lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc(Cl)cc1Cl
InChIKey: SQEQUMOUVBOKMG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.21, ALogP 4.09, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2c(c1)OCCO2
InChIKey: FMCHJJRXXRRGPE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.36, ALogP 2.55, HBA 7, HBD 1, PSA 95.59, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)cc1OC
InChIKey: HXXMPWAHBBZJME-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 379.37, ALogP 2.8, HBA 7, HBD 1, PSA 95.59, QED 0.54
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2ccccc2c1
InChIKey: RWMBAUYJWJJCMH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 369.38, ALogP 3.93, HBA 5, HBD 1, PSA 77.13, QED 0.49
Compound (SMILES): COc1cc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
InChIKey: DJHSRZJOSYWGCG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.79, ALogP 3.44, HBA 6, HBD 1, PSA 86.36, QED 0.55
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2[nH]cnc2c1
InChIKey: QATKTEKFQJPTHD-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.35, ALogP 2.66, HBA 6, HBD 2, PSA 105.81, QED 0.48
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2cc[nH]c2c1
InChIKey: YKVDAHUQTFDFSH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.36, ALogP 3.26, HBA 5, HBD 2, PSA 92.92, QED 0.48
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2[nH]ccc2c1
InChIKey: XRAZUPFPFRSEAN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.36, ALogP 3.26, HBA 5, HBD 2, PSA 92.92, QED 0.48
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc2ncccc2c1
InChIKey: RDXPQFSQLXIACA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.37, ALogP 3.33, HBA 6, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): COc1cc(N(C)C(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
InChIKey: QRWCLCFXNSVXBH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.82, ALogP 3.47, HBA 6, HBD 0, PSA 77.57, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C(C)n2ncc3c(=O)oc4ccccc4c32)ccc1Cl
InChIKey: RPUUERRTFZTESM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.82, ALogP 4, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): COc1cc(NC(=O)Cn2ncc3c(=O)oc4cc(C)ccc4c32)ccc1Cl
InChIKey: HIHQVLBYLPEBEM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.82, ALogP 3.75, HBA 6, HBD 1, PSA 86.36, QED 0.53
Compound (SMILES): COc1cc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)ccc1Cl
InChIKey: XDGHVUOLZMZTRA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 369.81, ALogP 3.74, HBA 5, HBD 1, PSA 65.38, QED 0.76
Compound (SMILES): COc1cc(NC(=O)Cn2ncc3c2-c2ccccc2CC3)ccc1Cl
InChIKey: PNURBZBVWMHGHT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 367.84, ALogP 3.95, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc2)n1
InChIKey: PUVZWFXCBRSJRM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 467.49, ALogP 4.32, HBA 6, HBD 1, PSA 89.02, QED 0.43
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccccc2)n1
InChIKey: VQYVMPZDLCJNMO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 292.41, ALogP 4.74, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCCc2ccc(C(=O)O)cc2)n1
InChIKey: VVJNIVZIXOBOIQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 350.44, ALogP 4.49, HBA 4, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): Cc1cc(-c2ccccc2)nc(Sc2ccc(C(=O)O)cc2)n1
InChIKey: WPQBSDQOYBAQND-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 322.39, ALogP 4.3, HBA 4, HBD 1, PSA 63.08, QED 0.73
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCCC(=O)O)n1
InChIKey: NICUZINNNJUSNA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 274.35, ALogP 3.02, HBA 4, HBD 1, PSA 63.08, QED 0.67
Compound (SMILES): Cc1cc(-c2ccccc2)nc(S(=O)(=O)Cc2ccc(C(=O)O)cc2)n1
InChIKey: MPAUPYSOLQBWCN-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 368.41, ALogP 3.12, HBA 5, HBD 1, PSA 97.22, QED 0.7
Compound (SMILES): Cc1cc(-c2ccccc2)nc(NCc2ccc(C(=O)O)cc2)n1
InChIKey: CXZPSRPERHFLLQ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 319.36, ALogP 3.76, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)nc(NCc2cccc(C(=O)O)c2)n1
InChIKey: AIZLHGMLYMRNNI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 319.36, ALogP 3.76, HBA 4, HBD 2, PSA 75.11, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: TUNZXWJWEIXKOO-KOMQPUFPSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 325.41, ALogP 3.75, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nccc(-c3ccccc3)n2)CC1
InChIKey: CVYFFOHWQPXVCH-CTYIDZIISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.39, ALogP 3.45, HBA 4, HBD 2, PSA 75.11, QED 0.88
Compound (SMILES): Cc1cc(-c2ccccc2C)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: GQCMFJZTHXOKSA-WKILWMFISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 339.44, ALogP 4.06, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): COc1ccccc1-c1cc(C)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: VDPDCCNDLPUHKE-SHTZXODSSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 355.44, ALogP 3.76, HBA 5, HBD 2, PSA 84.34, QED 0.82
