lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(Oc3ccc(N/C=C4\C(=O)NC(=O)N(c5ccc(C)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: ZKQIRZBNHQBAND-YYADALCUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) using poly (Glu, Tyr) 4:1 after 30 mins by HTRF assay
Measurement: IC50 = 652.5 nM (pChEMBL 6.179999828338623)
Descriptors: MW 639.68, ALogP 5.93, HBA 9, HBD 2, PSA 122.33, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1NC(C)=O
InChIKey: PKRFQEZVEWMYDS-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Sachsen/6/02(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 325.41, ALogP 1.43, HBA 4, HBD 4, PSA 111.51, QED 0.42
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: ZJEQGJQQTHSFFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.9, ALogP 4.25, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): COc1ccc(-n2c(-c3ccc(Cl)cc3)nn(C(=O)Nc3ccc(C)cc3)c2=O)cc1
InChIKey: BXDBXZJXBLYBJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 434.88, ALogP 4.75, HBA 6, HBD 1, PSA 78.15, QED 0.5
Compound (SMILES): COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(C)cc2)cc1
InChIKey: CITYMLNAFHCPNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.49, ALogP 3.91, HBA 6, HBD 1, PSA 78.15, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(-c3ccc(C)cc3)nn(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: CHYSWBCIWZVCOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 404.51, ALogP 4.27, HBA 5, HBD 1, PSA 68.92, QED 0.71
Compound (SMILES): COc1ccc(-c2nn(C(=O)NC3CCCCC3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIKey: WEVOFRYSYXJTPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 426.9, ALogP 4.25, HBA 6, HBD 1, PSA 78.15, QED 0.68
Compound (SMILES): COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
InChIKey: JROFGZPOBKIAEW-HAQNSBGRSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.45, ALogP 3.22, HBA 7, HBD 3, PSA 131.42, QED 0.47
Compound (SMILES): CC/C(=C1\c2ccccc2OCc2cccc(OC)c21)c1cccc(NS(C)(=O)=O)c1
InChIKey: PHIKAOOZNGLKDI-QQTULTPQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]-methyltrienolone from human progesterone receptor expressed in HEK293 cells
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 435.55, ALogP 5.33, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): CC/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: UFZZMZCIWOEUKP-HIXSDJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.967 nM (pChEMBL 9.020000457763672)
Descriptors: MW 405.52, ALogP 5.32, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): C/C(=C1/c2ccccc2COc2ccccc21)c1cccc(NS(C)(=O)=O)c1
InChIKey: LGTLOCBNEXITRB-XQNSMLJCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 0.342 nM (pChEMBL 9.470000267028809)
Descriptors: MW 391.49, ALogP 4.93, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cccc(C=C2c3ccccc3CCc3ccccc32)c1
InChIKey: WLMLZKXAEFRSCP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells
Measurement: Ki = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 375.49, ALogP 4.75, HBA 2, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)cc2)[nH]1)C(C)C
InChIKey: JQAPVYUJGNPKDM-OXTACIITSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 823.03, ALogP 7.93, HBA 9, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C(=O)OC(C)(C)C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: VIEYATVGDANFPT-GRZCADDISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 14.47 nM (pChEMBL 7.840000152587891)
Descriptors: MW 975.22, ALogP 6.6, HBA 12, HBD 3, PSA 211.87, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCNCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: QJPGPWKEDSKYEI-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 875.1, ALogP 4.95, HBA 11, HBD 4, PSA 194.36, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HOJVSBFCOGVKKL-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 903.16, ALogP 5.69, HBA 11, HBD 3, PSA 185.57, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC3CC3)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LXLBEFCZPYQOGT-JKHTYAJZSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 929.19, ALogP 6.08, HBA 11, HBD 3, PSA 185.57, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: JSDRGYGJHPXCRG-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 933.18, ALogP 5.31, HBA 12, HBD 3, PSA 194.8, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCOC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RHOINRMKFHAUBR-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 987.15, ALogP 6.2, HBA 12, HBD 3, PSA 194.8, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCS(C)(=O)=O)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: HNPVDMKKTBSQIX-PRCZGDHOSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 981.25, ALogP 4.71, HBA 13, HBD 3, PSA 219.71, QED 0.25
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CC(F)(F)F)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: FLKZVXPHHVWBHT-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 957.13, ALogP 6.23, HBA 11, HBD 3, PSA 185.57, QED 0.23
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(CCF)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DFWKWHMBSYPUBX-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 921.15, ALogP 5.64, HBA 11, HBD 3, PSA 185.57, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: RAXDAUAQGPMNGN-HEHSXRTMSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 876.09, ALogP 5.38, HBA 11, HBD 3, PSA 191.56, QED 0.27
