lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-UEQSERJNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): C[C@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-ZIVGMFRUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): C[C@@H](OCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO)c1ccc(-c2ccccc2)cc1
InChIKey: DKPSDLOOZAIQNL-XUAKBXRPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.56, ALogP 2.36, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC(F)(F)CCCOCc1ccc(-c2ccccc2)cc1
InChIKey: BMDCVDRGQXCITF-MYDTUXCISA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.41
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC(F)(F)COCc1ccc(-c2ccccc2)cc1
InChIKey: MGIKPOPLRLHKKL-MYDTUXCISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.51, ALogP 2.04, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1C(F)(F)F
InChIKey: DWHQKLOFYPHDRY-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: JORKMVPNKKKNIS-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 2.82, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1F
InChIKey: DWCDYYDNUCIAGD-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)c(F)c1
InChIKey: IRIRASPSMMWZOM-CJRSTVEYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of intestinal sucrase (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.52, ALogP 1.94, HBA 6, HBD 4, PSA 93.39, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c(O)cc3O)c2-c2ccc(O)cc2)CC1
InChIKey: SICRPGFNFVPIKM-ZHACJKMWSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of recombinant PDHK4 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 548, ALogP 5.15, HBA 8, HBD 3, PSA 119.5, QED 0.28
Compound (SMILES): CC(C)(C)COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cncnc3)ccc1O2
InChIKey: CHZHWZAKWGFQNL-DEOSSOPVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) incubated for 60 mins prior to substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 416.48, ALogP 4.26, HBA 7, HBD 1, PSA 91.85, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: GWGRBNDXZUZCBZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma1 receptor in guinea pig brain membranes
Measurement: Ki = 5.34 nM (pChEMBL 8.270000457763672)
Descriptors: MW 458.58, ALogP 6.17, HBA 4, HBD 0, PSA 26.63, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1
InChIKey: UXMMCAXDMKCFRK-UNJYKCMZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 219.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N[C@H](COc1cccc(/C=C/C(=O)NO)c1)Cc1c[nH]c2ccccc12
InChIKey: VSRRZSNVPQPAFD-ARKBFRDHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: HZJISAONKFNAPO-CZUORRHYSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.44, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: MPLRNAYZKDYUTL-CZUORRHYSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 391.42, ALogP 4.23, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1cccnc1
InChIKey: BKROMADERDAIKE-IUODEOHRSA-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21)c1ccccn1
InChIKey: UZYLLYOBIXOBQF-TZMCWYRMSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 394.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QZYTVFOJAQEKOY-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 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 331.37, ALogP 3.34, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(CF)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1C[C@H]1C[C@@H]21
InChIKey: QQXDNTXCWOQARA-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 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 349.36, ALogP 3.29, 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-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 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 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 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 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 = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 150 nM (pChEMBL 6.820000171661377)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inverse agonist activity at rat recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
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 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 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 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 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 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 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 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 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 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 = 498 nM (pChEMBL 6.300000190734863)
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 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 = 8900 nM (pChEMBL 5.050000190734863)
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 = 639 nM (pChEMBL 6.190000057220459)
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 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 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 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 = 99.7 nM (pChEMBL 7)
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 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 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 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 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 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 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 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 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
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: Enzymatic Assay: Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a baculovirus expression system. GST-RET was purified using glutathione sepharose chromatography. The RET kinase enzymatic assay was performed in a total volume of 10 uL with increasing concentrations of RET kinase inhibitor as a singlet in a 384 well format as follows: RET inhibitor compound plates are prepared by adding 100 nL of RET inhibitor at different concentrations to a 384-well plate. 5 μL/well of a 2× enzyme mix (50 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid); 1 mM CHAPS (3[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate); 0.1 mg/mL BSA (bovine serum albumin); 1 mM DTT (dithiothreitol); 0.2 nM RET kinase) was added to the 384-well plate and incubated for 30 minutes at 23° C. 5 μL/well of a 2× substrate mix (50 mM HEPES; 1 mM CHAPS; 0.1 mg/mL BSA; 20 μM adenosine triphosphate; 20 mM MgCl2 and 1 biotinylated peptide substrate) was added and incubated for 1 hour at 23° C. 10 μL/well of 2× stop/detection mix (50 mM HEPES; 0.1% BSA; 800 mM Potassium Fluoride; 50 mM EDTA (Ethylenediaminetetraacetic acid); 200× dilution of Europium Cryptate labeled anti-phosphotyrosine antibody; 62.5 nM Streptavidin-XL665) incubated for 1 hour at 23° C. and read on a Homogenous Time-Resolved Fluorescence reader.
