lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
InChIKey: XZHYCSATQUPVQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 3.33, HBA 5, HBD 2, PSA 88.07, QED 0.51
Compound (SMILES): O=C(CCn1nncc1-c1cc2cccnc2[nH]1)c1c[nH]c2ncccc12
InChIKey: BTPDSHOSRBAEII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 357.38, ALogP 2.97, HBA 6, HBD 2, PSA 105.14, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: WUJRZUJJQZMYBN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 380.37, ALogP 3.48, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(OCc3cccc(-c4cc(F)cc(C(=O)O)c4)c3)cc21
InChIKey: SDTKBVWSPHTXKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.52, ALogP 5.47, HBA 5, HBD 1, PSA 73.46, QED 0.41
Compound (SMILES): COc1ccc2c(c1)n(C)c(=O)n2CC(C)(C)C
InChIKey: CDEDGCGNMLIEOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 248.33, ALogP 2.39, HBA 4, HBD 0, PSA 36.16, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3)cc21
InChIKey: OXGRLUORTBVGQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.4, ALogP 4.05, HBA 3, HBD 0, PSA 26.93, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3)nc21
InChIKey: AVNIJTATMLPIDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.39, ALogP 3.45, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3C#N)nc21
InChIKey: HVRKKTFWPIFZCO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 320.4, ALogP 3.32, HBA 5, HBD 0, PSA 63.61, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(C#N)c3)nc21
InChIKey: FCFPORGMKPYNKM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 320.4, ALogP 3.32, HBA 5, HBD 0, PSA 63.61, QED 0.73
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(C#N)cc3)nc21
InChIKey: ZWORKOVDUVHTKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.4, ALogP 3.32, HBA 5, HBD 0, PSA 63.61, QED 0.73
Compound (SMILES): Cc1ccccc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: SJMODLKLFYLWBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.41, ALogP 3.76, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1cccc(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)c1
InChIKey: UONDMYJWYPWEDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 309.41, ALogP 3.76, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc(-c2ccc3c(n2)n(C)c(=O)n3CC(C)(C)C)cc1
InChIKey: QGOWPLLCVJGEON-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 309.41, ALogP 3.76, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3F)nc21
InChIKey: MLVYLIFNYBUDPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.38, ALogP 3.59, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: QARCPHRGRGGQCL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 325.41, ALogP 3.46, HBA 5, HBD 0, PSA 49.05, QED 0.74
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3S(C)(=O)=O)nc21
InChIKey: BWCMNAKNXPLVSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 4624 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.48, ALogP 2.85, HBA 6, HBD 0, PSA 73.96, QED 0.71
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(S(C)(=O)=O)c3)nc21
InChIKey: AAXUJXGZIUCCTL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 373.48, ALogP 2.85, HBA 6, HBD 0, PSA 73.96, QED 0.71
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(S(C)(=O)=O)cc3)nc21
InChIKey: BRCXHVAMPGLIAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.48, ALogP 2.85, HBA 6, HBD 0, PSA 73.96, QED 0.71
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3cccc(CO)c3)nc21
InChIKey: YEJXGVRULNFIIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 325.41, ALogP 2.94, HBA 5, HBD 1, PSA 60.05, QED 0.81
Compound (SMILES): Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccc(CO)cc3)nc21
InChIKey: ZTAMWONLUMEXAJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 325.41, ALogP 2.94, HBA 5, HBD 1, PSA 60.05, QED 0.81
Compound (SMILES): Cc1ccc(CO)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C
InChIKey: DWXLBPCMGAGPJI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human mGluR2 expressed in CHO cells preincubated for 5 mins followed by stimulation with EC20 concentration of glutamate for 3 mins by FLIPR assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 339.44, ALogP 3.25, HBA 5, HBD 1, PSA 60.05, QED 0.8
Compound (SMILES): Cc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1C
InChIKey: OHCMBYBSFAJCOD-AWEZNQCLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes preincubated for 5 mins before L-leu-p-nitroanilide substrate addition for 30 mins by plate reader analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 307.39, ALogP 2.02, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Nc1nc(-c2ccccc2)nn1-c1ncnc2ccccc12
InChIKey: VAGVRGCLFQWPLJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 288.31, ALogP 2.46, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2ccccc12
InChIKey: GUQUFGYMZVYYFU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.3, ALogP 1.85, HBA 7, HBD 1, PSA 95.4, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(N)n(-c3ncnc4ccccc34)n2)cc1
InChIKey: MMZQQABYVRYLSC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 318.34, ALogP 2.47, HBA 7, HBD 1, PSA 91.74, QED 0.62
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1-c1ncnc2ccccc12
