lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: SOOAOKZUUULBMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 514.01, ALogP 2.83, HBA 9, HBD 1, PSA 115.13, QED 0.42
Compound (SMILES): CC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FAOKYLWYCBQYDT-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.42, ALogP 2.14, HBA 5, HBD 1, PSA 96.8, QED 0.77
Compound (SMILES): CC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FAOKYLWYCBQYDT-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 364.42, ALogP 2.14, HBA 5, HBD 1, PSA 96.8, QED 0.77
Compound (SMILES): CC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UOJWLSDRILDSBX-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.44, ALogP 1.57, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): CC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UOJWLSDRILDSBX-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.44, ALogP 1.57, HBA 6, HBD 2, PSA 108.83, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCF)C(=O)O)cc1
InChIKey: ZZNYWQSQHHAWBQ-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.41, ALogP 2.09, HBA 5, HBD 1, PSA 96.8, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCF)C(=O)O)cc1
InChIKey: ZZNYWQSQHHAWBQ-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 382.41, ALogP 2.09, HBA 5, HBD 1, PSA 96.8, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](CCF)C(=O)NO)cc1
InChIKey: VKRNXLAHYIGGFO-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 397.43, ALogP 1.51, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CCF)C(=O)NO)cc1
InChIKey: VKRNXLAHYIGGFO-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.43, ALogP 1.51, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): C=CC[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FFXVPKULVPXOFT-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.43, ALogP 2.31, HBA 5, HBD 1, PSA 96.8, QED 0.67
Compound (SMILES): C=CC[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FFXVPKULVPXOFT-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 376.43, ALogP 2.31, HBA 5, HBD 1, PSA 96.8, QED 0.67
Compound (SMILES): C=CC[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZJBBKJOUNAIIJA-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 391.45, ALogP 1.73, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=CC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZJBBKJOUNAIIJA-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 391.45, ALogP 1.73, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): C=C(F)C[C@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OLYCJZWCGNXHMV-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 2.61, HBA 5, HBD 1, PSA 96.8, QED 0.7
Compound (SMILES): C=C(F)C[C@@H](C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OLYCJZWCGNXHMV-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 394.42, ALogP 2.61, HBA 5, HBD 1, PSA 96.8, QED 0.7
Compound (SMILES): C=C(F)C[C@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FWGLYVKGDMYORU-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 409.44, ALogP 2.03, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): C=C(F)C[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FWGLYVKGDMYORU-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl) acetyl pro-Leu-Gly-Leu-[3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl]-Ala-Arg-NH2 fluorogenic substrate assessed as fluorescent product release
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.44, ALogP 2.03, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): COc1ccccc1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: NHOVAZHAWHJCSY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIKey: GIRLQTWFPQINCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1OC
InChIKey: DYCJEZBPGBQOFM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)c1
InChIKey: FCENVZQUPSLBLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.0488 nM (pChEMBL 10.3100004196167)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: DSRVEVDNVDPNPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1051 nM (pChEMBL 9.979999542236328)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccccc1C(C)NS(N)(=O)=O
InChIKey: QJHWFMNMXCDMAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1927 nM (pChEMBL 9.710000038146973)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1
InChIKey: DTGVYWWRVPBJJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.6722 nM (pChEMBL 9.170000076293945)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1OC
InChIKey: XRTLNGOFVMCPQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.4539 nM (pChEMBL 9.34000015258789)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(C)NS(N)(=O)=O)c1
InChIKey: JRGRJSIDGMYVHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.3838 nM (pChEMBL 9.420000076293945)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1cccc(OC)c1C(C)NS(N)(=O)=O
InChIKey: RBVJRDMAESBZSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1368 nM (pChEMBL 9.859999656677246)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COC(=O)CN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIKey: RDWIFSOGBVTTPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 330.77, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): COC(=O)C(C)N1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: MKCWQWYIYCCVRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 354.36, ALogP 2.54, HBA 6, HBD 1, PSA 77.1, QED 0.85
