lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
InChIKey: BYNBZKDCNVKANY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 99.58 nM (pChEMBL 7)
Descriptors: MW 448.83, ALogP 5.42, HBA 3, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CNC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: BAATUFDCYJAHSD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 448.83, ALogP 5.42, HBA 3, HBD 3, PSA 83.12, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(NC(=O)Nc3cc(Br)cc(C(F)(F)F)c3)cc2)cn1
InChIKey: HBVJUUYISJEBRY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 1 hr by ADP-Glo assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 493.28, ALogP 5.53, HBA 3, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1
InChIKey: SRQYLNYQAPCPIR-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: NMR Spectroscopy Assay: NMR spectroscopy validation of lead compounds. In embodiments of the present invention, and during development thereof, NMR spectroscopy: saturation transfer difference (STD), competition STD, and WaterLOGSY experiments to validate binding of compounds to menin. STD provides a reliable method, based on principles vastly different form fluorescence that is commonly used for drug screening (e.g. by pharmaceutical companies). The principle of the STD experiment is based on the transfer of magnetization from a protein to a small molecule. Such a transfer occurs only when the ligand-protein contact is direct, and can be detected when the ligand is in fast exchange between bound and unbound state (Mayer & Meyer. J Am Chem Soc., 2001. 123(25): p. 6108-17., herein incorporated by reference in its entirety). The difference spectrum of the ligand recorded with and without protein saturation is analyzed.
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 375.57, ALogP 3.65, HBA 7, HBD 0, PSA 44.62, QED 0.82
Compound (SMILES): CC1(C)CN=C(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)S1
InChIKey: SFDROHXKTATJBI-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FITC-labelled MLL1 binding to menin (unknown origin) after 120 mins by fluorescence polarization method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.51, ALogP 3.8, HBA 7, HBD 0, PSA 44.62, QED 0.75
Compound (SMILES): C=C1[C@@H]2CC[C@@H](C2)[C@@]1(C)CC/C=C(/C)CO
InChIKey: OJYKYCDSGQGTRJ-GQYWAMEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1 hr by TopCount liquid scintillation counting analysis
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.36, ALogP 3.7, HBA 1, HBD 1, PSA 20.23, QED 0.72
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)[C@@H](OC(=O)CCC)[C@H](O)[C@@]23C(=C[C@H](OC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O
InChIKey: SBQNYWSGQZHIRT-YRPGVFIESA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 10100 nM (pChEMBL 5)
Descriptors: MW 562.7, ALogP 4.77, HBA 9, HBD 1, PSA 117.59, QED 0.16
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@@]23C(=C[C@H](OC(=O)c4ccc(O)cc4)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: KDFJGOJMESXSKR-MYSRHRGASA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 596.67, ALogP 5.16, HBA 10, HBD 1, PSA 134.66, QED 0.19
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)CC[C@@]23C(=CC(=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIKey: RSQJWXPIJIXDDX-VAPGVGGTSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd = 96500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 416.51, ALogP 4.26, HBA 6, HBD 0, PSA 78.9, QED 0.49
Compound (SMILES): C=C/C(C)=C/C[C@]1(C)[C@H](C)[C@@H](O)[C@H](O)[C@@]23C(=C[C@H](OC)C[C@@H]12)[C@@H](O)O[C@H]3O
InChIKey: FNIOSBHBSKGHPS-MVSWZILKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 380.48, ALogP 1.5, HBA 6, HBD 4, PSA 99.38, QED 0.44
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIKey: KYWSCMDFVARMPN-FJEKRRBQSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactate dehydrogenase coupled assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 780.99, ALogP 1.78, HBA 13, HBD 8, PSA 207.99, QED 0.14
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=C[C@@H]21
InChIKey: INKUWBOHCFHXTJ-ZACQAIPSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 3219 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)C(C)=C[C@@H]21
InChIKey: INKUWBOHCFHXTJ-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@H](O)[C@@H]21
InChIKey: KQQMZTULVOWZJR-ZTNFWEORSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)[C@@H](O)[C@@H]21
