lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2CCN(C)CC2)ccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1
InChIKey: CAIAMTHZGVFCNA-XKPGHWPRSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 522.05, ALogP 3.12, HBA 7, HBD 3, PSA 112.4, QED 0.41
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2c(Br)cnc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: QBHJZSYKILCFAT-LVFSCSRESA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.41, ALogP 3.31, HBA 6, HBD 3, PSA 109.16, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)c(Br)cnc4[nH]3)cc2)CC1
InChIKey: OBSVCNYPGYVQFW-GIYDNNGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 522.45, ALogP 3.23, HBA 6, HBD 3, PSA 103.17, QED 0.45
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)[C@H]2C=C[C@@H]1C2
InChIKey: FFTGFWWAADEZDX-GIYDNNGJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 2.55, HBA 6, HBD 3, PSA 109.16, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)ccnc4[nH]3)cc2)CC1
InChIKey: QIXPAJNDXGKYKH-SQBLYHGDSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.56, ALogP 2.46, HBA 6, HBD 3, PSA 103.17, QED 0.52
Compound (SMILES): c1ccc(CN2CCC(CCOc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: SNNCUXGFNWHCAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 391.54, ALogP 5.23, HBA 5, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): c1ccc(CCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: FIIZIYOETRCHTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.54, ALogP 4.88, HBA 5, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): c1ccc(CCCN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: GTRPICMMMNIFBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.57, ALogP 5.27, HBA 5, HBD 0, PSA 29.77, QED 0.42
Compound (SMILES): Fc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: FZZGQDRQZRMWAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 395.5, ALogP 4.98, HBA 5, HBD 0, PSA 29.77, QED 0.48
Compound (SMILES): COc1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: LAPGVQDITXNFBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.54, ALogP 4.85, HBA 6, HBD 0, PSA 39, QED 0.46
Compound (SMILES): c1cc2c(OCC3CCN(Cc4ccncc4)CC3)nc3ccsc3n2c1
InChIKey: VXRLNNKKFZFHQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.5, ALogP 4.24, HBA 6, HBD 0, PSA 42.66, QED 0.52
Compound (SMILES): c1cc2c(OCC3CCN(CC4CC4)CC3)nc3ccsc3n2c1
InChIKey: UZJUKHLXNGXEHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.48, ALogP 4.05, HBA 5, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): c1cc2c(OCC3CCN(CC4CCC4)CC3)nc3ccsc3n2c1
InChIKey: KOUWCKOYWSBBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 355.51, ALogP 4.44, HBA 5, HBD 0, PSA 29.77, QED 0.68
Compound (SMILES): c1cc2c(OCC3CCN(CC4CCCC4)CC3)nc3ccsc3n2c1
InChIKey: CIVNSYWQVDEGRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.53, ALogP 4.83, HBA 5, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): c1cc2c(OCC3CCN(CC4CCCCC4)CC3)nc3ccsc3n2c1
InChIKey: FDKVWYMLLXDHFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.56, ALogP 5.22, HBA 5, HBD 0, PSA 29.77, QED 0.6
Compound (SMILES): Cc1csc2nc(OCC3CCN(CC4CCCC4)CC3)c3cccn3c12
InChIKey: JETPJOPJWUQZRI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.56, ALogP 5.14, HBA 5, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): Cc1csc2nc(OCC3CCN(CC4CCCCC4)CC3)c3cccn3c12
InChIKey: KNWZDGHMYBBUPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 397.59, ALogP 5.53, HBA 5, HBD 0, PSA 29.77, QED 0.57
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccccc3)[C@@H](CCO)C2)cc1
InChIKey: OSLUDAADFJBICF-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.47, ALogP 2.76, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): COc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)cc1
InChIKey: VBGFVTCFHRZWLV-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma-1 receptor after 180 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 318.46, ALogP 2.53, HBA 4, HBD 1, PSA 35.94, QED 0.78
Compound (SMILES): COc1ccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)cc1
InChIKey: LYRYFQXBFWTGNA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.61, ALogP 4.69, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3cccc(Cl)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: PCBXOJDQTLCYRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.02, ALogP 5.33, HBA 6, HBD 0, PSA 55.95, QED 0.39
