lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: OEJKJSOGQPAPOY-VWLOTQADSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.49, ALogP 6.84, HBA 5, HBD 2, PSA 79.8, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UTVBIOYKIWRMTJ-SANMLTNESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.52, ALogP 7.23, HBA 5, HBD 2, PSA 79.8, QED 0.18
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCc2ccccc2)c2ccccc2)c1Cl
InChIKey: ZQLCVGPHDBKVCL-QFIPXVFZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 464.4, ALogP 6.1, HBA 5, HBD 2, PSA 62.73, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: XHEBRDAHHAOHLN-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.43, ALogP 6.14, HBA 5, HBD 2, PSA 62.73, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: DETOUWRFPMAESD-DEOSSOPVSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.45, ALogP 6.53, HBA 5, HBD 2, PSA 62.73, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UZZVALJVPJZKDU-VWLOTQADSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.48, ALogP 6.92, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: KGNTWFMEZAEKMD-SANMLTNESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.51, ALogP 7.31, HBA 5, HBD 2, PSA 62.73, QED 0.19
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UBJOTBARWOGPMC-MHZLTWQESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.54, ALogP 7.7, HBA 5, HBD 2, PSA 62.73, QED 0.17
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(O)cc2)c2ccccc2)c1Cl
InChIKey: LWZQVTFKRIYOLA-VWLOTQADSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 522.48, ALogP 6.63, HBA 6, HBD 3, PSA 82.96, QED 0.19
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(Cl)cc2)c2ccccc2)c1Cl
InChIKey: BXCHXSORJPOPIY-VWLOTQADSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 540.93, ALogP 7.57, HBA 5, HBD 2, PSA 62.73, QED 0.19
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc(C#N)cc2)c2ccccc2)c1Cl
InChIKey: PZULZLKLPURNST-SANMLTNESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 531.49, ALogP 6.79, HBA 6, HBD 2, PSA 86.52, QED 0.21
Compound (SMILES): CCCOc1ccc(CCCCN[C@@H](CNc2nc(-c3ccc(Cl)cn3)nc(C)c2Cl)c2ccccc2)cc1
InChIKey: XZJRLGOVFBBLFD-NDEPHWFRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 564.56, ALogP 7.71, HBA 6, HBD 2, PSA 71.96, QED 0.15
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccco2)c2ccccc2)c1Cl
InChIKey: LKZOEGULSZHBLG-QHCPKHFHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 496.44, ALogP 6.51, HBA 6, HBD 2, PSA 75.87, QED 0.23
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2cccs2)c2ccccc2)c1Cl
InChIKey: RQIDBYJDMXKKMQ-QHCPKHFHSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.51, ALogP 6.98, HBA 6, HBD 2, PSA 62.73, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCc2ccc3ccccc3n2)c2ccccc2)c1Cl
InChIKey: QSHFFYGHXXOIKZ-NDEPHWFRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.53, ALogP 7.47, HBA 6, HBD 2, PSA 75.62, QED 0.16
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCn2cccc2)c2ccccc2)c1Cl
InChIKey: KXVYPIFTGVUHIX-QHCPKHFHSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant GST-6XHis-tagged full-length cytosolic METAP2 expressed in cabbage looper BTI-TN-5B1-4 cells using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.46, ALogP 6.18, HBA 6, HBD 2, PSA 67.66, QED 0.24
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCc2ccccc2)c2ccccc2)c1Cl
InChIKey: BIYGKGWPQHRVJY-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.41, ALogP 6.98, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: YHONDVDFCSNITI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 477.44, ALogP 7.37, HBA 4, HBD 1, PSA 50.7, QED 0.27
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UMYSFRKZNJWCIX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.47, ALogP 7.76, HBA 4, HBD 1, PSA 50.7, QED 0.23
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NCC(CCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: QJEVRTKPWCMUAX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant full-length cytosolic METAP1 expressed in Escherichia coli BL21(DE3) using Met-Pro-p-nitroanilide as substrate after 20 mins by spectrophotometric analysis in presence of Bacillus coagulans GST-tagged proline iminopeptidase
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 505.49, ALogP 8.15, HBA 4, HBD 1, PSA 50.7, QED 0.21
Compound (SMILES): Cc1c(OCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GFPKLZJTGXCXCI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 349.43, ALogP 4.24, HBA 4, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): Cc1c(OCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: PHWLRVAQNSVPJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 363.46, ALogP 4.63, HBA 4, HBD 0, PSA 42.68, QED 0.6
Compound (SMILES): Cc1c(OCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: YDMIIIPMEYJFFO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 0, PSA 42.68, QED 0.54