InChIKey: VVTWSKWCTKZCGO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.76, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccc2)nn1-c1ncnc2cc(Cl)ccc12
InChIKey: YQCYGIAATKKLPD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 322.76, ALogP 3.11, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(Cl)ccc12
InChIKey: TVLWPCKKRXODOA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 323.75, ALogP 2.51, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(N)n(-c3ncnc4cc(Cl)ccc34)n2)cc1
InChIKey: YSMQTSQELPAIDR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.79, ALogP 3.12, HBA 7, HBD 1, PSA 91.74, QED 0.61
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1-c1ncnc2cc(Cl)ccc12
InChIKey: NXDHGCDMPADRKA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.2, ALogP 3.77, HBA 6, HBD 1, PSA 82.51, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(Cl)c([N+](=O)[O-])cc12
InChIKey: PEVYPBMTSOPFNI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.74, ALogP 2.42, HBA 9, HBD 1, PSA 138.54, QED 0.43
Compound (SMILES): Nc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1Cl
InChIKey: LQRBKZGBFYFJGS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.76, ALogP 2.09, HBA 8, HBD 2, PSA 121.42, QED 0.54
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1[N+](=O)[O-]
InChIKey: JGBQASPUZZDPJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 364.33, ALogP 1.77, HBA 10, HBD 1, PSA 147.77, QED 0.42
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1N
InChIKey: ZVYPUMKJRINKBC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 334.34, ALogP 1.45, HBA 9, HBD 2, PSA 130.65, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(N3CCNCC3)c([N+](=O)[O-])cc12
InChIKey: QXCWBJRIZHSNHP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 418.42, ALogP 1.17, HBA 11, HBD 2, PSA 153.81, QED 0.36
Compound (SMILES): COc1ccc2ncnc(-n3nc(-c4ccccn4)nc3N)c2c1
InChIKey: YZHNGWFSRMTSEL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 319.33, ALogP 1.86, HBA 8, HBD 1, PSA 104.63, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(OC(F)(F)F)ccc12
InChIKey: RQARRAKSVNUQTE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 373.3, ALogP 2.75, HBA 8, HBD 1, PSA 104.63, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc(F)c(F)cc12
InChIKey: AYLKOCPUGNHJMY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.28, ALogP 2.13, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): Nc1nc(-c2ccccn2)nn1-c1ncnc2cc3c(cc12)OCCO3
InChIKey: BOVRCKLQEIRDJI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 347.34, ALogP 1.63, HBA 9, HBD 1, PSA 113.86, QED 0.58
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4cccnc4)nc3N)c2cc1OC
InChIKey: BSSZKJAJHXRISB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccncc4)nc3N)c2cc1OC
InChIKey: HIKFNYCOMWJFCU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccc4)nc3N)c2cc1OC
InChIKey: AOIUVVGUSVLVNO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.37, ALogP 2.48, HBA 8, HBD 1, PSA 100.97, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(N)n(-c3ncnc4cc(OC)c(OC)cc34)n2)cc1
InChIKey: OSLTZDMHTAYQIY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 378.39, ALogP 2.49, HBA 9, HBD 1, PSA 110.2, QED 0.56
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccc(Cl)cc4)nc3N)c2cc1OC
InChIKey: BJEWLDSERODQTA-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.81, ALogP 3.13, HBA 8, HBD 1, PSA 100.97, QED 0.58
Compound (SMILES): COc1cc2ncnc(-n3nc(C4CCCCC4)nc3N)c2cc1OC
InChIKey: GRCBGLUHDWRHOE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 354.41, ALogP 2.86, HBA 8, HBD 1, PSA 100.97, QED 0.77
Compound (SMILES): NOCc1cccc(Cl)c1
InChIKey: NMYFFUUIFUDPRN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 157.6, ALogP 1.73, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DJHIZIOQTHXIOT-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.48, ALogP 4.36, HBA 3, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CDHQNGWIRVRVRH-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.51, ALogP 4.75, HBA 3, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FHGQJVFGNAYUNC-WUKNDPDISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 399.54, ALogP 5.14, HBA 3, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QBMDQOJQCOMMRW-WEKQWVTASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 397.52, ALogP 4.91, HBA 3, HBD 2, PSA 54.02, QED 0.34
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: CFZGEZVGCNQJFD-QKRAZLJLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.55, ALogP 5.3, HBA 3, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: OMEJVQRHCVMRRZ-XZQGCELNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425.58, ALogP 5.69, HBA 3, HBD 2, PSA 54.02, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IJEWPSSJVJCYAN-ZRDIBKRKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 415.49, ALogP 4.08, HBA 5, HBD 2, PSA 72.48, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HTCKBMMBYXSBOL-ACCUITESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 429.52, ALogP 4.47, HBA 5, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IGKRXQZQFJSDCT-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.55, ALogP 4.86, HBA 5, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FMHYOMVLBAPLMU-VIKAGGQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.53, ALogP 4.64, HBA 5, HBD 2, PSA 72.48, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IJTIBWLFWBPDNR-CXHUGHNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.56, ALogP 5.03, HBA 5, HBD 2, PSA 72.48, QED 0.28