Compound (SMILES): COc1cccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChIKey: XLNSZAXZGNXSDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 471.61, ALogP 4.69, HBA 7, HBD 0, PSA 65.18, QED 0.41
Compound (SMILES): Cc1ccccc1-c1nc2cn(-c3cccc(C#N)c3)nc2c(=O)n1CC1CCCN(C(C)C)C1
InChIKey: TWKFOMUKJXFUKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 466.59, ALogP 4.55, HBA 7, HBD 0, PSA 79.74, QED 0.43
Compound (SMILES): COCCN1CCCC(Cn2c(-c3cccnc3C)nc3cn(-c4ccc(C#N)cc4)nc3c2=O)C1
InChIKey: BRAGXLRPMZPGLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 483.58, ALogP 3.18, HBA 9, HBD 0, PSA 101.86, QED 0.4
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1CC1CCCN(C2COC2)C1
InChIKey: DKMGVDMKKDKDPU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.56, ALogP 2.94, HBA 9, HBD 0, PSA 101.86, QED 0.43
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1
InChIKey: GIBLOLMSHZAKDQ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 472.59, ALogP 4.08, HBA 8, HBD 0, PSA 78.07, QED 0.42
Compound (SMILES): COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
InChIKey: HGVSWJDEILCQIP-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 488.59, ALogP 3.32, HBA 9, HBD 0, PSA 87.3, QED 0.38
Compound (SMILES): COCCN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(C4CCCCC4)nc3c2=O)C1
InChIKey: RLKMJTKFFHEYDG-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.61, ALogP 3.83, HBA 8, HBD 0, PSA 78.07, QED 0.53
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCO5)C4)c(=O)c3n2)c1
InChIKey: VSUOMXAZFZVBJV-AJZOCDQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.6, ALogP 3.46, HBA 9, HBD 0, PSA 87.3, QED 0.38
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCO5)C4)c(=O)c3n2)c1
InChIKey: JBNBAFROSOFGEI-XEGCMXMBSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCCO5)C4)c(=O)c3n2)c1
InChIKey: DXSXKWAMIQXRGJ-XADRRFQNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.66, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.35
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: JBNBAFROSOFGEI-URXFXBBRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: JBNBAFROSOFGEI-XUZZJYLKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): CCO[C@@H](C)CN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
InChIKey: WGFAFEDEEUGGOE-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.65, ALogP 4.1, HBA 9, HBD 0, PSA 87.3, QED 0.33
Compound (SMILES): CCO[C@H](C)CN1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
InChIKey: WGFAFEDEEUGGOE-IRLDBZIGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.65, ALogP 4.1, HBA 9, HBD 0, PSA 87.3, QED 0.33
Compound (SMILES): COC[C@H](C)N1CCC[C@H](Cn2c(-c3cccnc3C)nc3cn(-c4cccc(OC)c4)nc3c2=O)C1
InChIKey: GUKFCDIGTOYSAN-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 502.62, ALogP 3.71, HBA 9, HBD 0, PSA 87.3, QED 0.36
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(Cc5cnco5)C4)c(=O)c3n2)c1
InChIKey: GXRRVVOITAQZHR-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.59, ALogP 3.86, HBA 10, HBD 0, PSA 104.1, QED 0.32
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(Cc5ccco5)C4)c(=O)c3n2)c1
InChIKey: PPNMAMLENGIHKJ-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 510.6, ALogP 4.47, HBA 9, HBD 0, PSA 91.21, QED 0.32
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC(C)C)C4)c(=O)c3n2)c1
InChIKey: DJZNIRPNZYXGOB-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 486.62, ALogP 4.33, HBA 8, HBD 0, PSA 78.07, QED 0.39
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCC5)C4)c(=O)c3n2)c1
InChIKey: RWJGTNWURCJOPH-QFIPXVFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.63, ALogP 4.47, HBA 8, HBD 0, PSA 78.07, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCC5)C4)c(=O)c3n2)c1
InChIKey: SKWYSCOXKQAPDR-QHCPKHFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 512.66, ALogP 4.86, HBA 8, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCCC5)C4)c(=O)c3n2)c1
InChIKey: UQODWGLXKRWCRR-DEOSSOPVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 526.69, ALogP 5.25, HBA 8, HBD 0, PSA 78.07, QED 0.33
Compound (SMILES): COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCOC5)C4)c(=O)c3n2)c1
InChIKey: JLABJTKEDUXGHN-HMTLIYDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.63, ALogP 3.71, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): COc1cccc(-n2cc3nc(C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: CMIGRYJMWNTUCY-GHTZIAJQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 437.54, ALogP 2.79, HBA 8, HBD 0, PSA 74.41, QED 0.59