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: WMCGMZIYWBASPZ-UISMADQWSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 903.16, ALogP 5.73, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCNC1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: CACPLCPGCAXTSF-UTEJEFIYSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 939.14, ALogP 5.98, HBA 11, HBD 4, PSA 194.36, QED 0.14
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: LDQLVMJOLFWNSH-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 907.12, ALogP 5.25, HBA 11, HBD 3, PSA 185.57, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CC(F)(F)C1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: ZXNOXPQYTKIPIH-GCFYMPQISA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 925.11, ALogP 5.54, HBA 11, HBD 3, PSA 185.57, QED 0.18
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCOCC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: PLXZPANQGYHHNJ-ZJYDXQDKSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 919.15, ALogP 4.92, HBA 12, HBD 3, PSA 194.8, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OCCCN1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: DGBKIENLAAGAIB-GMEWQFOQSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 932.2, ALogP 4.84, HBA 12, HBD 3, PSA 188.81, QED 0.19
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)O[C@@H]1C[C@H]1CCCCCc1c(nc3ccccc3c1OC1CCN(C)CC1)O2)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: BQXGLEULMMMZCS-UEFLQECUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 889.13, ALogP 5.3, HBA 11, HBD 3, PSA 185.57, QED 0.28
Compound (SMILES): CCc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncccn1
InChIKey: OBULGMCFXOTNNK-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.5, ALogP 4.28, HBA 7, HBD 1, PSA 113.56, QED 0.38
Compound (SMILES): Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1
InChIKey: WIXBBMPTIJGHCZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 276.79, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)Nc1cccnc1
InChIKey: WEBCASPSGDNATE-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 229.31, ALogP 2.89, HBA 2, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1cccc(Cl)c1
InChIKey: DDMUCNBBNKTNCX-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIKey: GRYROFYHQBVWKJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 297.21, ALogP 4.8, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: XHTDRWXFACLUDB-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 290.82, ALogP 4.77, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): S=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIKey: IJBUPJRCSDUQAR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.65, ALogP 5.46, HBA 1, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1NC(=S)Nc1cccc(Cl)c1
InChIKey: YCLXIEZQESAKDJ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.24, ALogP 5.11, HBA 1, HBD 2, PSA 24.06, QED 0.75
Compound (SMILES): Cc1cccc(NC(=S)Nc2cccc(Cl)c2)c1
InChIKey: WVWXOKAUCLDRJM-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.79, ALogP 4.46, HBA 1, HBD 2, PSA 24.06, QED 0.79
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: RLMHLVYKLURACD-CHRYWTOVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of LPI-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 567.77, ALogP 4.75, HBA 6, HBD 5, PSA 115.17, QED 0.25
Compound (SMILES): COC(C)(C)/C=C/C[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@@]12C
InChIKey: TXDUYXUPRRYHRW-MYFCUFBASA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Inverse agonist activity at human GPR18 expressed in CHO cells assessed as inhibition of 7.5 uM THC-mediated beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 435.65, ALogP 6.55, HBA 2, HBD 2, PSA 45.25, QED 0.54
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccc2c2c1CCC2
InChIKey: QZQRIGWYXBUFCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.43, ALogP 5.57, HBA 5, HBD 0, PSA 45.92, QED 0.32
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c2c1CCC2
InChIKey: ZSGILMZTUPSIMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 436.53, ALogP 4.4, HBA 5, HBD 0, PSA 45.92, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1C
InChIKey: PKHOTCSAGOWXKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 446.59, ALogP 4.88, HBA 5, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c2c1CCC2
InChIKey: FZTYANZMZQPQFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 173.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.53, ALogP 5.28, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: ZOEBHIRPMYPPES-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPA from dopamine D3 receptor in Sprague-Dawley rat olfactory tubercle homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 178.3 nM (pChEMBL 6.75)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)c1
InChIKey: NMQKRYPGVXDPAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 895.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c5c(c(=O)oc4c3)CCC5)CC2)cc1
InChIKey: RSKSIJANDNDTDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.56, ALogP 4.27, HBA 6, HBD 0, PSA 55.15, QED 0.38
