lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: NORCYAGQZVMECV-MWLCHTKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: RAMHCAPSUIGEGV-MWLCHTKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 345.35, ALogP 2.06, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QYJMHBYZTCLNAE-ZYHUDNBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 359.38, ALogP 2.45, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): O=C(NC1(CO)CCCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: PBMFBAGKYCXWOV-DGCLKSJQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 373.4, ALogP 2.85, HBA 4, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: XBBRBQCGGXLGGN-DDUZABMNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Inverse agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.41, ALogP 3.27, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): O=C(N[C@@H](CO)c1ccccc1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: XBBRBQCGGXLGGN-SIIHOXLZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 395.41, ALogP 3.27, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: HAEXUVKAIDVGKX-ZWNOBZJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 359.38, ALogP 2.72, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: BIMFLDLUJSAALT-TZMCWYRMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 373.4, ALogP 2.97, HBA 4, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): CC(C)(CN1CCOCC1)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: NJIMMCJWYQAPMV-UKRRQHHQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 416.47, ALogP 2.65, HBA 5, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: OADZFRLWRRTMDX-HTERXRQYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 411.5, ALogP 4.75, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: QZYTVFOJAQEKOY-ONGXEEELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.37, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: NORCYAGQZVMECV-ONGXEEELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1(CO)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: RAMHCAPSUIGEGV-ONGXEEELSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.35, ALogP 2.06, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): O=C(NC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: HAEXUVKAIDVGKX-GWCFXTLKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 359.38, ALogP 2.72, HBA 4, HBD 1, PSA 56.15, QED 0.92
Compound (SMILES): O=C(NCC1CCOCC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@@H]1C[C@H]21
InChIKey: BIMFLDLUJSAALT-JSGCOSHPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 67.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 373.4, ALogP 2.97, HBA 4, HBD 1, PSA 56.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccc2)c2c1C[C@H]1C[C@@H]21
InChIKey: JQYHRKRHFMYNNN-DGCLKSJQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 311.38, ALogP 2.03, HBA 4, HBD 2, PSA 67.15, QED 0.91
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: LPNSPHDENZJFTM-GHMZBOCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cccc(F)c2)c2c1C[C@H]1C[C@@H]21
InChIKey: JEGXGCQYSXFNSN-ZWNOBZJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21
InChIKey: XSKXHXDVPDTNLO-ZWNOBZJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.38, ALogP 2.17, HBA 4, HBD 2, PSA 67.15, QED 0.9
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cc(F)ccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: LOPPWNUZPHTWQM-MWLCHTKSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2c(F)cccc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QZVOCKMIPFYYSZ-NXEZZACHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.37, ALogP 2.31, HBA 4, HBD 2, PSA 67.15, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C[C@H]1C[C@@H]21
InChIKey: HMLORMULXIVAOQ-MWLCHTKSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.27, ALogP 3.34, HBA 4, HBD 2, PSA 67.15, QED 0.86
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: PUDMSDVHALBQJY-GHMZBOCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.37, ALogP 1.43, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21
InChIKey: YXFPVINSZDYPCU-ZYHUDNBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 1.43, HBA 5, HBD 2, PSA 80.04, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21
InChIKey: SJEPMOZSFYWLKA-NXEZZACHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
Compound (SMILES): CC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21
InChIKey: RAWXPASUOIJZQB-NXEZZACHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at rat recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 376.4 nM (pChEMBL 6.420000076293945)
Descriptors: MW 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
Compound (SMILES): Cc1nc(-c2cccc(C(F)(F)F)c2)sc1CNCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: HBCBZGQRHKFODN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARgamma (unknown origin)
