lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: HSLRDKQVBMJYOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.56, ALogP 5.81, HBA 4, HBD 0, PSA 43.7, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NCc1cn(-c3ccc(F)cc3)c3ccccc13)CC2
InChIKey: PMXMKODCRGXRHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.55, ALogP 4.46, HBA 5, HBD 1, PSA 55.73, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1c3ccccc3c3ccccc31)CC2
InChIKey: GNVIOVFESAIRTG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 414.55, ALogP 5.65, HBA 4, HBD 0, PSA 26.63, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCC(=O)n1c3ccccc3c3ccccc31)CC2
InChIKey: VSOBUHXZTIBZPK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.53, ALogP 5.29, HBA 5, HBD 0, PSA 43.7, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCn1c3ccccc3c3ccccc31)CC2
InChIKey: MNOZOZKWRANORG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.53, ALogP 5.29, HBA 4, HBD 0, PSA 43.7, QED 0.38
Compound (SMILES): COc1ccc(C(=O)N[C@H](COc2cccc(/C=C/C(=O)NO)c2)Cc2c[nH]c3ccccc23)cc1
InChIKey: UXMMCAXDMKCFRK-UNJYKCMZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 93.8 nM (pChEMBL 7.03000020980835)
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: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 485.54, ALogP 4.12, HBA 5, HBD 4, PSA 112.68, QED 0.15
Compound (SMILES): CC(C)(NC(=O)c1nn(C(C)(C)C)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: QTMSLDWWPPFWAP-UKRRQHHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 337.47, ALogP 3.96, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)n1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2
InChIKey: IZJDOVSLNZNNNM-UKRRQHHQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 323.44, ALogP 3.79, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CC(C)(C)Cn1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2
InChIKey: RMUMGAJFWHELKP-GDBMZVCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 351.49, ALogP 4.25, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CC(C)(NC(=O)c1nn(CC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: LFSHTMJLNHYWDS-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 379.5, ALogP 3.63, HBA 4, HBD 1, PSA 56.15, QED 0.86
Compound (SMILES): CC(C)(NC(=O)c1nn(CCC2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: MDWRKLOCQKYAQI-IEBWSBKVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.53, ALogP 4.02, HBA 4, HBD 1, PSA 56.15, QED 0.81
Compound (SMILES): CC(C)(NC(=O)c1nn(CCN2CCOCC2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: PNFLZQSSTUBFBH-SJLPKXTDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 394.52, ALogP 2.54, HBA 5, HBD 1, PSA 59.39, QED 0.82
Compound (SMILES): CC(C)(NC(=O)c1nn(Cc2ccc(F)cc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: ZDRAZCDBPCODBH-VQIMIIECSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 389.47, ALogP 4.4, HBA 3, HBD 1, PSA 46.92, QED 0.7
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 393.44, ALogP 4.48, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: NAJIDZWKSGADSE-CZUORRHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 426.35, ALogP 5.5, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccccn2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: BMCDDPYVIMQDFQ-GDBMZVCRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 358.45, ALogP 3.59, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2cccnc2)c2c1C[C@H]1C[C@@H]21)c1ccccc1
InChIKey: LKRBRULKSWMJDK-RHSMWYFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.45, ALogP 3.59, HBA 4, HBD 1, PSA 59.81, QED 0.78
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
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)c1ccncc1
InChIKey: DLUGZFRIOQAQEH-IUODEOHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
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)c1cccnc1
InChIKey: BKROMADERDAIKE-IUODEOHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 13.6 nM (pChEMBL 7.869999885559082)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 38.8 nM (pChEMBL 7.409999847412109)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 21.2 nM (pChEMBL 7.670000076293945)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 38.5 nM (pChEMBL 7.420000076293945)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 75.6 nM (pChEMBL 7.119999885559082)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 100.9 nM (pChEMBL 7)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 42.4 nM (pChEMBL 7.369999885559082)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 25.3 nM (pChEMBL 7.599999904632568)
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), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHOK1 cells assessed as cAMP accumulation by HTRF method
Measurement: EC50 = 420.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.36, ALogP 0.82, HBA 6, HBD 2, PSA 92.93, QED 0.87
Compound (SMILES): COC[C@@H]1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)C(=O)O1
InChIKey: SQMNCLANJWZZOG-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by luminescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.32, ALogP 3.52, HBA 6, HBD 0, PSA 74.03, QED 0.69
Compound (SMILES): COC[C@@H]1CN(c2noc3cc(OCCCF)ccc23)C(=O)O1
InChIKey: WJTONSIKGPECAQ-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by luminescence analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 324.31, ALogP 2.54, HBA 6, HBD 0, PSA 74.03, QED 0.73
Compound (SMILES): COC[C@@H]1CN(c2noc3cc(OCCCCF)ccc23)C(=O)O1