Compound (SMILES): COc1cccc(-n2cc3nc(CC(C)C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: MRZJLNUDNFFRDZ-NZQKXSOJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.63, ALogP 3.68, HBA 8, HBD 0, PSA 74.41, QED 0.49
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3ccccc3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: OEMOAFYQHHFAMW-JTHBVZDNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 0, PSA 78.07, QED 0.41
Compound (SMILES): COc1ccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)cc1
InChIKey: MZKMVRKRCTUJCP-XUZZJYLKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 514.63, ALogP 3.85, HBA 9, HBD 0, PSA 87.3, QED 0.37
Compound (SMILES): CCOc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: SDDYPSFGXCNMIG-WIOPSUGQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 528.66, ALogP 4.24, HBA 9, HBD 0, PSA 87.3, QED 0.34
Compound (SMILES): CCCOc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1
InChIKey: UPZXWEJIJAQUBN-JYFHCDHNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 542.68, ALogP 4.63, HBA 9, HBD 0, PSA 87.3, QED 0.3
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3cccc(OC(C)C)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: OUBJWZUHGDDBFH-JYFHCDHNSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.68, ALogP 4.63, HBA 9, HBD 0, PSA 87.3, QED 0.32
Compound (SMILES): Cc1ncccc1-c1nc2cn(-c3cccc(OC(F)F)c3)nc2c(=O)n1C[C@H]1CCCN(C[C@H]2CCCO2)C1
InChIKey: PBFIXCPNDGGMRZ-NZQKXSOJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.61, ALogP 4.45, HBA 9, HBD 0, PSA 87.3, QED 0.32
Compound (SMILES): CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FYHRJWMENCALJY-CCDZVGGQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues 262 to 507) expressed in Escherichia coli BL21 (DE3) cells assessed as increase in recruitment of coactivator peptide by AlphaScreen biochemical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1
InChIKey: LZWUNZRMANFRAO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand binding domain (unknown origin) expressed in Escherichia coli BL21 gold (DE3) cells by radioligand competition assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 405.34, ALogP 3.86, HBA 4, HBD 2, PSA 66.4, QED 0.76
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
InChIKey: LTFVNEZXOPUABB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RoRc-LBD (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 reporter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.42, ALogP 4.33, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3ccccc3)no2)c1
InChIKey: ASAUYOCXDOKXRG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at full length human ROR gamma expressed in human Jurkat cells assessed as IL17 promoter activation by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1cc(C)c2nc(NC(=O)c3sccc3C)sc2c1
InChIKey: GSHQRYRMPNCEPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at full length human ROR gamma expressed in human Jurkat cells assessed as IL17 promoter activation by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.42, ALogP 4.54, HBA 4, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2nn(-c3ccc(CC)cc3)nc2c1
InChIKey: XZHWCIAHPTUIPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at full length human ROR gamma expressed in human Jurkat cells assessed as IL17 promoter activation by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 294.36, ALogP 3.33, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3Cl)c3ccccc23)cc1
InChIKey: YRLYJWZLPGDXGP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of recombinant His6-tagged RORgammat LBD (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of biotin-labelled SRC-1 peptide recruitment preincubated for 15 mins followed by biotin-labelled SRC-1 peptide addition and measured after overnight incubation by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.24, ALogP 5.4, HBA 4, HBD 1, PSA 72.19, QED 0.49
Compound (SMILES): CCC(C)c1cc(C(C)(C)c2ccc(O)c(C(C)CC)c2)ccc1O
InChIKey: XCUMMFDPFFDQEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[3H]hydroxycholesterol from ROR gamma (unknown origin) by competitive binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.51, ALogP 6.45, HBA 2, HBD 2, PSA 40.46, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C(N)=O)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UUJFOWYCMYYRSD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 663.75, ALogP 5.69, HBA 6, HBD 3, PSA 158.31, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(-c3ccc(-c4cccc(C#N)c4)cc3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: CAGOYZWVHFQPBS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 645.74, ALogP 6.46, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): O=c1nc2ccc(Br)cn2cc1Cc1cccc(Oc2nc(Cl)c(Cl)cc2Cl)c1