InChIKey: KQQMZTULVOWZJR-XFQXTVEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 3274 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): C=C1CC[C@@H]2[C@H](c3c(O)cc(CCCCC)cc3OC2(C)C)[C@H]1O
InChIKey: HDNJNVPZXVJOMB-ZTNFWEORSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 330.47, ALogP 4.71, HBA 3, HBD 2, PSA 49.69, QED 0.62
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@@H]21
InChIKey: VSQGBNUBIDZRPJ-BWZSVYRMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 330.47, ALogP 4.95, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(COC(C)=O)CC[C@H]1C(C)(C)O2
InChIKey: VVGKJYWKBQPUEW-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.51, ALogP 4.98, HBA 5, HBD 2, PSA 93.06, QED 0.37
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H](O)[C@@H]21
InChIKey: TZGCTXUTNDNTTE-DYZHCLJRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from full length human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis
Measurement: Ki = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 348.48, ALogP 3.9, HBA 4, HBD 3, PSA 69.92, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(-c4nc5cc(C)c(C)cc5[nH]4)cc3)o2)cc1OC
InChIKey: YAXFKDWOCSBPGC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 46140 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.48, ALogP 5.58, HBA 6, HBD 1, PSA 86.06, QED 0.39
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5cccc(O)c5)o4)cc3)[nH]c2cc1C
InChIKey: HTNRETZFYXUMNU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.42, ALogP 5.27, HBA 5, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5cccc([N+](=O)[O-])c5)o4)cc3)[nH]c2cc1C
InChIKey: JDRIFBYEUBWRTP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 11140 nM (pChEMBL 4.949999809265137)
Descriptors: MW 411.42, ALogP 5.47, HBA 6, HBD 1, PSA 110.74, QED 0.31
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccccc5Cl)o4)cc3)[nH]c2cc1C
InChIKey: PGUBUBUILBAFQP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 15140 nM (pChEMBL 4.820000171661377)
Descriptors: MW 400.87, ALogP 6.22, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccccc5F)o4)cc3)[nH]c2cc1C
InChIKey: CZBOLIFVVGIFFP-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 384.41, ALogP 5.7, HBA 4, HBD 1, PSA 67.6, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccc(F)cc5)o4)cc3)[nH]c2cc1C
InChIKey: KOARDCQAIRLCIN-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 13140 nM (pChEMBL 4.880000114440918)
Descriptors: MW 384.41, ALogP 5.7, HBA 4, HBD 1, PSA 67.6, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccccn5)o4)cc3)[nH]c2cc1C
InChIKey: SZXDJGOMXBXCOC-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.41, ALogP 4.96, HBA 5, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5cccc(F)c5)o4)cc3)[nH]c2cc1C
InChIKey: RZVDTFYHDULMDV-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 16120 nM (pChEMBL 4.789999961853027)
Descriptors: MW 384.41, ALogP 5.7, HBA 4, HBD 1, PSA 67.6, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccccc5O)o4)cc3)[nH]c2cc1C
InChIKey: JLGGLRDQIHQHTR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 382.42, ALogP 5.27, HBA 5, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccc([N+](=O)[O-])cc5)o4)cc3)[nH]c2cc1C
InChIKey: GYPGOEMGYQYTOL-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 30140 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.42, ALogP 5.47, HBA 6, HBD 1, PSA 110.74, QED 0.31
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccc(Cl)cc5)o4)cc3)[nH]c2cc1C
InChIKey: QARUCYMTGWISJF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 32140 nM (pChEMBL 4.489999771118164)
Descriptors: MW 400.87, ALogP 6.22, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccncc5)o4)cc3)[nH]c2cc1C
InChIKey: SMCLPQQVVAWXMX-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 40140 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.41, ALogP 4.96, HBA 5, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5cccc(Cl)c5)o4)cc3)[nH]c2cc1C
InChIKey: LWIQJIPKNYIBKI-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 31140 nM (pChEMBL 4.510000228881836)
Descriptors: MW 400.87, ALogP 6.22, HBA 4, HBD 1, PSA 67.6, QED 0.39
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5ccc(O)cc5)o4)cc3)[nH]c2cc1C
InChIKey: DDNLSJXCUARVEQ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 5.27, HBA 5, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): Cc1cc2nc(-c3ccc(-c4nnc(-c5cccnc5)o4)cc3)[nH]c2cc1C