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.51, ALogP 5.67, HBA 5, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)Nc3ccc(OCCO)c(C(F)(F)F)c3)c(F)c2F)c[nH]c1=O
InChIKey: DBAIOFPQXZMYCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase cytoplasmic domain by Time-Resolved fluorescence reader assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 512.43, ALogP 4.29, HBA 5, HBD 3, PSA 100.65, QED 0.37
Compound (SMILES): CCOc1cc(-c2ccc(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(F)c2)c[nH]c1=O
InChIKey: UHEIXBWQHRWKCW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase cytoplasmic domain by Time-Resolved fluorescence reader assay
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 435.28, ALogP 5.07, HBA 3, HBD 2, PSA 71.19, QED 0.57
Compound (SMILES): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1
InChIKey: IDXKJSSOUXWLDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase-mediated proliferative activity against human TT cells by cell-based proliferation assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 467.42, ALogP 4.59, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): Cc1ccccc1-n1c([C@@H]2CCCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O
InChIKey: OLEJSHATGSJSDW-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 457.93, ALogP 3.93, HBA 8, HBD 1, PSA 113.72, QED 0.5
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: ULTJBQSQKZDTRU-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.9, ALogP 3.62, HBA 8, HBD 1, PSA 113.72, QED 0.51
Compound (SMILES): Cn1cnc2c(N3CCC[C@H]3c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)nc(N)nc21
InChIKey: HUIJSDZQXOAFHD-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 472.94, ALogP 3.64, HBA 9, HBD 1, PSA 107.75, QED 0.43
Compound (SMILES): COc1cccc2nc([C@@H]3CCCN3c3ncnc(N)c3C#N)n(-c3ccccc3)c(=O)c12
InChIKey: HOEZUNAENQTVCL-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.48, ALogP 2.98, HBA 9, HBD 1, PSA 122.95, QED 0.51
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1
InChIKey: ZFWDHORKWLHUCN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.89, ALogP 3.02, HBA 9, HBD 1, PSA 126.61, QED 0.51
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1N1CCOCC1
InChIKey: DZGDXPLNVGCLRY-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.91, ALogP 1.6, HBA 10, HBD 1, PSA 126.19, QED 0.63
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1C1CCOCC1
InChIKey: FLFZHQMLWZBDQQ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.92, ALogP 2.99, HBA 9, HBD 1, PSA 122.95, QED 0.64
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: KZIZZCKBPCTRHP-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 477.45, ALogP 3.99, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cc(F)cc(F)c2c(=O)n1-c1ccccc1
InChIKey: QSTJCHDTWRTJKK-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.43, ALogP 3.25, HBA 8, HBD 1, PSA 113.72, QED 0.51
Compound (SMILES): N#Cc1cnc(N)nc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIKey: CSGGPIPURRZCBO-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 477.45, ALogP 3.99, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIKey: KFCQMKWOIQOLMX-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 461.94, ALogP 3.53, HBA 9, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CO[C@H]1C[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(c2ncnc(N)c2C#N)C1
InChIKey: ORCYHNDWPXEHBN-KXBFYZLASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 473.92, ALogP 3.25, HBA 9, HBD 1, PSA 122.95, QED 0.48
Compound (SMILES): N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1
InChIKey: FFVGXKOYLBDORF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.99, ALogP 4.03, HBA 8, HBD 3, PSA 153.88, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(O[C@H]3CC[C@H](O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIKey: IKBMUGXVSJZWGW-QAQDUYKDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate incubated for 30 mins by LC-MS/MS analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): COc1nc(-c2ccc(NS(=O)(=O)c3cc(C)ccc3F)cc2)nc2[nH]ncc12