InChIKey: KGEQRAWIRMPHOH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as depletion of NADPH after 30 secs shaking by spectrophotometry
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 511.59, ALogP 6.2, HBA 5, HBD 0, PSA 56.49, QED 0.31
Compound (SMILES): O=c1nc2ccccn2cc1Cc1ccc(F)cc1C(F)(F)F
InChIKey: HHFQAEIYIRDMAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as depletion of NADPH after 30 secs shaking by spectrophotometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 322.26, ALogP 3.44, HBA 3, HBD 0, PSA 34.37, QED 0.68
Compound (SMILES): Nc1cccn2cc(Cc3ccccc3)c(=O)nc12
InChIKey: RBRFGVKOWUIAHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as depletion of NADPH after 30 secs shaking by spectrophotometry
Measurement: IC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 251.29, ALogP 1.87, HBA 4, HBD 1, PSA 60.39, QED 0.76
Compound (SMILES): Cc1nc(N)nc2c1cc(-c1cccc(CO)c1)c(=O)n2C1CCCC1
InChIKey: PBVKKMSOHDWEAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse PI3K alpha expressed in insect cells coexpressing p85 subunit assessed as PI(3,4,5)P3 formation using PI(4,5)P2 as substrate by measuring displacement of TAMRA-labeled PI(3,4,5)P3 from Grip1 PH domain after 35 mins by ligand displacement fluorescence polarization assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.42, ALogP 2.96, HBA 6, HBD 2, PSA 94.03, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1)c1ccccc1
InChIKey: FZBQXEKSYVEEDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.48, ALogP 5.11, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1
InChIKey: UPOYDUREONLRHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 448.5, ALogP 5.18, HBA 5, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1
InChIKey: HGLHBXGRCSZLHA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 5.04, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1)c1ccco1
InChIKey: YBSZRFFSTURFTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 406.44, ALogP 4.7, HBA 6, HBD 1, PSA 72.95, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-c3c(-c4ccc(F)cc4)nc4n3CCS4)ccn2)cc1F
InChIKey: GBGOWYXGEDLWBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 448.5, ALogP 5.56, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1)C1CC1c1ccccc1
InChIKey: MPGJIPPFDDDZLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.55, ALogP 5.6, HBA 5, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1)c1cc2ccccc2o1
InChIKey: CJYUHDXWUWLZPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.5, ALogP 5.86, HBA 6, HBD 1, PSA 72.95, QED 0.37
Compound (SMILES): O=C(Nc1cc(-c2c(-c3ccc(F)cc3)nc3n2CCS3)ccn1)c1ccc(F)cc1
InChIKey: BRKQETLTDXBLJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.47, ALogP 5.25, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)n1C
InChIKey: JNKMQYTZVMVSIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.5, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccccc3)c2)n1C
InChIKey: RHZQRNGTYRPVFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 432.52, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccco3)c2)n1C
InChIKey: QKFGETPJSHDZJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 408.46, ALogP 4.86, HBA 6, HBD 1, PSA 72.95, QED 0.48
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccc(C)c(F)c3)c2)n1C
InChIKey: IASPHSNNRWASBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 450.51, ALogP 5.71, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3c3ccccc3)c2)n1C
InChIKey: DAMOYKBYSUDTLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 458.56, ALogP 5.75, HBA 5, HBD 1, PSA 59.81, QED 0.37
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3cc4ccccc4o3)c2)n1C
InChIKey: NFAQIYYQHJBMBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.52, ALogP 6.01, HBA 6, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccc(F)cc3)c2)n1C
InChIKey: WLONARIWYRDOKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.49, ALogP 5.4, HBA 5, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)c3ccccc3)c2)[nH]1
InChIKey: YTUSPQSXAGPIOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 404.47, ALogP 5.25, HBA 4, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)Cc3ccccc3)c2)[nH]1
InChIKey: QNXIFDWXLQZFEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK (unknown origin) after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.5, ALogP 5.18, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): O=C(NCCCNC1CCCCC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WHELECRLGYDVEV-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.45, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: IJDCWZGSRSHRRG-CABCVRRESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 260.38, ALogP 2.25, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CC(C)N(CCNC(=O)[C@H]1C[C@@H]1c1ccccc1)C(C)C
InChIKey: AEWDDZISUFVJOR-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 288.44, ALogP 3.03, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): O=C(NCCN1CCCC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: KJFMFFAJFSVOML-CABCVRRESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 258.36, ALogP 2, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(NC1CCC(N2CCCCC2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: IFGPINXXWOEBMZ-TUNPWDSISA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.48, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN(C)CC(C)(C)CNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: WROJAXRJIMPTDV-CABCVRRESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.41, ALogP 2.49, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: MUQXFOQLDSJMCX-YADHBBJMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.51, ALogP 2.72, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: BRAGRHFEIYNRST-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.4, ALogP 4.03, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C(NCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: SWDDZHKYEVETEN-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.94, ALogP 3.52, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): O=C(NCCN1CCN(C(=O)c2c(F)cccc2Cl)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: OSFQPKHWWBUOQF-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.92, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: GAHQIUCRVXIXRV-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.97, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: VNRLSOMNWLQRHF-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 306.41, ALogP 3.14, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCC2)CC1
InChIKey: CPWDSSPEDHQXPJ-MSOLQXFVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 298.43, ALogP 2.88, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(N2CCCCC2)CC1
InChIKey: JDXZPNWQDNHHSU-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.46, ALogP 3.27, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: GFUJFBAWNCSYEN-MOPGFXCFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 330.45, ALogP 3.41, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C([C@H]1C[C@@H]1c1ccc(F)cc1)N1CCC(CNCC2CCCCC2)CC1
InChIKey: OYOACGPPFIIASJ-YADHBBJMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human recombinant sigma-1 receptor expressed in CHO cells after 180 mins by beta counting analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.53, ALogP 4.34, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): OB(O)c1ccc(O)cc1
InChIKey: COIQUVGFTILYGA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of full length human C-terminal 6-His-tagged ATXbeta using FS-3 as substrate preincubated for 20 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 137.93
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: GLRLKJSXKDKVCK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 546.65, ALogP 6.73, HBA 5, HBD 1, PSA 67.23, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3C#N)CC2)c1
InChIKey: ZVZUAXPVZQOROV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 557.67, ALogP 6.97, HBA 5, HBD 1, PSA 73.95, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Cc4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: XKGSIUCZSSBDGL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 532.66, ALogP 7.09, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4nc5ccccc5n4-c4ccc(F)cc4)cc3)CC2)c1
InChIKey: LHPWDBFTYJAHFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.64, ALogP 7.29, HBA 5, HBD 1, PSA 59.39, QED 0.24
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(Cc3ccc(C(=O)c4nc5ccccc5n4-c4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: ADQFOTNYOVDLON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human recombinant MCHR1 expressed CHO-K1 cell membrane by SPA-YSI assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 563.1, ALogP 7.25, HBA 5, HBD 1, PSA 67.23, QED 0.21