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: Enzymatic Assay: Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a baculovirus expression system. GST-RET was purified using glutathione sepharose chromatography. The RET kinase enzymatic assay was performed in a total volume of 10 uL with increasing concentrations of RET kinase inhibitor as a singlet in a 384 well format as follows: RET inhibitor compound plates are prepared by adding 100 nL of RET inhibitor at different concentrations to a 384-well plate. 5 μL/well of a 2× enzyme mix (50 mM HEPES (4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid); 1 mM CHAPS (3[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate); 0.1 mg/mL BSA (bovine serum albumin); 1 mM DTT (dithiothreitol); 0.2 nM RET kinase) was added to the 384-well plate and incubated for 30 minutes at 23° C. 5 μL/well of a 2× substrate mix (50 mM HEPES; 1 mM CHAPS; 0.1 mg/mL BSA; 20 μM adenosine triphosphate; 20 mM MgCl2 and 1 biotinylated peptide substrate) was added and incubated for 1 hour at 23° C. 10 μL/well of 2× stop/detection mix (50 mM HEPES; 0.1% BSA; 800 mM Potassium Fluoride; 50 mM EDTA (Ethylenediaminetetraacetic acid); 200× dilution of Europium Cryptate labeled anti-phosphotyrosine antibody; 62.5 nM Streptavidin-XL665) incubated for 1 hour at 23° C. and read on a Homogenous Time-Resolved Fluorescence reader.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
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 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 = 5208 nM (pChEMBL 5.28000020980835)
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 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 = 393 nM (pChEMBL 6.409999847412109)
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 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 = 52 nM (pChEMBL 7.28000020980835)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 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 = 1600 nM (pChEMBL 5.800000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
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 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.92, ALogP 3.25, HBA 9, HBD 1, PSA 122.95, QED 0.48
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: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
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 biotinylated ZIP-tide peptide/gamma[33P]ATP by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.5, ALogP 4.13, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): C[C@@H]1Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c2CN1c1ccnc2[nH]ccc12
InChIKey: UFZMEAYSFGBIBJ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by alphascreen SureFire p70 S6K (p-Thr389) assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by alphascreen SureFire p70 S6K (p-Thr389) assay
Measurement: IC50 > 2300 nM (pChEMBL 5.638000011444092)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by alphascreen SureFire p70 S6K (p-Thr389) assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 4.08 nM (pChEMBL 8.390000343322754)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.37, ALogP 2.51, HBA 4, HBD 3, PSA 113.51, QED 0.59
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2ccccc2)C(=O)O)c1
InChIKey: OGZYJUYHRXGJNP-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 = 195 nM (pChEMBL 6.710000038146973)
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: 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 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.42, ALogP 2.58, HBA 4, HBD 4, PSA 126.64, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIKey: QAPNZNFLFCTLFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate incubated for 15 mins by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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)ccn1
InChIKey: XMZFQCOWVFCHQO-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 = 866 nM (pChEMBL 6.059999942779541)
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 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 = 2331 nM (pChEMBL 5.630000114440918)
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 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 = 905 nM (pChEMBL 6.039999961853027)
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 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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 463.93, ALogP 5.2, HBA 6, HBD 3, PSA 105.87, QED 0.37
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 JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ATF2 as substrate in presence of ATP by HTRF 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 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ATF2 as substrate in presence of ATP by HTRF assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (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): CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-NTCAYCPXSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 4.77, 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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
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 V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67