InChIKey: FZDJPIKBPRASNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid-regulated kinase 1 (SGK-1) inhibitory activity in a substrate phosphorylation assay designed to measure the ability of the isolated enzyme to catalyze the transfer of phosphate from ATP to serine/threonine residues in a fluorescein-labeled substrate peptide, using recombinant human SGK-1 enzyme produced in a baculovirus system (Biomol, Hamburg, Germany, Cat. No. 4-331). The synthesized fluorescent labeled peptide substrate contained (5(6)-Carboxyfluorescein)-RPRAATF-NH2. The phosphorylated substrate peptide and non-phosphorylated substrate peptide were separated with caliper life science's lab-chip technology based on a micro fluidics method. All fluid flow was established on the chip by applying a vacuum of a few psi to the waste well transporting fluid from various sources through interconnecting channels. Because the phosphoryl group is doubly negatively charged, under the pressure-driven hydrodynamic flow and the voltage-driven flow within the electric field, the fluorescent labeled peptide substrate and its phosphorylation product appear at different times in the detection window to the detection point. Substrate turnover can thus be determined as the ratio of the product peak area and the sum of substrate peak area and product peak area.The enzyme reaction was carried out in a buffer containing 25 mM Tris-HCl (pH 7.4), 5 mM MgCl2, 2 mM MnCl2, 2 mM DTT, and 0.03% bovine serum albumine. The enzyme was pre-incubated with the test compound for 30 min at 24° C. The kinase reaction was initiated by addition of the substrate mixture containing the peptide substrate (final concentration 1 μM) and ATP (final concentration 10 μM). After 60 min incubation at 37° C., the enzyme reaction was terminated by adding a buffer containing 100 mM Hepes (pH 7.4) and 35 mM EDTA.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.43, ALogP 3.28, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2
InChIKey: GMZCYCKIXQZORP-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK kinase (unknown origin) using KKLNRTLSFAEPG/gamma[33P]ATP by Millipore kinase/scintillation counting analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.43, ALogP 3.03, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): CNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1
InChIKey: FTDWSWREBGYXDZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 454.5, ALogP 4.13, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnc3ccc(-c4ccnc5[nH]ccc45)nn23)cc1
InChIKey: ZPRINXXEBIDTGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 418.48, ALogP 3.19, HBA 6, HBD 1, PSA 96.25, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1
InChIKey: IRPXBHAXMHTWAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.51, ALogP 2.7, HBA 6, HBD 1, PSA 87.12, QED 0.55
Compound (SMILES): C[C@@H]1Cn2ncc(-c3ccc(S(=O)(=O)N(C)C)cc3)c2CN1c1ccnc2[nH]ccc12
InChIKey: UGAYOLUDSWRLMK-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 3.09, HBA 6, HBD 1, PSA 87.12, QED 0.53
Compound (SMILES): C[C@@H]1Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c2CN1c1ccnc2[nH]ccc12
InChIKey: UFZMEAYSFGBIBJ-CQSZACIVSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using GGGGMEEPQSDPSVEPPLSQETFSDLWKLLPE peptide substrate by alphascreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.5, ALogP 3.24, HBA 6, HBD 1, PSA 83.88, QED 0.56
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIKey: RUBCMYKDFDSVRG-CQSZACIVSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using GGGGMEEPQSDPSVEPPLSQETFSDLWKLLPE peptide substrate by alphascreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.54, ALogP 2.31, HBA 6, HBD 1, PSA 87.12, QED 0.71
Compound (SMILES): C[C@@H]1Cn2ncc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12
InChIKey: WJVYZVMUDBIEES-CYBMUJFWSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using GGGGMEEPQSDPSVEPPLSQETFSDLWKLLPE peptide substrate by alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.98, ALogP 2.96, HBA 6, HBD 1, PSA 87.12, QED 0.62
Compound (SMILES): CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: CSHQOJIGRNCSBW-IMPULFQBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 845.06, ALogP 8.51, HBA 7, HBD 1, PSA 112.99, QED 0.1
Compound (SMILES): CC[C@@H]1C[N+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: NVXHMIHJDZFVNO-IMPULFQBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 829.06, ALogP 9.54, HBA 6, HBD 0, PSA 92.76, QED 0.1
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)O
InChIKey: NAPHUBPIUWHFCT-SECBINFHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 215.19, ALogP 1.08, HBA 2, HBD 3, PSA 83.55, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CCC(N)P(=O)(O)CC(Cc2ccccc2)C(=O)O)c1
InChIKey: WSOAEHRSZIUDNJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 389.43, ALogP 3.73, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): NC(CCc1ccc([N+](=O)[O-])cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: YSYQXQQIKOEBNN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.38, ALogP 3.03, HBA 5, HBD 3, PSA 143.76, QED 0.31
Compound (SMILES): NC(CCc1cccc(O)c1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: FYGJSIIQNXLTQW-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): NC(CCc1ccc(O)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: GEYBDNKUHPHUFQ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.38, ALogP 2.82, HBA 4, HBD 4, PSA 120.85, QED 0.5