Compound (SMILES): COC(=O)C(C)N1C(=O)c2ccccc2NC1c1ccco1
InChIKey: OJXDSRRTHMAVNJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 300.31, ALogP 2.41, HBA 5, HBD 1, PSA 71.78, QED 0.88
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: GMNWJNNDLRAAGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Bos taurus
UniProt: P21398
Assay: Inhibition of bovine brain mitochondria MAO-A using serotonin substrate after 60 mins by fluorimetric method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 340.34, ALogP 0.97, HBA 6, HBD 3, PSA 105.92, QED 0.44
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2OC)cc1
InChIKey: CNHQYKLFVBDEEN-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 323.44, ALogP 3.2, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ncccc2C)cc1
InChIKey: DPJIZGMQABAQFZ-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.44, ALogP 3.5, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2ccccc2O)cc1
InChIKey: UNDNUVUSNMDJBY-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 308.43, ALogP 3.5, HBA 3, HBD 2, PSA 35.5, QED 0.77
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(OC)ccc2O)cc1
InChIKey: UYBCOVGYWOKASH-MRXNPFEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 338.45, ALogP 3.51, HBA 4, HBD 2, PSA 44.73, QED 0.72
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(Cl)ccc2O)cc1
InChIKey: NCRTZFIWCSFNKA-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 342.87, ALogP 4.15, HBA 3, HBD 2, PSA 35.5, QED 0.74
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: VECAPNRNENAFQQ-OAHLLOKOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate incubated for 15 mins prior to substrate addition measured after 20 mins by fluorescence plate reader analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 324.42, ALogP 3.21, HBA 4, HBD 3, PSA 55.73, QED 0.54
Compound (SMILES): CC1CN(C(=O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)CC(C)O1
InChIKey: YRGXPDDUADZCCU-YSURURNPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.46, ALogP 3.6, HBA 6, HBD 0, PSA 69.59, QED 0.47
Compound (SMILES): Cc1ccc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: SZJYUWKKEMEBPC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.47, ALogP 3.94, HBA 5, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): Cc1cc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)cc(C)n1
InChIKey: QCSHHDMYTXAHSG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.47, ALogP 3.94, HBA 5, HBD 1, PSA 87.9, QED 0.68
Compound (SMILES): Cc1nn(C)cc1OCC1(c2ccccc2)CC1C(=O)Nc1ccc(C#N)cn1
InChIKey: FNTOAORJGMBRNK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 387.44, ALogP 2.97, HBA 6, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): CCn1cc(OCC2(c3ccccc3)CC2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: RLGBIGRTEBAQHQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 401.47, ALogP 3.45, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): CCn1cc(OC[C@]2(c3ccccc3)C[C@@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: RLGBIGRTEBAQHQ-XXBNENTESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 401.47, ALogP 3.45, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): CCn1cc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: RLGBIGRTEBAQHQ-WMZHIEFXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.47, ALogP 3.45, HBA 6, HBD 1, PSA 92.83, QED 0.65
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: UFIPVUPQYNWFFZ-WMZHIEFXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.45, ALogP 3.34, HBA 6, HBD 1, PSA 100.79, QED 0.68
Compound (SMILES): CCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIKey: WTPOPKWPGATTAB-YADARESESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.48, ALogP 3.59, HBA 6, HBD 1, PSA 100.79, QED 0.64
Compound (SMILES): Cc1cnc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)c(C)n1
InChIKey: NMEVNMKFJKRALT-WMZHIEFXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.45, ALogP 3.34, HBA 6, HBD 1, PSA 100.79, QED 0.68
Compound (SMILES): COCc1nc(C)ncc1OC[C@@]1(c2ccccc2)C[C@H]1C(=O)Nc1ccc(C#N)cn1
InChIKey: KGCFKTIHNRZJNJ-YADARESESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 429.48, ALogP 3.17, HBA 7, HBD 1, PSA 110.02, QED 0.59
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccccn2)c(C)n1
InChIKey: JJRXBWSNWRJYKQ-PGRDOPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.44, ALogP 3.46, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccnc2)c(C)n1
InChIKey: TVYVZWIKIVBHHO-SIKLNZKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.44, ALogP 3.46, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccncc2)c(C)n1
InChIKey: LKNAUMNSHGBEFF-SIKLNZKXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 374.44, ALogP 3.46, HBA 5, HBD 1, PSA 77, QED 0.71
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: ZGLVMUOFMYXASD-PGRDOPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 392.43, ALogP 3.6, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cccc(F)n2)c(C)n1
InChIKey: JMECGVCNKQBWBA-HTAPYJJXSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.43, ALogP 3.6, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(Cl)cn2)c(C)n1