InChIKey: DXFFBKJHOLFGHY-LBPRGKRZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by luminescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.34, ALogP 2.93, HBA 6, HBD 0, PSA 74.03, QED 0.69
Compound (SMILES): COC[C@@H]1CN(c2noc3cc(OCCCCCF)ccc23)C(=O)O1
InChIKey: OEXQNJCNFYIUPA-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B by luminescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 352.36, ALogP 3.32, HBA 6, HBD 0, PSA 74.03, QED 0.64
Compound (SMILES): Cc1c(C(=O)O)cccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1
InChIKey: RWPIODBMAVXTEP-RGVLZGJSSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin) expressed in HEK293T cells incubated for 16 to 19 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 480.47, ALogP 4.77, HBA 6, HBD 2, PSA 116.92, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C/c2ccc(OCC(=O)O)c(OC)c2)C1=O
InChIKey: MOFZYTWOPPTCMO-DEDYPNTBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin) expressed in HEK293T cells incubated for 16 to 19 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.54, ALogP 4.1, HBA 9, HBD 2, PSA 120.39, QED 0.27
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin) expressed in HEK293T cells incubated for 16 to 19 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.51, ALogP 5.67, HBA 5, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): COc1ccc(C(F)(F)c2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1
InChIKey: WFKFFDJSURRIRZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) activity by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 559.54, ALogP 6.11, HBA 6, HBD 2, PSA 80.55, QED 0.24
Compound (SMILES): Cc1cc(-c2cnc3c(NCCC(F)(F)F)cc(C4(c5cccc(F)c5F)CC4)nn23)ccc1C(=O)NC1CC1
InChIKey: YEIIAQASSRCJDI-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) activity by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 555.55, ALogP 6.32, HBA 5, HBD 2, PSA 71.32, QED 0.25
Compound (SMILES): COc1cc(Cl)c(Cl)cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NC1CC1)CC3
InChIKey: SHVQJWCQJWHQOK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.34, ALogP 4.4, HBA 5, HBD 3, PSA 91.93, QED 0.54
Compound (SMILES): CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)CCCC3
InChIKey: QKLGQNYZGDJVHG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.44, ALogP 4.24, HBA 5, HBD 3, PSA 91.51, QED 0.5
Compound (SMILES): CCNC(=O)C1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1
InChIKey: PJRILISDLXOIGU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 4, PSA 120.61, QED 0.41
Compound (SMILES): COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCc1ccccc1)CC3
InChIKey: ZVTOPUTUABIMNX-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 467.53, ALogP 4.01, HBA 6, HBD 4, PSA 120.61, QED 0.3
Compound (SMILES): O=C1OCCOc2cc(F)ccc2Nc2ncnc3[nH]c4c(c23)CC1CC4
InChIKey: VKHJQYZZACIVRB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.37, ALogP 2.88, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): CC(C)Oc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c3c(c12)CC(C(=O)NCCCS(C)(=O)=O)CC3
InChIKey: ZILDVAWAGXUWBJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human full-length MKNK1 using biotin-Ahx-IKKRKLTRRKSLKG substrate by TR-FRET-based high ATP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 525.64, ALogP 3.02, HBA 8, HBD 4, PSA 154.75, QED 0.24
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1C1CCN(C)CC1
InChIKey: LYWYGIOUJQXFNS-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) by RT-FRET assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 391.44, ALogP 4.84, HBA 4, HBD 1, PSA 49.74, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(F)c3c2)cc1C1CCN(C2COC2)C1
InChIKey: GEXWJSDYWQNHLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.44, ALogP 3.33, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]cc(C(F)(F)F)c3c2)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: MZUKCHWHYOQJRJ-IGOJGBNBSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N-terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 431.46, ALogP 4.07, HBA 5, HBD 1, PSA 58.97, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2cnc(N)c3cn[nH]c23)cc1[C@H]1[C@@H]2CN(C3COC3)C[C@@H]21
InChIKey: HTNKTPXNQZIMGF-HWWDLCQESA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) by RT-FRET assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.47, ALogP 2.03, HBA 7, HBD 2, PSA 97.88, QED 0.72
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 RET kinase-mediated proliferative activity against human TT cells by cell-based proliferation 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 RET kinase-mediated proliferative activity against human TT cells by cell-based proliferation assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
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 kinase cytoplasmic domain by Time-Resolved fluorescence reader 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): CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)no2)c(F)c1