Compound (SMILES): NC(CCc1ccc(CO)cc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: MRXHFZNHXQEPNB-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 391.4, ALogP 2.61, HBA 4, HBD 4, PSA 120.85, QED 0.46
Compound (SMILES): NC(CCc1cccnc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: LWRKOPLMYMXZKW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 362.37, ALogP 2.51, HBA 4, HBD 3, PSA 113.51, QED 0.59
Compound (SMILES): NC(CCc1ccncc1)P(=O)(O)CC(Cc1ccccc1)C(=O)O
InChIKey: SXZZIOOVCGCZRP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 362.37, ALogP 2.51, HBA 4, HBD 3, PSA 113.51, QED 0.59
Compound (SMILES): Cc1cc(C)cc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIKey: XTCAOJQUSFRSJC-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.43, ALogP 3.73, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIKey: OGZYJUYHRXGJNP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.42, ALogP 2.58, HBA 4, HBD 4, PSA 126.64, QED 0.46
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)cc1
InChIKey: XZFPYKBNMOQQLL-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 390.42, ALogP 2.58, HBA 4, HBD 4, PSA 126.64, QED 0.46
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)cc1
InChIKey: GMONWQYYVAZVIH-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)c1
InChIKey: SPWZHTZULDVIAT-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(C(F)(F)F)c(NC4(C)CNC4)cc3N21
InChIKey: OUZPGLCFBNPQPF-MRVPVSSYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 369.35, ALogP 1.51, HBA 6, HBD 3, PSA 77.99, QED 0.74
Compound (SMILES): C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H]4CCN(C)C[C@@H]4C)cc3N21
InChIKey: BLWOBXIQFDYTRF-ARFHVFGLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant PKCtheta expressed in Sf21 cells using Bio-cdc peptide substrate and ATP after 60 mins by time-resolved fluorescence in-vitro kinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.5, ALogP 3.58, HBA 5, HBD 1, PSA 57.17, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: QAPNZNFLFCTLFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using biotinylated FL-ATF-2 as substrate incubated for 15 mins by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(F)c(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: JVSLZGKNRZILCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 464.89, ALogP 5.26, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1
InChIKey: XMZFQCOWVFCHQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2836 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.9, ALogP 5.13, HBA 5, HBD 3, PSA 100.94, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cc(C)n1
InChIKey: QUBFVDVWHOIYRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 460.93, ALogP 5.43, HBA 5, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: OYICHVOOWWQYDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.93, ALogP 4.8, HBA 5, HBD 3, PSA 100.94, QED 0.38
Compound (SMILES): CC(C)n1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: CUDZNCZDKGCXRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 463.93, ALogP 5.2, HBA 6, HBD 3, PSA 105.87, QED 0.37
Compound (SMILES): CN(C)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: JGHISYSDWKNXIA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 492.97, ALogP 4.18, HBA 7, HBD 3, PSA 109.11, QED 0.34
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: ILUOKEKSMZBBQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.98, ALogP 4.54, HBA 7, HBD 4, PSA 117.9, QED 0.31
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNC4)c3)c2)c1)Nc1ccccc1Cl
InChIKey: IMARJVJNXLXPIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.96, ALogP 4.15, HBA 7, HBD 4, PSA 117.9, QED 0.32
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NCC3CCNCC3)c2)c1)Nc1ccccc1Cl
InChIKey: XDNOBDTYZKRSTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 in human SH-SY5Y cells assessed as reduction in c-Jun phosphorylation by Western blot assay
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 452.95, ALogP 3.9, HBA 5, HBD 4, PSA 100.08, QED 0.46
Compound (SMILES): CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O
InChIKey: NHQZPUJZMXFCFZ-SDNWHVSQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 642.16, ALogP 6.73, HBA 7, HBD 3, PSA 135.44, QED 0.16
Compound (SMILES): O=C1/C(=C/c2cccc(O)c2O)Oc2ccccc21
InChIKey: NKPBLIINRAAIGM-JYRVWZFOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) after 15 mins by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CHRRGKIQQYVSAU-NTUHNPAUSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.36, ALogP 6.57, HBA 2, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-RVDMUPIBSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-GXDHUFHOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JBOLWOSSLHXMCO-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.5, ALogP 5.8, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55