InChIKey: KEBOTQNZRWRBSO-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-D-glucuronidase (unknown origin) assessed as reduction in p-nitrophenol formation using p-nitrophenyl-beta-D-glucuronide substarte incubated at 37 degC for 30 mins by spectrophotometric method
Measurement: IC50 = 20140 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.41, ALogP 4.96, HBA 5, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3cccc(Cl)c3)CC2CS1
InChIKey: AOYMLWXPLJHCEL-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.85, ALogP 2.67, HBA 4, HBD 2, PSA 67.48, QED 0.88
Compound (SMILES): Cl.NC1=N[C@]23CC[C@H](NC(=O)c4cccc(Cl)c4)C[C@@H]2[C@@H](COC3)S1
InChIKey: FNDBRDSJTWSNEB-JCFJSABWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 365.89, ALogP 2.44, HBA 5, HBD 2, PSA 76.71, QED 0.84
Compound (SMILES): Cl.NC1=NC23CCC(NC(=O)c4cccc(Cl)c4)CC2(COC3)CS1
InChIKey: ZTXMSEURTGNDPO-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 365.89, ALogP 2.44, HBA 5, HBD 2, PSA 76.71, QED 0.84
Compound (SMILES): NC1=NC2CCC(OC(=O)c3cccc(Cl)c3)CC2CS1.O=C(O)C(F)(F)F
InChIKey: KQPNFZCWBSXERE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.83, ALogP 3.1, HBA 5, HBD 1, PSA 64.68, QED 0.85
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3ccc(F)cn3)CC2CS1
InChIKey: MXLRLLWAUPWXBE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 308.38, ALogP 1.55, HBA 5, HBD 2, PSA 80.37, QED 0.87
Compound (SMILES): Cl.NC1=NC2CCC(NC(=O)c3ccccc3)CC2CS1
InChIKey: IIDCHWRBJOMJAY-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.4, ALogP 2.02, HBA 4, HBD 2, PSA 67.48, QED 0.87
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccs1
InChIKey: BJOSXRHCJGGFNY-DHNIJCFSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 561.09, ALogP 6.16, HBA 8, HBD 2, PSA 99.58, QED 0.28
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Br)s1
InChIKey: WPCGEGVJIJAEQY-UKKLRFBMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 639.99, ALogP 6.92, HBA 8, HBD 2, PSA 99.58, QED 0.23
Compound (SMILES): Cc1cccc(/C=C2/SC(N3CCC[C@H]3C(=O)Nc3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)=NC2=O)n1
InChIKey: ZOAWPYPFXKPVCV-SFFGGSCWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 570.08, ALogP 5.8, HBA 8, HBD 2, PSA 112.47, QED 0.29
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccc(Br)n1
InChIKey: QTDIMPXNGJZOMX-DHNIJCFSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 634.95, ALogP 6.26, HBA 8, HBD 2, PSA 112.47, QED 0.2
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1Cl
InChIKey: WLAYFSYGEAPARC-HPARJBSBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 590.5, ALogP 6.15, HBA 8, HBD 2, PSA 112.47, QED 0.21
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1cccnc1
InChIKey: CHAWRKCQYRNRBT-JJDHCWFKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 556.05, ALogP 5.5, HBA 8, HBD 2, PSA 112.47, QED 0.31
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(Cl)cc1
InChIKey: NOQCGSHSQWSZGC-ZHIQAQTNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 589.51, ALogP 6.75, HBA 7, HBD 2, PSA 99.58, QED 0.25
Compound (SMILES): O=C1N=C(N2CCC[C@H]2C(=O)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)S/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: KXUXEQXPRVRWIF-HQUMBPMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) assessed as inhibition of autophosphorylation after 1 hr by DELFIA/Time-resolved fluorometry
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 631.16, ALogP 7.77, HBA 7, HBD 2, PSA 99.58, QED 0.18
Compound (SMILES): CCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: VUHXTRUKOUGREM-MVJHLKBCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 471.69, ALogP 8.09, HBA 3, HBD 2, PSA 41.49, QED 0.17
Compound (SMILES): CCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: LENRQNHPRCGFJR-YHZPTAEISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.74, ALogP 8.87, HBA 3, HBD 2, PSA 41.49, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: TUTUCHKAYMFGOL-DTTHWBISSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 555.85, ALogP 10.43, HBA 3, HBD 2, PSA 41.49, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCNCCOc1ccc(/C(=C(/CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: VMDKGVROYULQNK-MRNGAQBPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 583.9, ALogP 11.21, HBA 3, HBD 2, PSA 41.49, QED 0.09
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCCCCCCCCCO)cc1)c1ccccc1
