lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCN(C(=O)CO)CC5)cccc43)n2)CC1
InChIKey: NGOYZSBSNHRWEM-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.65, ALogP 1.33, HBA 9, HBD 3, PSA 132.69, QED 0.42
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCCCC5)cccc43)n2)CC1
InChIKey: BBPWMHYCJRYYFV-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.63, ALogP 3.68, HBA 7, HBD 2, PSA 92.15, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)C5)cccc43)n2)CC1
InChIKey: YIVZAUQCWPPATQ-GAZRBOARSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.69, ALogP 2.32, HBA 9, HBD 2, PSA 126.29, QED 0.47
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(OCC5CCS(=O)(=O)C5)cccc43)n2)CC1
InChIKey: AHYIIKWTYMCFNB-YIQCUVMYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 533.68, ALogP 2.51, HBA 9, HBD 2, PSA 132.28, QED 0.45
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2cnn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: SSWFFPALFQMQLE-QAQDUYKDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.6, ALogP 2.54, HBA 9, HBD 2, PSA 113.24, QED 0.58
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1
InChIKey: VUQJMYORHRVTLM-IYARVYRRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.61, ALogP 3.15, HBA 8, HBD 2, PSA 100.35, QED 0.59
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: GKDIRDHQIHCEGG-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.66, ALogP 3.29, HBA 8, HBD 2, PSA 109.22, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@](C)(O)CC3)n2)CC1
InChIKey: GZFOTMBQLVXWAV-HMRCJKRNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 483.64, ALogP 3.54, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ncc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: UQNQOFSEHBSJGK-WGSAOQKQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.66, ALogP 3.36, HBA 10, HBD 1, PSA 119.31, QED 0.46
Compound (SMILES): CCOC(=O)[C@H]1CC[C@H](Nc2nccc(-n3ccc4c(N5CCC(S(C)(=O)=O)CC5)cccc43)n2)CC1
InChIKey: DICUPAQYEVZWMP-MXVIHJGJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 525.68, ALogP 3.97, HBA 9, HBD 1, PSA 106.42, QED 0.46
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCC(O)CC4)CC3)n2)CC1
InChIKey: BKDFUBKUTUBYSW-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 580.76, ALogP 3.39, HBA 9, HBD 2, PSA 120.66, QED 0.46
Compound (SMILES): CCOC1CCN(C(=O)[C@H]2CC[C@H](Nc3nccc(-n4ccc5c(N6CCC(S(C)(=O)=O)CC6)cccc54)n3)CC2)C1
InChIKey: FVPQKFPGPOAQPF-IHJHTLIFSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by microplate scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.78, ALogP 4.04, HBA 9, HBD 1, PSA 109.66, QED 0.42
Compound (SMILES): CS(=O)(=O)C1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](C(=O)N4CCn5cnnc5C4)CC3)n2)CC1
InChIKey: DESXXRVFAOVNTC-HZCBDIJESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: In Vitro Inhibition Assay: JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 603.75, ALogP 3.04, HBA 11, HBD 1, PSA 131.14, QED 0.35
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NC(=O)CCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: ZPDZEKYMDZYYJD-NRFANRHFSA-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: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 480.02, ALogP 3.07, HBA 7, HBD 3, PSA 95.07, QED 0.43
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: QFUCQQDZDHXNRY-NRFANRHFSA-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: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.07, ALogP 2.48, HBA 8, HBD 3, PSA 112.14, QED 0.38
Compound (SMILES): Cc1nc(-c2ccccn2)nc(NC[C@H](NS(=O)(=O)CCN2CCN(CCO)CC2)c2ccccc2)c1Cl
InChIKey: CTTDEOXNVFGLFZ-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: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 560.12, ALogP 2.18, HBA 9, HBD 3, PSA 123.58, QED 0.31
Compound (SMILES): COc1cccc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)n1
InChIKey: BYIRXFDIJRLJDH-QFIPXVFZSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2cccc(Cl)n2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: QWODNELMNXBHBK-NRFANRHFSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(F)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: OGUUREAHYUUHTJ-QFIPXVFZSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 512.03, ALogP 3.59, HBA 7, HBD 3, PSA 95.07, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: JGXOZNCHCVPPRF-QFIPXVFZSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 528.49, ALogP 4.11, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(Br)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: LQYXBGTXPLGZCE-QFIPXVFZSA-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 572.94, ALogP 4.22, HBA 7, HBD 3, PSA 95.07, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: GANWDTIDWJRKEZ-QFIPXVFZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 539.04, ALogP 3.36, HBA 9, HBD 3, PSA 138.21, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(N(C)C)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: PLSOHYMTXJFTJD-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 537.11, ALogP 3.52, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): Cc1nc(-c2ccc(N3CCCC3)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIKey: ZNMJIFZLXAVFEM-SANMLTNESA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 563.15, ALogP 4.06, HBA 8, HBD 3, PSA 98.31, QED 0.32
Compound (SMILES): COc1ccnc(-c2nc(C)c(Cl)c(NC[C@H](NC(=O)CCCN3CCNCC3)c3ccccc3)n2)c1
InChIKey: PWPQIEUUVHPJDV-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 524.07, ALogP 3.46, HBA 8, HBD 3, PSA 104.3, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)Cc2ccccc2)c2ccccc2)c1Cl
InChIKey: BIUBUFSWUJIKQR-QFIPXVFZSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 492.41, ALogP 5.67, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCc2ccccc2)c2ccccc2)c1Cl
InChIKey: IWPKHWAHQNLSRO-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.44, ALogP 6.06, HBA 5, HBD 2, PSA 79.8, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: QZLKLWALIASERX-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.46, ALogP 6.45, HBA 5, HBD 2, PSA 79.8, QED 0.25
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: OEJKJSOGQPAPOY-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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 = 670 nM (pChEMBL 6.170000076293945)
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 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 = 220 nM (pChEMBL 6.659999847412109)
