4.25, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CC(C)(NC(=O)c1nn(CC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: LFSHTMJLNHYWDS-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.5, ALogP 3.63, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CC(C)(NC(=O)c1nn(CCC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: MDWRKLOCQKYAQI-IEBWSBKVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.53, ALogP 4.02, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: PNFLZQSSTUBFBH-SJLPKXTDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 394.52, ALogP 2.54, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: ZDRAZCDBPCODBH-VQIMIIECSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 389.47, ALogP 4.4, HBA 3, HBD 1, PSA 46.92, QED 0.7
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: HZJISAONKFNAPO-CZUORRHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 393.44, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: NAJIDZWKSGADSE-CZUORRHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 426.35, ALogP 5.5, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: BMCDDPYVIMQDFQ-GDBMZVCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.45, ALogP 3.59, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: LKRBRULKSWMJDK-RHSMWYFYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.45, ALogP 3.59, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: MPLRNAYZKDYUTL-CZUORRHYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.42, ALogP 4.23, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccncc1
InChIKey: DLUGZFRIOQAQEH-IUODEOHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1
InChIKey: BKROMADERDAIKE-IUODEOHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccn1
InChIKey: UZYLLYOBIXOBQF-TZMCWYRMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QZYTVFOJAQEKOY-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.37, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QQXDNTXCWOQARA-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 349.36, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: NORCYAGQZVMECV-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: RAMHCAPSUIGEGV-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.35, ALogP 2.06, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QYJMHBYZTCLNAE-ZYHUDNBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 359.38, ALogP 2.45, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): O=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: PBMFBAGKYCXWOV-DGCLKSJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.4, ALogP 2.85, HBA 4, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: XBBRBQCGGXLGGN-DDUZABMNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.41, ALogP 3.27, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: XBBRBQCGGXLGGN-SIIHOXLZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.41, ALogP 3.27, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: HAEXUVKAIDVGKX-ZWNOBZJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.38, ALogP 2.72, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: BIMFLDLUJSAALT-TZMCWYRMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.4, ALogP 2.97, HBA 4, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: NJIMMCJWYQAPMV-UKRRQHHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.47, ALogP 2.65, HBA 5, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: OADZFRLWRRTMDX-HTERXRQYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.5, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: QZYTVFOJAQEKOY-ONGXEEELSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.37, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: NORCYAGQZVMECV-ONGXEEELSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: RAMHCAPSUIGEGV-ONGXEEELSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.35, ALogP 2.06, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: HAEXUVKAIDVGKX-GWCFXTLKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.38, ALogP 2.72, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: BIMFLDLUJSAALT-JSGCOSHPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.4, ALogP 2.97, HBA 4, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21
InChIKey: JQYHRKRHFMYNNN-DGCLKSJQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.38, ALogP 2.03, HBA 4, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: LPNSPHDENZJFTM-GHMZBOCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21
InChIKey: JEGXGCQYSXFNSN-ZWNOBZJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21
InChIKey: XSKXHXDVPDTNLO-ZWNOBZJWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cc(F)ccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: LOPPWNUZPHTWQM-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2c(F)cccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QZVOCKMIPFYYSZ-NXEZZACHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C[C@H]1C[C@@H]21
InChIKey: HMLORMULXIVAOQ-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.27, ALogP 3.34, HBA 4, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: PUDMSDVHALBQJY-GHMZBOCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.37, ALogP 1.43, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21
InChIKey: YXFPVINSZDYPCU-ZYHUDNBSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 1.43, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: SJEPMOZSFYWLKA-NXEZZACHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21
InChIKey: RAWXPASUOIJZQB-NXEZZACHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: HBCBZGQRHKFODN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at GAL4-tagged PPARdelta (unknown origin)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.51, ALogP 5.67, HBA 5, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C)CC1
InChIKey: LYWYGIOUJQXFNS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 391.44, ALogP 4.84, HBA 4, HBD 1, PSA 49.74, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1C1CCN(C2COC2)C1