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HCFKBWAYUYFTIL-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 431.54, ALogP 4.37, HBA 5, HBD 2, PSA 72.48, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: HILZEPHOVAWSFA-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.56, ALogP 4.76, HBA 5, HBD 2, PSA 72.48, QED 0.37
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)cc1OC
InChIKey: GOPLVPOSBVBWBQ-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.59, ALogP 5.15, HBA 5, HBD 2, PSA 72.48, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NOUVELBCBLNLDH-VIKAGGQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 4, PSA 94.48, QED 0.19
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NQCZBXLKMMDJHL-CXHUGHNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 15 mins followed by addition of acetylcholine iodide as substrate by Ellman's assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 443.55, ALogP 4.71, HBA 5, HBD 4, PSA 94.48, QED 0.18
Compound (SMILES): COc1cccc(COC(=O)c2sccc2OC2CCNCC2)c1
InChIKey: ZTDXLQOIZQKRIE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum N-myristoyltransferase by fluorescence analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 3.24, HBA 6, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): COc1cccc(COC(=O)c2ccccc2OC2CCNCC2)c1
InChIKey: YGUSTPDWPLXSBE-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Binding affinity to Plasmodium falciparum N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 341.41, ALogP 3.18, HBA 5, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): COc1cccc(Cc2noc(-c3cccc(OC)c3OC3CCNCC3)n2)c1
InChIKey: LMLJWCIIMLJGMG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.46, ALogP 3.48, HBA 7, HBD 1, PSA 78.64, QED 0.66
Compound (SMILES): COc1cccc(Cc2noc(-c3cccc(C)c3OC3CCNCC3)n2)c1
InChIKey: WPRFZOONAKIGSY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 379.46, ALogP 3.78, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(C)cc3OC3CCNCC3)n2)c1
InChIKey: KRGFKZNFKAIIIH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 379.46, ALogP 3.78, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3ccc(Br)cc3OC3CCNCC3)n2)c1
InChIKey: QPAXYACBDBFLQX-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.33, ALogP 4.23, HBA 6, HBD 1, PSA 69.41, QED 0.61
Compound (SMILES): COc1cccc(Cc2noc(-c3cc(C)ccc3OC3CCNCC3)n2)c1
InChIKey: CXJBFZGSQFTPFR-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 379.46, ALogP 3.78, HBA 6, HBD 1, PSA 69.41, QED 0.7
Compound (SMILES): COc1cccc(Cc2noc(-c3cc(Cl)ccc3OC3CCNCC3)n2)c1
InChIKey: GFEXEPHGFJJRDA-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.88, ALogP 4.12, HBA 6, HBD 1, PSA 69.41, QED 0.67
Compound (SMILES): COc1cccc(Cc2noc(-c3cc(OC)ccc3OC3CCNCC3)n2)c1
InChIKey: IRSZCJPWSXSRDC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Binding affinity to human N-myristoyltransferase by fluorescence analysis
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.46, ALogP 3.48, HBA 7, HBD 1, PSA 78.64, QED 0.66
Compound (SMILES): Cc1nn(C)c(C)c1Cc1nnc(-c2cc(Cl)ccc2OC2CCNCC2)o1
InChIKey: AYWNZLSZEHOECC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5S8
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged Leishmania major NMT (11 to 421 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 401.9, ALogP 3.46, HBA 7, HBD 1, PSA 78, QED 0.7
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Cl)sc2nc3c(cc12)CCCCCC3
InChIKey: LOCUPUCGSDKJSM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human N-terminal His-tagged TDP1 (1824 bp) expressed in Escherichia coli BL21(DE3) cells using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by RT-PCR method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.92, ALogP 5.44, HBA 4, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(cc12)CCCCCC3
InChIKey: CJMQFZUZDYKTKV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human N-terminal His-tagged TDP1 (1824 bp) expressed in Escherichia coli BL21(DE3) cells using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by RT-PCR method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.47, ALogP 5.81, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc3c(cc12)CCC3
InChIKey: FKIYOHGPYAEZLZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human N-terminal His-tagged TDP1 (1824 bp) expressed in Escherichia coli BL21(DE3) cells using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by RT-PCR method
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 377.39, ALogP 4.64, HBA 4, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc3c(cc12)C(=O)CC3
InChIKey: OKYOVVYIHGQAOV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human N-terminal His-tagged TDP1 (1824 bp) expressed in Escherichia coli BL21(DE3) cells using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by RT-PCR method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.37, ALogP 4.28, HBA 5, HBD 2, PSA 85.08, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC3