InChIKey: ALURJXGAMCOREI-PGRDOPGGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R by radioligand displacement binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.89, ALogP 4.12, HBA 5, HBD 1, PSA 77, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)nc1
InChIKey: MHTPGHOORJOWRZ-WMZHIEFXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 388.47, ALogP 3.77, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1ccnc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)c1
InChIKey: PGPJPHZRSHBGDL-WMZHIEFXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 388.47, ALogP 3.77, HBA 5, HBD 1, PSA 77, QED 0.7
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIKey: NSBGTBRFTPITDV-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.46, ALogP 3.91, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): COc1cc(NC(=O)[C@@H]2C[C@@]2(COc2cnc(C)nc2C)c2ccccc2)ncc1F
InChIKey: BMOOSZNCYAPHJA-GAJHUEQPSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.46, ALogP 3.61, HBA 6, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3F)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: QZLGYLUBGLYARP-HTAPYJJXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccc(F)cc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: QWTZLWXSNDATQA-PGRDOPGGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: MBEDJOQGQILOOU-PGRDOPGGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccc(F)c(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: DMXOPLLJONJSEU-KSFYIVLOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIKey: NSLHDCHCESOVNO-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1R by radioligand displacement binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.45, ALogP 4.05, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2)no1)NO
InChIKey: DBTNFAVBINYBGQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 289.33, ALogP 2.74, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1
InChIKey: IUUGUWQXAQDURY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 303.36, ALogP 3.04, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1
InChIKey: WFRYLSWQFSMGLG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 2.74, HBA 6, HBD 2, PSA 97.48, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)NO
InChIKey: WROAVGYZMXHOGY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.33, ALogP 3.75, HBA 5, HBD 2, PSA 88.25, QED 0.43
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)NO
InChIKey: FVTJGZIAOISPKL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.32, ALogP 2.87, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(Cl)cc2)no1)NO
InChIKey: WIZZMLAZNGZVIV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.78, ALogP 3.39, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)NO
InChIKey: WMMBHKDJRGCVHO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.78, ALogP 3.39, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NO
InChIKey: VKCRECLCBLZMRC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.33, ALogP 2.64, HBA 7, HBD 2, PSA 131.39, QED 0.31
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)NO
InChIKey: JWKUHJXRZYNWLF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 334.33, ALogP 2.64, HBA 7, HBD 2, PSA 131.39, QED 0.31
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccs2)no1)NO
InChIKey: CRHXGOZVNBEOPF-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 295.36, ALogP 2.8, HBA 6, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccnc2)no1)NO
InChIKey: ZASVWTCYZRUBTG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 290.32, ALogP 2.13, HBA 6, HBD 2, PSA 101.14, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccccc2)no1
InChIKey: YIKGMJNNHMFVDX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.45, ALogP 4.45, HBA 5, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)Nc3ccccc3N)n2)cc1
InChIKey: QOKAHFFPOVFSKD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.48, ALogP 4.76, HBA 5, HBD 2, PSA 94.04, QED 0.41
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)Nc3ccccc3N)n2)cc1
InChIKey: MBYDBOTUIXEYNK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.48, ALogP 4.46, HBA 6, HBD 2, PSA 103.27, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIKey: LSEUDKGCAODKJT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.45, ALogP 5.47, HBA 5, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(F)cc2)no1
InChIKey: HEXWCSFYISOOQD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 382.44, ALogP 4.59, HBA 5, HBD 2, PSA 94.04, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: QKSUTOWWQPDMED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.89, ALogP 5.1, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccccc2Cl)no1
InChIKey: FQRQEWGLSFNJHM-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.89, ALogP 5.1, HBA 5, HBD 2, PSA 94.04, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIKey: LFIVTMAYYREDAU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 4.36, HBA 7, HBD 2, PSA 137.18, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: ZMIVXSPLTZNUFE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 409.45, ALogP 4.36, HBA 7, HBD 2, PSA 137.18, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccs2)no1