InChIKey: GEXWJSDYWQNHLQ-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) by RT-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.44, ALogP 3.33, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: MZUKCHWHYOQJRJ-IGOJGBNBSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) by RT-FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.46, ALogP 4.07, HBA 5, HBD 1, PSA 58.97, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c3cn[nH]c23)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: HTNKTPXNQZIMGF-HWWDLCQESA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.47, ALogP 2.03, HBA 7, HBD 2, PSA 97.88, QED 0.72
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)Nc3ccc(OCCO)c(C(F)(F)F)c3)c(F)c2F)c[nH]c1=O
InChIKey: DBAIOFPQXZMYCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase in TT cells by TRET Kinase cell-based mechanistic assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 512.43, ALogP 4.29, HBA 5, HBD 3, PSA 100.65, QED 0.37
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(F)c2)c[nH]c1=O
InChIKey: UHEIXBWQHRWKCW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase in TT cells by TRET Kinase cell-based mechanistic assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.28, ALogP 5.07, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1
InChIKey: IDXKJSSOUXWLDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase in TT cells by TRET Kinase cell-based mechanistic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.42, ALogP 4.59, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c([C@@H]2CCCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: OLEJSHATGSJSDW-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 457.93, ALogP 3.93, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ULTJBQSQKZDTRU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 443.9, ALogP 3.62, HBA 8, HBD 1, PSA 113.72, QED 0.51
Compound (SMILES): Cn1cnc2c(N3CCC[C@H]3c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)nc(N)nc21
InChIKey: HUIJSDZQXOAFHD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.94, ALogP 3.64, HBA 9, HBD 1, PSA 107.75, QED 0.43
Compound (SMILES): COc1cccc2nc([C@@H]3CCCN3c3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12
InChIKey: HOEZUNAENQTVCL-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 2.98, HBA 9, HBD 1, PSA 122.95, QED 0.51
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIKey: ZFWDHORKWLHUCN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.89, ALogP 3.02, HBA 9, HBD 1, PSA 126.61, QED 0.51
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1N1CCOCC1
InChIKey: DZGDXPLNVGCLRY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.91, ALogP 1.6, HBA 10, HBD 1, PSA 126.19, QED 0.63
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1C1CCOCC1
InChIKey: FLFZHQMLWZBDQQ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.92, ALogP 2.99, HBA 9, HBD 1, PSA 122.95, QED 0.64
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: KZIZZCKBPCTRHP-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.45, ALogP 3.99, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cc(F)cc(F)c2c(=O)n1-c1ccccc1
InChIKey: QSTJCHDTWRTJKK-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.43, ALogP 3.25, HBA 8, HBD 1, PSA 113.72, QED 0.51
Compound (SMILES): N#Cc1cnc(N)nc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: CSGGPIPURRZCBO-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.45, ALogP 3.99, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: KFCQMKWOIQOLMX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 461.94, ALogP 3.53, HBA 9, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CO[C@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: ORCYHNDWPXEHBN-KXBFYZLASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.92, ALogP 3.25, HBA 9, HBD 1, PSA 122.95, QED 0.48
Compound (SMILES): CCNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1
InChIKey: XPWVBCAWYZGUPL-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 404.43, ALogP 1.78, HBA 10, HBD 3, PSA 140.8, QED 0.43
Compound (SMILES): CNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1
InChIKey: SCTRERISNHFYGN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 390.41, ALogP 1.39, HBA 10, HBD 3, PSA 140.8, QED 0.44
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIKey: RNKISESIRDOYOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIKey: IKBMUGXVSJZWGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1
InChIKey: FFVGXKOYLBDORF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.99, ALogP 4.03, HBA 8, HBD 3, PSA 153.88, QED 0.34
Compound (SMILES): NCCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc2[nH]ncc12
InChIKey: YRZXTWXYARRXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.38, ALogP 3.86, HBA 7, HBD 3, PSA 135.88, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(O[C@H]3CC[C@H](O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIKey: IKBMUGXVSJZWGW-QAQDUYKDSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(O[C@H]4CC[C@H](O)CC4)c4c(C)n[nH]c4n3)cc2)c1
InChIKey: GOUCQWQHNARDQT-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 527.58, ALogP 3.96, HBA 8, HBD 3, PSA 139.32, QED 0.33
Compound (SMILES): COc1nc(-c2ccc(NS(=O)(=O)c3cc(C)ccc3F)cc2)nc2[nH]ncc12
InChIKey: FZDJPIKBPRASNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.43, ALogP 3.28, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4cn[nH]c4n3)cc2)c1
InChIKey: BLKGECPROMXKRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.47, ALogP 4.15, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OCC4CNCCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: UAVUYSNDFXWICV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 498.54, ALogP 2.64, HBA 8, HBD 3, PSA 131.12, QED 0.35
Compound (SMILES): CC(C)COc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc2[nH]nc(N)c12
InChIKey: PYOKJJPUDBVGDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 507.4, ALogP 4.74, HBA 7, HBD 3, PSA 135.88, QED 0.33
Compound (SMILES): COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4c(N)n[nH]c4n3)cc2)c1
InChIKey: SVDUDQKKYRGDCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellular activity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.51, ALogP 3.16, HBA 8, HBD 3, PSA 159.67, QED 0.39