Compound (SMILES): Cc1c(OCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: BRXJBYCPWWKBGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.51, ALogP 5.41, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): Cc1c(OCCCCCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: CEZZKAHZNNVPOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.54, ALogP 5.8, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1c(OCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: TYFJTPBIWREAAP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: HJPZKRAXGGLLCM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 670.79, ALogP 9.14, HBA 7, HBD 1, PSA 85.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: YSIIKSBQGZWJKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 674.75, ALogP 9.04, HBA 7, HBD 1, PSA 85.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: NDHAEGOOGOUGQD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 674.75, ALogP 9.04, HBA 7, HBD 1, PSA 85.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: RLOWINIQUHNWJO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 691.2, ALogP 9.55, HBA 7, HBD 1, PSA 85.81, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5cccc(Cl)c5)nc5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: MMLHZEYVLDVWPX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) after 30 mins by HTRF assay
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 705.23, ALogP 9.8, HBA 7, HBD 1, PSA 85.81, QED 0.13
Compound (SMILES): CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C=O)=C\C[C@H]32)O1
InChIKey: MDYSLOGZXCWLSL-MUKMEUIDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMGR using HMGCoA as substrate measured after 15 mins in presence of NADPH by UV microplate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.54, ALogP 5.21, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cc1c(OCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: AXLCIPJFRQULIP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 391.51, ALogP 5.41, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cc1c(OCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: YXQKMQFSGNZWHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 5.8, HBA 4, HBD 0, PSA 42.68, QED 0.47
Compound (SMILES): Cc1c(OCCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: BDFXZHLXKUDFHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 419.57, ALogP 6.19, HBA 4, HBD 0, PSA 42.68, QED 0.41
Compound (SMILES): Cc1c(OCCCCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: DWHIUIXHPDJNKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 433.59, ALogP 6.58, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cc1c(OCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: RHIDSCLGNKDOQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 379.46, ALogP 3.6, HBA 5, HBD 1, PSA 62.91, QED 0.73
Compound (SMILES): Cc1c(OCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: YUMJJAGCNNWOJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.48, ALogP 3.99, HBA 5, HBD 1, PSA 62.91, QED 0.64
Compound (SMILES): Cc1c(OCCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: UKTJXSFOAKCFCY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.51, ALogP 4.38, HBA 5, HBD 1, PSA 62.91, QED 0.59
Compound (SMILES): Cc1c(OCCCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: WWCCBBVMJQCXNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 421.54, ALogP 4.77, HBA 5, HBD 1, PSA 62.91, QED 0.53
Compound (SMILES): Cc1c(OCCCCCCN2CCC(O)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: KNVRTFGEXWYNHE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 435.56, ALogP 5.16, HBA 5, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): Cc1c(OCCCCN2CCCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: JTLGJFBDQUBICH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 5.41, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): Cc1c(OCCCCCN2CCCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: FEBATDALCUAQCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.54, ALogP 5.8, HBA 4, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): Cc1c(OCCCCN2CCN(C)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: KZASLSLPFQAZRC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.53, ALogP 4.17, HBA 5, HBD 0, PSA 45.92, QED 0.55
Compound (SMILES): Cc1c(OCCCCCN2CCN(C)CC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: APTXIDCPFDQWLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 420.55, ALogP 4.56, HBA 5, HBD 0, PSA 45.92, QED 0.5
Compound (SMILES): CCN(CC)CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C
InChIKey: ZPMMPPBRCTWMHF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 379.5, ALogP 5.27, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): CCN(CC)CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C