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 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 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](NCCCCc2ccccc2)c2ccccc2)c1Cl
InChIKey: UZZVALJVPJZKDU-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 = 200 nM (pChEMBL 6.699999809265137)
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 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 = 780 nM (pChEMBL 6.110000133514404)
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 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 = 710 nM (pChEMBL 6.150000095367432)
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(C#N)cc2)c2ccccc2)c1Cl
InChIKey: PZULZLKLPURNST-SANMLTNESA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 531.49, ALogP 6.79, HBA 6, HBD 2, PSA 86.52, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NCCCCn2cccc2)c2ccccc2)c1Cl
InChIKey: KXVYPIFTGVUHIX-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.46, ALogP 6.18, HBA 6, HBD 2, PSA 67.66, QED 0.24
Compound (SMILES): Cc1c(OCCN2CCCC2)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: GFPKLZJTGXCXCI-UHFFFAOYSA-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 = 2040 nM (pChEMBL 5.690000057220459)
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: 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 = 952 nM (pChEMBL 6.019999980926514)
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: 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 = 238 nM (pChEMBL 6.619999885559082)
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: 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 = 243 nM (pChEMBL 6.610000133514404)
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: 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 = 764 nM (pChEMBL 6.119999885559082)
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: 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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 0, PSA 42.68, QED 0.63
Compound (SMILES): Cc1c(OCCCN2CCCCC2C)ccc2c(=O)cc(-c3ccccc3)oc12
InChIKey: AXLCIPJFRQULIP-UHFFFAOYSA-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 = 590 nM (pChEMBL 6.230000019073486)
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: 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 = 225 nM (pChEMBL 6.650000095367432)
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: 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 = 216 nM (pChEMBL 6.670000076293945)
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: 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 = 1890 nM (pChEMBL 5.71999979019165)
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: 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 = 1830 nM (pChEMBL 5.739999771118164)
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: 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 = 2940 nM (pChEMBL 5.53000020980835)
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: 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 = 607 nM (pChEMBL 6.21999979019165)
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: 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 = 604 nM (pChEMBL 6.21999979019165)
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: 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 = 3150 nM (pChEMBL 5.5)
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: 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 = 234 nM (pChEMBL 6.630000114440918)
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: 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 = 329 nM (pChEMBL 6.480000019073486)
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: 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 = 1660 nM (pChEMBL 5.78000020980835)
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: 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 = 1870 nM (pChEMBL 5.730000019073486)
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: 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 = 130 nM (pChEMBL 6.889999866485596)
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: 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 = 264 nM (pChEMBL 6.579999923706055)
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: 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 = 328 nM (pChEMBL 6.480000019073486)
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: 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 = 210 nM (pChEMBL 6.679999828338623)
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: 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 = 2880 nM (pChEMBL 5.539999961853027)
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: 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 = 8630 nM (pChEMBL 5.059999942779541)
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: 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 = 3820 nM (pChEMBL 5.420000076293945)
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: 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 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: 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 = 87050 nM (pChEMBL 4.059999942779541)
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), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV-Vis spectrophotometry
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
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 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 = 1.22 nM (pChEMBL 8.90999984741211)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 0.932 nM (pChEMBL 9.029999732971191)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 0.648 nM (pChEMBL 9.1899995803833)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
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 using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
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: Binding affinity to human BRD4 bromodomain 2 by isothermal titration calorimetry
Measurement: Kd = 303 nM (pChEMBL 6.519999980926514)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant PI3K p110beta/p85alpha (unknown origin) using phosphotidylinositol as susbstrate after 1 hr by thin layer paper chromatographic analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.52, ALogP 1.55, HBA 11, HBD 1, PSA 116.68, QED 0.47