InChIKey: DYLOIFYWXMEMOK-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 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) by TR-FRET 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) by TR-FRET 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) by TR-FRET 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) by TR-FRET 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) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular 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) by TR-FRET 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) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular 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) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular 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) 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 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 = 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) assessed as PI3Kalpha-mediated Akt1/2 (S473) phosphorylation rate by cellular 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) by TR-FRET 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): CCNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1
InChIKey: XPWVBCAWYZGUPL-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 404.43, ALogP 1.78, HBA 10, HBD 3, PSA 140.8, QED 0.43
Compound (SMILES): CNc1nc2ccc(C#C[C@@](C)(O)c3cc(C)on3)cc2n1-c1ncnc(N)n1
InChIKey: SCTRERISNHFYGN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant PAK4 kinase domain assessed as phosphorylation of FRET peptide substrate at Ser/Thr20 by Zylite assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 390.41, ALogP 1.39, HBA 10, HBD 3, PSA 140.8, QED 0.44
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)ncc12
InChIKey: RNKISESIRDOYOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 434.31, ALogP 4.44, HBA 5, HBD 2, PSA 100.63, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(OC3CCC(O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
InChIKey: IKBMUGXVSJZWGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
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: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 524.99, ALogP 4.03, HBA 8, HBD 3, PSA 153.88, QED 0.34
Compound (SMILES): NCCCOc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc2[nH]ncc12
InChIKey: YRZXTWXYARRXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.2 nM (pChEMBL 8.920999526977539)
Descriptors: MW 493.38, ALogP 3.86, HBA 7, HBD 3, PSA 135.88, QED 0.32
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 SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 517.97, ALogP 4.3, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): COc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(O[C@H]4CC[C@H](O)CC4)c4c(C)n[nH]c4n3)cc2)c1
InChIKey: GOUCQWQHNARDQT-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 527.58, ALogP 3.96, HBA 8, HBD 3, PSA 139.32, QED 0.33
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: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.43, ALogP 3.28, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4cn[nH]c4n3)cc2)c1
InChIKey: BLKGECPROMXKRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 423.47, ALogP 4.15, HBA 5, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OCC4CNCCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: UAVUYSNDFXWICV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.54, ALogP 2.64, HBA 8, HBD 3, PSA 131.12, QED 0.35
Compound (SMILES): CC(C)COc1nc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc2[nH]nc(N)c12
InChIKey: PYOKJJPUDBVGDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.4, ALogP 4.74, HBA 7, HBD 3, PSA 135.88, QED 0.33
Compound (SMILES): COc1ccc(C#N)c(S(=O)(=O)Nc2ccc(-c3nc(C4CC4)c4c(N)n[nH]c4n3)cc2)c1
InChIKey: SVDUDQKKYRGDCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 461.51, ALogP 3.16, HBA 8, HBD 3, PSA 159.67, QED 0.39
Compound (SMILES): Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)ncc12
InChIKey: HANDMVMBRKPGGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin) assessed as substrate phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.84, ALogP 3.2, HBA 6, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4ccccc34)c2cc1OC
InChIKey: XPDZQQQJQXPBBO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK (unknown origin) expressed in HEK293 cells assessed as inhibition of phosphorylation of GFP-eIF2 alpha by cell-based TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.57, ALogP 5.31, HBA 6, HBD 2, PSA 92.37, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4cc(F)ccc34)c2cc1OC
InChIKey: NEWVPRAIGYZHJF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c2cc1OC
InChIKey: IONZSURPPXELNI-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 476.48, ALogP 4.8, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c(C)[nH]c4c(F)cccc34)c2cc1OC
InChIKey: AWUXQHUKDCFMQB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.56, ALogP 5.45, HBA 6, HBD 2, PSA 92.37, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3c(C)cc4ccc(F)cc43)c2cc1OC
InChIKey: XXCYJMYHDLAATR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 511.56, ALogP 5.38, HBA 7, HBD 1, PSA 81.51, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cn3ccc4ccccc43)c2cc1OC
InChIKey: RJMAYRZVDYOGIG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.54, ALogP 4.93, HBA 7, HBD 1, PSA 81.51, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3c[nH]c4ccccc34)c2cc1OC
InChIKey: ATJJFEIBMCHMAP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.54, ALogP 5, HBA 6, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): COc1cc2ncnc(Nc3ccc4c(c3)CCN4C(=O)Cc3ccn(C)n3)c2cc1OC
InChIKey: XOUBLVMXYOSTFZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of recombinant GST-tagged PERK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 444.5, ALogP 3.26, HBA 8, HBD 1, PSA 94.4, QED 0.49