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccccn4)CC3)ccc2c2c1CCC2
InChIKey: HRSLETLKOLSZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1398.7 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 3.66, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4nsc5ccccc45)CC3)ccc2c2c1CCC2
InChIKey: VOWFVFMTAXQBOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 653.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 475.61, ALogP 4.87, HBA 7, HBD 0, PSA 58.81, QED 0.28
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4nc5ccccc5o4)CC3)ccc2c2c1CCC2
InChIKey: NYINJNOBWMFKOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 458.56, ALogP 5.46, HBA 6, HBD 0, PSA 68.71, QED 0.27
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4nc5ccccc5s4)CC3)ccc2c2c1CCC2
InChIKey: YPIWQEMZFVLSTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1865.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 474.63, ALogP 5.93, HBA 6, HBD 0, PSA 55.57, QED 0.25
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ONMWMTXOTQHHNU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPA from dopamine D3 receptor in Sprague-Dawley rat olfactory tubercle homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 110.2 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.55, ALogP 5.6, HBA 6, HBD 0, PSA 68.71, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: AXPPNSATKDSNOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 618.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.54, ALogP 3.88, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2C)CCC4)CC1
InChIKey: ZVPMUVBZNJUIPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 462.59, ALogP 4.58, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2Cl)CCC4)CC1
InChIKey: XBFCRQWMGGWLSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 483.01, ALogP 4.92, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cc3oc(=O)c4c(c3cc2Cl)CCC4)CC1
InChIKey: KRYXISNTLLSZEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 483.01, ALogP 4.92, HBA 6, HBD 0, PSA 55.15, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCCC4)CC1
InChIKey: GZPVISPQPKDZAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 1031.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.59, ALogP 4.66, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: IYWYFYIMWVPDMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Receptor Binding Assay: (1) The prepared membrane was first applied with appropriate amount of homogenized liquid, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of homogenized liquid was added to give 50 ml of membrane suspension, which was reserved for future use.(2) 100 uL of membrane preparation and 100 uL of buffer were added into each reaction tube.(3) 100 uL of homogenized liquid was added into the total binding tube (TB), 100 uL of mianserin (final concentration 10-5 M) was added into the non-specific binding tube (NB), and 100 uL of the test compound (final concentration 10-5 M) was added into the specific binding tube (SB) for each compound.(4) 10 uL of radioactive ligand [3H]-mesulergine was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample).(5) Each of the reaction tubes was incubated at 37 degree.
Measurement: IC50 = 1156.3 nM (pChEMBL 5.940000057220459)
Descriptors: MW 462.52, ALogP 5.21, HBA 6, HBD 0, PSA 68.71, QED 0.29
Compound (SMILES): O=c1oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: PNLVYHWJSAGVDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.58, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): Cc1c(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc2c3c(c(=O)oc12)CCC3
InChIKey: MOCKMRLKGXHIFJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPA from dopamine D3 receptor in Sprague-Dawley rat olfactory tubercle homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 490.58, ALogP 5.91, HBA 6, HBD 0, PSA 68.71, QED 0.24
Compound (SMILES): O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2
InChIKey: ZPSMXADKWDNPGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]7-OH-DPA from dopamine D3 receptor in Sprague-Dawley rat olfactory tubercle homogenate after 60 mins by liquid scintillation counting
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc2c2c1CCC2
InChIKey: SNVSEFAOXLDCIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 248.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.99, ALogP 6.25, HBA 6, HBD 0, PSA 68.71, QED 0.22
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2
InChIKey: SHKIUTINPDAYLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 125.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.58, ALogP 5.99, HBA 6, HBD 0, PSA 68.71, QED 0.23
Compound (SMILES): O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12
InChIKey: RJJWSQYVDLSJAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 6.27, HBA 6, HBD 0, PSA 68.71, QED 0.15
Compound (SMILES): O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12
InChIKey: ZZJABWDAKJDMEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.52, ALogP 5.88, HBA 6, HBD 0, PSA 68.71, QED 0.17
Compound (SMILES): O=c1oc2cc(OCCCCN3CCN(c4ccccc4)CC3)ccc2c2c1CCC2