Compound (SMILES): Cc1cccc(-c2cc(C)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: XDLVZSDVANYKBS-WKILWMFISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 339.44, ALogP 4.06, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: BWJQBGYTLRKQDE-HDJSIYSDSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.86, ALogP 4.41, HBA 4, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): COc1cccc(-c2cc(C)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: GHFBVCJSTSLAMK-SHTZXODSSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 355.44, ALogP 3.76, HBA 5, HBD 2, PSA 84.34, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: XHGYUJYBYDDHOC-JCNLHEQBSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 339.44, ALogP 4.06, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: YQZUDNZKQZZIND-CTYIDZIISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.86, ALogP 4.41, HBA 4, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: DHRGOOQIKLOYSU-CTYIDZIISA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.4, ALogP 3.89, HBA 4, HBD 2, PSA 75.11, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(C)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)cc1
InChIKey: CZMMPGBVMDDMTK-KOMQPUFPSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 355.44, ALogP 3.76, HBA 5, HBD 2, PSA 84.34, QED 0.82
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: JLUCMOVRNQKUFS-IRJFHVNHSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.48, ALogP 5.11, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccccc1-c1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: VGQOJPXWWDLHKT-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.51, ALogP 5.42, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccccc3F)n2)CC1
InChIKey: CZLGPFXOLMYOFX-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.47, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3ccccc3Cl)n2)CC1
InChIKey: ZLOLNFVYIFLXMJ-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 421.93, ALogP 5.77, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1ccccc1-c1cc(-c2ccccc2)nc(NC[C@H]2CC[C@H](C(=O)O)CC2)n1
InChIKey: UKIOFJLJLDLYDH-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 3041 nM (pChEMBL 5.519999980926514)
Descriptors: MW 417.51, ALogP 5.12, HBA 5, HBD 2, PSA 84.34, QED 0.55
Compound (SMILES): Cc1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: TTXACZHMKNDGLB-KESTWPANSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.51, ALogP 5.42, HBA 4, HBD 2, PSA 75.11, QED 0.58
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccc(F)c3)n2)CC1
InChIKey: YIZJQKICRWJBGD-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.47, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.59
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccc(Cl)c3)n2)CC1
InChIKey: AZVLBCRYPMGBKK-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 421.93, ALogP 5.77, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: JOEXPGAKPZMBGH-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.51, ALogP 5.12, HBA 5, HBD 2, PSA 84.34, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: ADFZLEHLXBHSJB-UAPYVXQJSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.58, ALogP 4.52, HBA 6, HBD 2, PSA 109.25, QED 0.53
Compound (SMILES): O=C(O)[C@H]1CC[C@H](CNc2nc(-c3ccccc3)cc(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: VAUXKFKEAAIYEI-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.48, ALogP 5.02, HBA 6, HBD 2, PSA 118.25, QED 0.4
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(-c3ccccc3)nc(NC[C@H]3CC[C@H](C(=O)O)CC3)n2)c1
InChIKey: NIZOQSOPJDPFMB-SAABIXHNSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.5, ALogP 6.06, HBA 5, HBD 2, PSA 123.87, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2nc3c([nH]c(=O)n3Cc3ccc(O)cc3)c3ncccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: CBUFUGAZOBKHSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 632.58, ALogP 5.5, HBA 9, HBD 3, PSA 144.13, QED 0.21
Compound (SMILES): O=C(Nc1ccc(Oc2nc3c([nH]c(=O)n3CCCN3CCOCC3)c3ncccc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: QIPSXZWVAYBFHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.65, ALogP 4.47, HBA 10, HBD 2, PSA 136.37, QED 0.23
Compound (SMILES): CN1CCC(Cn2c(=O)[nH]c3c4ncccc4c(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4F)nc32)CC1
InChIKey: DTGLFYRUUAJUJK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 637.65, ALogP 5.09, HBA 9, HBD 2, PSA 127.14, QED 0.25
Compound (SMILES): Nc1c(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccnc1NC(=O)CCl
InChIKey: XHACFLHDOUERTJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 515.9, ALogP 4.27, HBA 6, HBD 4, PSA 135.44, QED 0.26