InChIKey: LBCAKVFMMKQNKX-YHZPTAEISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 515.74, ALogP 7.84, HBA 4, HBD 3, PSA 61.72, QED 0.12
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNCCCCCCCCCCF)cc1)c1ccccc1
InChIKey: IPKXDKBBLQZJOL-YHZPTAEISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha (unknown origin) by fluorescence polarization-based competition binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 517.73, ALogP 8.82, HBA 3, HBD 2, PSA 41.49, QED 0.13
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)/C=C/c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: BCAMKAQICOLQNL-BUSOGWCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 634.85, ALogP 7.15, HBA 6, HBD 4, PSA 124.29, QED 0.15
Compound (SMILES): CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC(=O)[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: JQBGFIQMRGZVTJ-IMAUSQTQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 10670 nM (pChEMBL 4.96999979019165)
Descriptors: MW 454.7, ALogP 6.53, HBA 3, HBD 1, PSA 54.37, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]4(C)C[C@@]5(O)[C@H](CC[C@@H]43)[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3C[C@@H]5O)[C@@]2(C)C(=O)O)cc1O
InChIKey: NBJOSEVZMRGBSS-WNRWCFFQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 656.86, ALogP 5.95, HBA 8, HBD 5, PSA 153.75, QED 0.25
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIKey: XCPGTDNRNMDRGQ-HYOWRBRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 544.82, ALogP 7.48, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)CCc4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: ZBQYGDWMJWSCCD-JIJPZTSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 636.87, ALogP 7.07, HBA 6, HBD 4, PSA 124.29, QED 0.19
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-AFFCZCIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@H]1C(=CC(=O)[C@@H]3[C@]1(C)CC[C@@H](O)[C@]3(C)CO)C2
InChIKey: BATRMLNFDUPFQV-MTFRJUANSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.69, ALogP 4.36, HBA 5, HBD 4, PSA 115.06, QED 0.45
Compound (SMILES): CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: FMUNNDDBCLRMSL-BMWRSPAGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.73, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](OC(=O)c4ccc(O)cc4)[C@]3(C)C(=O)O)[C@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)[C@](C)(CO)[C@@H]3C[C@H](O)[C@@]1(O)C2
InChIKey: DLEILUPSFMLCEI-OCSRNINYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 642.83, ALogP 4.91, HBA 8, HBD 6, PSA 164.75, QED 0.25
Compound (SMILES): CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@@]3(O)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
InChIKey: BLPHPSBSZGKMLY-WCHXXFKISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.74, ALogP 6.33, HBA 3, HBD 3, PSA 60.69, QED 0.4
Compound (SMILES): CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12
InChIKey: PZUQEBIOBVCCSP-LPBYFKGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.69, ALogP 5.38, HBA 4, HBD 3, PSA 94.83, QED 0.46
Compound (SMILES): CCCC[C@@H](O)/C=C/C=C/C(=O)O
InChIKey: LQLIXKNTFAWRFM-CXJQTXMHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate assessed as substrate hydrolysis by spectrophotometric/Ellman method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 184.24, ALogP 1.73, HBA 2, HBD 2, PSA 57.53, QED 0.49
Compound (SMILES): Nc1cnc(-c2ccc(C3CCC3)c(Oc3ncccn3)c2F)cn1
InChIKey: GKYUMEDTWYFCGN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Homogeneous Time Resolved Fluorescence Assay: The assay below is used to test the modulatory activity of compounds against FLAP. Human and mouse FLAP-encoding DNA was amplified by polymerase chain reaction and cloned into pFastBac1 (Invitrogen) with a NH2-terminal 6-His tag for expression in Spodoptera frugiperda (Sf-9) cells. FLAP-containing membranes were prepared as was a FITC-labeled FLAP modulator (3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoic acid). The FLAP binding assay is performed in HTRF format (homogeneous time resolved fluorescence). FLAP-containing membranes (1 ug/well final for human) are incubated in the presence of the HTRF ligand, [5-[({[2-(2-{3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoyl}hydrazino)-2-oxoethyl]sulfanyl}acetyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid] (25 nM final), a terbium labeled anti-His tag antibody (0.5 ng/well final, from Cisbio) and compounds.