InChIKey: LYXYENKXUDZGBB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.53, ALogP 5.66, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1c(OCCCCN(C)C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: JKJRTNOOSNWMJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 4.49, HBA 4, HBD 0, PSA 42.68, QED 0.59
Compound (SMILES): Cc1c(OCCCCCN(C)C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: REFAZYLZAXUBGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 365.47, ALogP 4.88, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cc1c(OCCCCN2CCOCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: RONHWZKWQSMGNP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.48, ALogP 4.26, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): Cc1c(OCCCCCN2CCOCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: AUTKMUGYKXZGTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.51, ALogP 4.65, HBA 5, HBD 0, PSA 51.91, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1CCCN1CCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C
InChIKey: VDOKFMFBTXCKMK-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 435.52, ALogP 4.56, HBA 6, HBD 0, PSA 68.98, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1CCCN1CCCCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1C
InChIKey: AGNFQCKJPUBONH-QFIPXVFZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 449.55, ALogP 4.95, HBA 6, HBD 0, PSA 68.98, QED 0.34
Compound (SMILES): Cc1c(O)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: APZPBTFVVAFVHI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate incubated for 6 mins prior to substrate addition measured after 60 to 180 secs by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: PDSXOKWGOMWNSE-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN in human ES-2 cells using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by UV-Vis spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 279.34, ALogP 1.41, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: IDYCTSRIESQCJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 639.33, ALogP 10.87, HBA 4, HBD 3, PSA 66.05, QED 0.1
Compound (SMILES): NCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: KWXUIRXYJSLLKC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 65.8 nM (pChEMBL 7.179999828338623)
Descriptors: MW 303.84, ALogP 3.92, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): NCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: NQBUHPRIALYKMD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 317.86, ALogP 4.31, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LJSPSBVUMABUDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 331.89, ALogP 4.7, HBA 3, HBD 2, PSA 50.94, QED 0.72
Compound (SMILES): NCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XVZVHACWRQUMRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.92, ALogP 5.09, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MGMJUEUQRDUHLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 359.95, ALogP 5.48, HBA 3, HBD 2, PSA 50.94, QED 0.58
Compound (SMILES): NCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LKSHTRXNBWUALR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 373.97, ALogP 5.87, HBA 3, HBD 2, PSA 50.94, QED 0.51
Compound (SMILES): NCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: SRAIOHPJNZNRFV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388, ALogP 6.26, HBA 3, HBD 2, PSA 50.94, QED 0.45
Compound (SMILES): NCCCCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QPXOAHOUVISREY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 416.05, ALogP 7.04, HBA 3, HBD 2, PSA 50.94, QED 0.34
Compound (SMILES): CCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: MTOKTZRTWPMQMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 302.85, ALogP 5.37, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: VFHIEHHHYFSTIU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 316.88, ALogP 5.76, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): CCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: QVWXYBWSALRXJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 7.95 nM (pChEMBL 8.100000381469727)
Descriptors: MW 344.93, ALogP 6.54, HBA 2, HBD 1, PSA 24.92, QED 0.55
Compound (SMILES): CCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: TXCAIUDLQBAWOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.96, ALogP 6.93, HBA 2, HBD 1, PSA 24.92, QED 0.49
Compound (SMILES): CCCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LYTYXSPDNBKVMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.98, ALogP 7.32, HBA 2, HBD 1, PSA 24.92, QED 0.44