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1NCC(=O)O
InChIKey: OPBHSANQPJBCEE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 substrate incubated for 60 mins by ELISA method
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.46, ALogP 3.59, HBA 7, HBD 5, PSA 155.67, QED 0.28
Compound (SMILES): N[C@H]1CC[C@H](n2c(=O)n(Cc3ccc(Cl)c(Cl)c3)c3nc(Oc4ccc(C(=O)N5CCCCC5)cc4)c4cccnc4c32)CC1
InChIKey: IZANFAMUEZXROY-RQNOJGIXSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 645.59, ALogP 6.96, HBA 8, HBD 1, PSA 108.27, QED 0.21
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC(C)O1
InChIKey: VAEHQQDQNLDPFC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.42, ALogP 2.24, HBA 7, HBD 1, PSA 131.99, QED 0.59
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: CHKILVSKVWGUSA-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.38, ALogP 1.03, HBA 7, HBD 2, PSA 134.79, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: PRIJOKHGSBQXSX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.39, ALogP 1.59, HBA 7, HBD 2, PSA 142.99, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: GACBQZROQAGODN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.39, ALogP 2.61, HBA 6, HBD 1, PSA 122.76, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(F)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: YSACAJZGBRUCFZ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.38, ALogP 2.56, HBA 6, HBD 1, PSA 122.76, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XKMLYHZJKCRLOI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.84, ALogP 2.83, HBA 6, HBD 1, PSA 122.76, QED 0.46
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: IAFISENFAVDZTC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.42, ALogP 2.86, HBA 6, HBD 1, PSA 122.76, QED 0.62
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: YIVPYLUGTBZUBI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 407.45, ALogP 3.25, HBA 6, HBD 1, PSA 122.76, QED 0.6
Compound (SMILES): CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: UZNZLWRLAMDPHQ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.5, ALogP 3.89, HBA 6, HBD 1, PSA 122.76, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: IZEYMPOIFOEGMN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.51, ALogP 4.18, HBA 6, HBD 1, PSA 122.76, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: AJZUUIHIVCVVNX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.36, ALogP 3.27, HBA 6, HBD 1, PSA 119.52, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: IQTDXGGRHLOGQW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.38, ALogP 2.39, HBA 7, HBD 1, PSA 128.75, QED 0.62
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UWLJSLHPKGMRJW-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.41, ALogP 3.55, HBA 6, HBD 1, PSA 119.52, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: AKRBIRGHWGUQDF-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIKey: ROAASNQMKDEPLP-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.49, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.59
Compound (SMILES): Cn1c([N+](=O)[O-])cnc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)(C)CC2)cc1
InChIKey: JGCSJCQQZDNHMR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.48, ALogP 2.39, HBA 7, HBD 1, PSA 127.44, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: CWULZGJWEIHGGV-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 350.4, ALogP 1.86, HBA 5, HBD 1, PSA 88.85, QED 0.91
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)o3)cc2)CC1
InChIKey: UGAOGVMCBWQADQ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P35638
Assay: Induction of CHOP (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.45, ALogP 4.36, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3[N+](=O)[O-])cc2c1
InChIKey: LNHYZJWJBZUDOM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc([N+](=O)[O-])c3)cc2c1
InChIKey: QHMFVFSWIUVIKQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1
InChIKey: XGJDMHWEDXLYCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccccc3N)cc2c1
InChIKey: ATUKUXZSRKBJME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.28, ALogP 3.35, HBA 3, HBD 1, PSA 56.23, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(N)c3)cc2c1
InChIKey: LGZDIVLUIURHFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 251.28, ALogP 3.35, HBA 3, HBD 1, PSA 56.23, QED 0.53
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc(N)cc3)cc2c1
InChIKey: ZZAMGYGTJZMFKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 251.28, ALogP 3.35, HBA 3, HBD 1, PSA 56.23, QED 0.53
Compound (SMILES): COC(=O)CC1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1