InChIKey: BTQSSFJHNIINST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.54, ALogP 4.26, HBA 5, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): COc1cc(C2c3ccc(O)cc3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIKey: RNFJBEHYBLYYQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by Ellman method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 434.49, ALogP 4.56, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nc(Nc3ccc(S(N)(=O)=O)cc3)nc(N3CCOCC3)n2)c1
InChIKey: HRSSHYIDTWHWST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 441.52, ALogP 2.15, HBA 9, HBD 3, PSA 135.36, QED 0.53
Compound (SMILES): Nc1nc(N)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: OFNKDAXHWKEIEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 281.3, ALogP -0.57, HBA 8, HBD 4, PSA 162.9, QED 0.58
Compound (SMILES): CC(C)(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)(C)C)n1
InChIKey: UDCQLEBCQGHERP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 393.52, ALogP 2.68, HBA 8, HBD 4, PSA 134.92, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCO)n1
InChIKey: BVBTVNPNAGVPBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 397.46, ALogP -0.88, HBA 10, HBD 4, PSA 157.8, QED 0.42
Compound (SMILES): NCCCNc1nc(NCCCN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HJIJLILNIAUPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 395.49, ALogP -0.22, HBA 10, HBD 6, PSA 186.96, QED 0.28
Compound (SMILES): Nc1cccnc1Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FOQMMQGYNDRZCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 264.31, ALogP 1.05, HBA 5, HBD 3, PSA 111.1, QED 0.77
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)nc(N)n1
InChIKey: VJCAKQCWQIXXDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 280.31, ALogP 0.03, HBA 7, HBD 4, PSA 150.01, QED 0.62
Compound (SMILES): COc1ccc(Nc2ccc(S(N)(=O)=O)cc2)nn1
InChIKey: CCOUVDYQQUMJSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 280.31, ALogP 0.88, HBA 6, HBD 2, PSA 107.2, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIKey: VGEOKMJZNOMHTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 376.83, ALogP 2.66, HBA 7, HBD 3, PSA 122.89, QED 0.62
Compound (SMILES): Cc1cccc(Nc2nc(Cl)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIKey: VBOVAJFRUPXPBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.86, ALogP 2.97, HBA 7, HBD 3, PSA 122.89, QED 0.61
Compound (SMILES): CN(CCO)c1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QGLYZVPVNSVRDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 358.81, ALogP 0.34, HBA 8, HBD 3, PSA 134.33, QED 0.67
Compound (SMILES): NCCCNc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XUGKABKKOCZJFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 357.83, ALogP 0.68, HBA 8, HBD 4, PSA 148.91, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIKey: KUYCBWOAHOSSKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 429.26, ALogP 3.45, HBA 7, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XMBZNEJEGQVVAS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.02, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: SDMQFEDKMSBZEA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.02, ALogP 4.04, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: UNNBPRPBPZDZLA-DGGGUHOJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.02, ALogP 3.15, HBA 4, HBD 3, PSA 95.5, QED 0.61
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: OQNBRAPNPVTKFV-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 483.03, ALogP 3.49, HBA 4, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: JEMYWOKXSQSBLH-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.05, ALogP 2.89, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC(C)(C)CC(=O)N[C@H]1C2CC3CC1C[C@](S(C)(=O)=O)(C3)C2
InChIKey: SMINQQLTXMEOEU-MIQLICHCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 517.11, ALogP 3.2, HBA 5, HBD 2, PSA 109.41, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)NC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: WZNOZPSOUUCVKT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 437.01, ALogP 3.79, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F
InChIKey: VYIUDIHCXDTGAE-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 486.01, ALogP 2.72, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: IRHKQJRBRIKOTP-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 502.46, ALogP 3.24, HBA 4, HBD 3, PSA 118.36, QED 0.53
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VWTWXGSICXGNPH-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(F)c1F
InChIKey: SPQKFENJXZRGIN-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: DASGBTSAQAZBRC-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cccc1F
InChIKey: FXACOQMPDLIHTI-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: JYKQBZDWGIURLW-JPWRKOPWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.55, ALogP 2.21, HBA 4, HBD 3, PSA 118.36, QED 0.57
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIKey: PLNOECTVIUPNEM-ZEJPDYNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.54, ALogP 2.35, HBA 4, HBD 3, PSA 118.36, QED 0.55
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: QQUPERGZEZPXTI-TXBRZDKCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using cortisone as substrate after 2 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.02, ALogP 2.58, HBA 4, HBD 3, PSA 118.36, QED 0.57