InChIKey: JRPMXODVZZRHCI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.48, ALogP 4.51, HBA 6, HBD 2, PSA 94.04, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCc1nc(-c2cccnc2)no1
InChIKey: HHWCETFNUZKCER-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 365.44, ALogP 3.85, HBA 6, HBD 2, PSA 106.93, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2)no1)C(F)(F)F
InChIKey: RXPBVZUTMFSAEV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 326.32, ALogP 4.36, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIKey: MFAQYRQLOFFENO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 7320 nM (pChEMBL 5.130000114440918)
Descriptors: MW 340.35, ALogP 4.67, HBA 4, HBD 0, PSA 55.99, QED 0.66
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)C(F)(F)F)n2)cc1
InChIKey: XUNMUTLLECBBTD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.34, ALogP 4.37, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)C(F)(F)F
InChIKey: URYOTAYYLIYDDP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.31, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.45
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)C(F)(F)F
InChIKey: AWNDMRWNHZGCTG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.31, ALogP 4.5, HBA 4, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(Cl)cc2)no1)C(F)(F)F
InChIKey: UICKUIMSUIYJBI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 360.76, ALogP 5.01, HBA 4, HBD 0, PSA 55.99, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)C(F)(F)F
InChIKey: KNVWEOVHLXUVPP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.76, ALogP 5.01, HBA 4, HBD 0, PSA 55.99, QED 0.62
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(F)(F)F
InChIKey: DCXZBJAXRVMRDI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.32, ALogP 4.27, HBA 6, HBD 0, PSA 99.13, QED 0.37
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)no1)C(F)(F)F
InChIKey: BOKSHKSNYIKJED-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.32, ALogP 4.27, HBA 6, HBD 0, PSA 99.13, QED 0.37
Compound (SMILES): O=C(CCCCCCc1nc(-c2cccs2)no1)C(F)(F)F
InChIKey: OQDQSWQELXRROW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 332.35, ALogP 4.42, HBA 5, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-UNAVROQCSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inverse agonist activity at rat ghrelin receptor expressed in HEK293 cells by inositol phosphate turnover assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1516.86
Compound (SMILES): CCCn1cc(-c2cnc(NCc3ccc4sccc4c3)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIKey: LUEKHBCJWLRBOI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 539.66, ALogP 5.75, HBA 8, HBD 2, PSA 90.3, QED 0.25
Compound (SMILES): CCCn1cc(-c2cnc(NCc3ccc4occc4c3)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIKey: ZAMKAWBOMFPFIN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.59, ALogP 5.28, HBA 8, HBD 2, PSA 103.44, QED 0.27
Compound (SMILES): CCCn1cc(-c2cnc(NCc3ccc4ncsc4c3)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIKey: LAQZTWTXQQXCRH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 540.65, ALogP 5.15, HBA 9, HBD 2, PSA 103.19, QED 0.27
Compound (SMILES): CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIKey: VKOVVORYWOMNDQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.61, ALogP 4.47, HBA 8, HBD 2, PSA 99.53, QED 0.33
Compound (SMILES): CCCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NCC3COc4ccccc4O3)c2)cn1
InChIKey: QEJIJSKOYQRYLB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 527.58, ALogP 4.27, HBA 9, HBD 2, PSA 108.76, QED 0.33
Compound (SMILES): CCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cn1
InChIKey: UZSWJTMMJHUNNT-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.55, ALogP 3.88, HBA 9, HBD 2, PSA 108.76, QED 0.37
Compound (SMILES): CCn1cc(-c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cn1
InChIKey: UZSWJTMMJHUNNT-NRFANRHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.55, ALogP 3.88, HBA 9, HBD 2, PSA 108.76, QED 0.37
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1cc(-c2ccnc(Cl)c2)cnc1NCc1ccc2c(c1)OCC2
InChIKey: RIUCUNLGSJIFLP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 529, ALogP 4.91, HBA 7, HBD 2, PSA 94.6, QED 0.33
Compound (SMILES): O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2CCOCC2)cnc1NCc1ccc2c(c1)OCO2
InChIKey: NYFFIGAXHHVRRJ-FQEVSTJZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 504.54, ALogP 2.83, HBA 9, HBD 2, PSA 103.41, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2cnc(NCc3ccc4c(c3)OCC4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)C[C@H](C)O1
InChIKey: OEUQIBVXXPHYPJ-ROKPMTFOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 530.63, ALogP 3.81, HBA 8, HBD 2, PSA 94.18, QED 0.48
Compound (SMILES): O=C(NC[C@H]1COc2ccccc2O1)c1cc(N2C[C@H]3CC[C@@H](C2)O3)cnc1NCc1ccc2c(c1)OCO2
InChIKey: BILKSVCFTGINAF-BDTNDASRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 530.58, ALogP 3.36, HBA 9, HBD 2, PSA 103.41, QED 0.48
Compound (SMILES): CC(=O)N1CC=C(c2cnc(NCc3ccc4c(c3)OCO4)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)CC1
InChIKey: HEXRINPHTNWMBV-QHCPKHFHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to ghrelin receptor (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 542.59, ALogP 3.63, HBA 8, HBD 2, PSA 111.25, QED 0.47