InChIKey: OHJUCGBQCRJJEK-YSVLISHTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 35120 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.36, ALogP 3.28, HBA 4, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): COC(=O)CC1=NO[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2[C@H]1c1ccccc1
InChIKey: QAMJZNPTSBBFDI-LTCQIXDTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ACh chloride as substrate preincubated for 15 mins before substrate addition by Ellman method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.37, ALogP 3.13, HBA 4, HBD 0, PSA 47.89, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: UGQSVLHHDXFIGO-YCYIAAJPSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 94500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 2180.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: CRIVOMIKZKRTDJ-PBYLTTTQSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 2186.6
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChIKey: WJRBUALUGCAAAW-PBDVVGOASA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 2214.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: ANMULTOHRWPPMI-JIHQQTIGSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 67000 nM (pChEMBL 4.173999786376953)
Descriptors: MW 2161.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: VHFKAWASXOLGSC-MNVGPOKXSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 2165.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: BCGLTGCVJKRVTG-ZYTJMFNWSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1936.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: LNINATMVEXZRHJ-VILYATFLSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 2253.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: RLZGPBDJPHVDGA-XYWSHRPYSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 2293.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: JJJHPQXXIIPRCX-QLNXIBDESA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 2316.73
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCOS(=O)(=O)c3ccc(C)cc3)CC[C@@H]12
InChIKey: AZKXCNCXNFDOFT-MXCOKSJOSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 512.76, ALogP 7.29, HBA 4, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)Cn4ccnc4)CC[C@@H]23)C[C@H]1O
InChIKey: FHDAHQFLZOYWQM-QDYAWOJKSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.58, ALogP 4.66, HBA 4, HBD 2, PSA 58.28, QED 0.73
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCNC4CC4)CC[C@@H]23)C[C@H]1O
InChIKey: FLEHQRTTWKDNGI-WSGFCWAJSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(OH)2D3 substrate in presence of bovine adrenodoxin, adrenodoxin reductase and NADPH incubated at 37 degC for 25 mins by HPLC method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.65, ALogP 5.3, HBA 3, HBD 3, PSA 52.49, QED 0.39
Compound (SMILES): CCOC(/C=C/C(=O)c1sc2sc(C(=O)/C=C/C(OCC)(OCC)OCC)c(-c3ccccc3)c2c1C)(OCC)OCC
InChIKey: ZHPHIXJEDINJGD-FLFKKZLDSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-D-glucuronide substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 630.83, ALogP 7.94, HBA 10, HBD 0, PSA 89.52, QED 0.07
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)[C@@H](OC)O[C@H](CSCCNC(=S)NCCN(CCN)CCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: QKQGRGBGMWYFLC-BRMFPKAYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured after 2 to 4 hrs by spectrophotometry
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 736.05, ALogP 3.25, HBA 13, HBD 4, PSA 176.7, QED 0.04
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: NIBWWMVWEOQYAN-LXRYQADYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured after 2 to 4 hrs by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1049.44
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: WXOAKWCJLAFUHM-QNVZYURYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured after 2 to 4 hrs by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1295.68
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: DZOOVERCMBDRSR-QNNMRZDFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured after 2 to 4 hrs by spectrophotometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1263.63
Compound (SMILES): CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSNBKIJZDPKMTI-VTZSGNMKSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Antagonist activity at human NPFF1 receptor expressed in CHO cells
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 481.64, ALogP 2.27, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: UQGBICZACVFETI-QCFZGYDASA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1111.32
Compound (SMILES): CN1CCC(CNC(=O)[C@@H](N)CCCNC(=N)N)(Nc2ccccc2)CC1
InChIKey: ALXATRYNMFDYIV-INIZCTEOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.52, ALogP 0.27, HBA 5, HBD 6, PSA 132.29, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ZMCMZCLBPMDLQR-QFIPXVFZSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.62, ALogP 1.84, HBA 5, HBD 6, PSA 132.29, QED 0.18