Compound (SMILES): OCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ARSGUIQKWDCIOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.85, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): OCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: PHSVLIJGJJYPSH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 332.88, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: JIONKALOKBZGKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 598.19, ALogP 7.26, HBA 5, HBD 4, PSA 95.15, QED 0.13
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YDQYIAXXCQRXAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 612.22, ALogP 7.65, HBA 5, HBD 4, PSA 95.15, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XWGBBESHNNQHBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 0.299 nM (pChEMBL 9.520000457763672)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: KNXIYURWALEHNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 555.17, ALogP 8.53, HBA 4, HBD 3, PSA 66.05, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: XXELTVDCSCBVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 626.25, ALogP 8.04, HBA 5, HBD 4, PSA 95.15, QED 0.11
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: PNWRLRLEZRJJMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: LLTBLDGGEZETHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 7.39 nM (pChEMBL 8.130000114440918)
Descriptors: MW 668.33, ALogP 9.21, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YJNLZKNMMIUXMH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 30 mins prior to horseradish peroxidase, H2O2 and DETAPAC addition measured for 20 mins under ROS condition by Muraoka and Miura method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 569.19, ALogP 8.92, HBA 4, HBD 3, PSA 66.05, QED 0.15
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain-1 (unknown origin) by europium based LANCE TR-FRET assay
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): FC(F)c1nc2c(OCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QWXMIWGVRDPXHK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 546.58, ALogP 1.53, HBA 12, HBD 0, PSA 103.13, QED 0.41
Compound (SMILES): NCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GGMKDASHUMEVNZ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 490.52, ALogP 1.55, HBA 11, HBD 1, PSA 116.68, QED 0.47
Compound (SMILES): CN(C)CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XCWUPAKUQSCUGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha H1047R mutant in human HCT116 cells assessed as inhibition of AKT/PKB phosphorylation at Thr308 incubated for 15 mins prior to insulin stimulation measured after 5 mins by immunoblot analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 518.57, ALogP 2.15, HBA 11, HBD 0, PSA 93.9, QED 0.39
Compound (SMILES): FC(F)c1nc2c(OCCCN3CCOCC3)cccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXXGDTMRTPIXCH-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 560.61, ALogP 1.92, HBA 12, HBD 0, PSA 103.13, QED 0.36
Compound (SMILES): CN(C)CC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: IOTIUGYNYBMKTG-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.57, ALogP 1.12, HBA 12, HBD 1, PSA 114.13, QED 0.43
Compound (SMILES): OC(COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)CN1CCOCC1
InChIKey: CSAWVAZRNMMTSW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 576.61, ALogP 0.89, HBA 13, HBD 1, PSA 123.36, QED 0.39
Compound (SMILES): CN(C)CCNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GBBTUGFVODHLMQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.56, ALogP 1.79, HBA 11, HBD 1, PSA 96.7, QED 0.49
Compound (SMILES): NCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ARJDNQSALXPWIX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.49, ALogP 0.72, HBA 11, HBD 2, PSA 136.55, QED 0.51
Compound (SMILES): CN(C)CC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AIUJZPOHOJAKBW-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 517.54, ALogP 1.32, HBA 11, HBD 1, PSA 113.77, QED 0.49
Compound (SMILES): NCCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JXMKVTABFIPUEY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 503.51, ALogP 1.11, HBA 11, HBD 2, PSA 136.55, QED 0.48
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OTMIIELEBXHCJR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 531.57, ALogP 1.71, HBA 11, HBD 1, PSA 113.77, QED 0.46
Compound (SMILES): OCC(O)COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YCVKHDKWZXXMCB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 507.5, ALogP 0.55, HBA 12, HBD 2, PSA 131.12, QED 0.44
Compound (SMILES): NCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZARNLYIBOHXAIJ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.49, ALogP 1.16, HBA 11, HBD 1, PSA 116.68, QED 0.53
Compound (SMILES): CN(C)CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YQKQVUXNVLTSTL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3K p110delta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.54, ALogP 1.76, HBA 11, HBD 0, PSA 93.9, QED 0.45