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 337.36, ALogP 3.71, HBA 6, HBD 1, PSA 86.81, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC)cc1
InChIKey: VTKPZXDYXAYXHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.44, ALogP 2.25, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCC(C)C2)cc1
InChIKey: MKMKPZPVJJLJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCC(C)CC2)cc1
InChIKey: SIRACZNCQOOKOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1
InChIKey: GWLQPSFEBBJMAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.57, ALogP 1.95, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCCCC2)cc1
InChIKey: HCXBZZHMVMFRNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.57, ALogP 2.71, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN(CC)CC)cc1
InChIKey: BGEZLRMKKOUMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.56, ALogP 2.57, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: VFRZRVNHBUIVIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 3.43, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C)cc1
InChIKey: PYWDXTQXHIKFEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.51, ALogP 4.06, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccncc2)cc1
InChIKey: SBNZSOLFRZIOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIKey: NCXBTKVAQJHCOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PSBVIRVMPCKUID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)O
InChIKey: AWHCQRRWTFGNBU-RMSYAMIHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 31780 nM (pChEMBL 4.5)
Descriptors: MW 456.71, ALogP 7.5, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): C#CCOC(=O)CC[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(=C)C
InChIKey: RQJAWECBKJYBHT-CJXNGRAZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 494.76, ALogP 7.59, HBA 3, HBD 0, PSA 35.53, QED 0.22
Compound (SMILES): C#CCOC(=O)C[C@]1(C)[C@H]2CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@@]3(C)[C@]2(C)CC[C@H]1C(C)(C)C(=O)OCC#C
InChIKey: SVTAQJQKWYDDOE-RGXIVKNXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Uncompetitive Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 564.81, ALogP 6.83, HBA 5, HBD 0, PSA 61.83, QED 0.26
Compound (SMILES): CCCC[Si]1(CCCC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: DGSPZRYLCXIOOA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 460.53
Compound (SMILES): C[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CVUBXWXNPCMXIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 376.37
Compound (SMILES): CC[Si]1(CC)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MUUJLXUIYHIOQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 404.43
Compound (SMILES): CCCC[Si]1(C)c2ccccc2-c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZCGWLRACIGAJIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 418.45
Compound (SMILES): O=C(O)c1ccc(-c2cc(C(=O)O)ccn2)nc1
InChIKey: HYDLFVISOOYNGJ-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13674
Assay: Inhibition of human human recombinant CP4H1 expressed in Escherichia coli Origami B(DE3) pre-incubated for 2 mins followed by alpha-ketoglutarate addition using dansylGlyProProGlyOEt substrate in Tris-HCl buffer at pH 7.8 at 30 degC by HPLC method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.21, ALogP 1.54, HBA 4, HBD 2, PSA 100.38, QED 0.85
Compound (SMILES): COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]14)OCO2
InChIKey: VXGWEUCZZKLWFB-MNBKVWIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate assessed as concentration of 5-thio-2-nitrobenzoic acid ion formed by spectrophotometric/Ellman's method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.37, ALogP 1.44, HBA 6, HBD 0, PSA 52.69, QED 0.76
Compound (SMILES): NS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: LZIKVOPNIDEBQJ-OQLLNIDSSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 expressed in Escherichia coli BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 380.22, ALogP -0.07, HBA 6, HBD 4, PSA 142.08, QED 0.31
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BJCNATUOCUEACR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Antagonist activity at mouse EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccn1)C2
InChIKey: UYZGHZBYAARSCZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2
InChIKey: NVGURAVNDMDULE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncnc1)C2
InChIKey: SRDXYULKCYBMDO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.51, ALogP 4.76, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1OC)C2
InChIKey: MBSBUVVEHDMAAL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 432.55, ALogP 5.38, HBA 6, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cn1
InChIKey: KLVVZVZZLSXXGK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 432.55, ALogP 5.38, HBA 6, HBD 0, PSA 43.82, QED 0.42
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(=O)[nH]c1)C2
InChIKey: WQJULPTVLDKHSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.52, ALogP 4.66, HBA 5, HBD 1, PSA 54.56, QED 0.52
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccc1)C2
InChIKey: XYQBCUUUCJQFJN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.53, ALogP 5.97, HBA 4, HBD 0, PSA 21.7, QED 0.42
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(Cl)cc1)C2
InChIKey: PBXMQRKSHFFVLO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.98, ALogP 6.62, HBA 4, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(C)cc1)C2
InChIKey: HFEHWYKTDLFPIN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.56, ALogP 6.28, HBA 4, HBD 0, PSA 21.7, QED 0.39
Compound (SMILES): COc1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cc1
InChIKey: APJHQPWHZVSVJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 5.98, HBA 5, HBD 0, PSA 30.93, QED 0.39
Compound (SMILES): COC(=O)c1ccc(CN2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)cc1
InChIKey: ZDGQNGQVIWRYRA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.57, ALogP 5.76, HBA 6, HBD 0, PSA 48, QED 0.36
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(C#N)cc1)C2
InChIKey: LKTPOROUTWFBMT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.54, ALogP 5.84, HBA 5, HBD 0, PSA 45.49, QED 0.41