InChIKey: OOELREAJRFALHT-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human N-terminal His-tagged TDP1 (1824 bp) expressed in Escherichia coli BL21(DE3) cells using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C-BHQ1)-3' as substrate measured every 1 min by RT-PCR method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 371.85, ALogP 4.22, HBA 5, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OC
InChIKey: UYHKPWBWEXXTRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.44, ALogP 5.15, HBA 4, HBD 0, PSA 38.77, QED 0.65
Compound (SMILES): O=C(Cc1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PYCZOGYSNHGOEX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.86, ALogP 5.71, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: SSOOALFUMBNHRK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.88, ALogP 6.1, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): COc1cccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c1
InChIKey: AQAZJOFHIHBSHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 60 to 300 sec by Ellman's method
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 367.86, ALogP 5.79, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCOc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1
InChIKey: JOVXMQBAGDLGPL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.56, ALogP 4.27, HBA 7, HBD 1, PSA 77, QED 0.44
Compound (SMILES): Cc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1
InChIKey: YHTIXZDDJXFINO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 384.53, ALogP 4.18, HBA 6, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)n1
InChIKey: BIOAKZSNNSQEQI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 404.95, ALogP 4.52, HBA 6, HBD 1, PSA 67.77, QED 0.48
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)cc1
InChIKey: HHERPCPAUOAQJG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.53, ALogP 4.18, HBA 6, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): COc1ccc(Cc2cnc(NC(=O)C(C)Sc3nc(C)cc(C)n3)s2)cc1
InChIKey: UAXRDCVBYWKCGT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 414.56, ALogP 4.27, HBA 7, HBD 1, PSA 77, QED 0.46
Compound (SMILES): O=C(CSc1ncccn1)Nc1ncc(Cc2ccccc2)s1
InChIKey: HBJULFGRSWDQMB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 342.45, ALogP 3.25, HBA 6, HBD 1, PSA 67.77, QED 0.55
Compound (SMILES): Cc1cc(C)nc(SC(C)C(=O)Nc2ncc(Cc3ccc(-c4ccccc4)cc3)s2)n1
InChIKey: RHQUGGUHFWCOLB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal his6-tagged human SIRT2 (25 to 389 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 460.63, ALogP 5.93, HBA 6, HBD 1, PSA 67.77, QED 0.27
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1cccnc1)C3
InChIKey: UEJBOCXPGHSONP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using RHKK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): N#C/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12
InChIKey: SVENPFFEMUOOGK-KAMYIIQDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 by fluorometric assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.28, ALogP 6.35, HBA 4, HBD 1, PSA 78.92, QED 0.3
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC1=O
InChIKey: NDUUNQKKPFVRKN-OYMARRMVSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2039.19
Compound (SMILES): COc1cccc(NC2=NC(N)=NC3(CCCC3)N2)c1
InChIKey: VYJMCHWETYPVLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 273.34, ALogP 1.65, HBA 6, HBD 3, PSA 84.03, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: IQDAWMWSGXPSNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 329.4, ALogP 2.21, HBA 7, HBD 3, PSA 101.1, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(NC)=NC3(CCCCC3)N2)c1
InChIKey: HEOXYJVVVNWPBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 343.43, ALogP 2.47, HBA 7, HBD 3, PSA 87.11, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc(NC2=NC(N(C)C)=NC3(CCCCC3)N2)c1
InChIKey: XMHPSFHTLVKATH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 284.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.46, ALogP 2.81, HBA 7, HBD 2, PSA 78.32, QED 0.81
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cccc(Br)c2)=N1
InChIKey: DDIYHVZHGLOJAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 336.24, ALogP 2.8, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2ccccc2)=N1
InChIKey: STHMLNPMOYGEJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 1641.3 nM (pChEMBL 5.789999961853027)
Descriptors: MW 257.34, ALogP 2.03, HBA 5, HBD 3, PSA 74.8, QED 0.72
Compound (SMILES): CCCC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: KLNQRDTZTYDDCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 327.43, ALogP 3.02, HBA 6, HBD 3, PSA 91.87, QED 0.74
Compound (SMILES): CCNC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: MWRXFEODZOVBTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 328.42, ALogP 1.78, HBA 6, HBD 4, PSA 103.9, QED 0.68
Compound (SMILES): CCCOC(=O)c1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: QFWZEIFNBMFODA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 343.43, ALogP 2.6, HBA 7, HBD 3, PSA 101.1, QED 0.73
Compound (SMILES): Cc1ccc(NC2=NC(N)=NC3(CCCCC3)N2)cc1
InChIKey: ATHVBUBNYPMQAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 485.9 nM (pChEMBL 6.309999942779541)
Descriptors: MW 271.37, ALogP 2.34, HBA 5, HBD 3, PSA 74.8, QED 0.73
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2ccc(Cl)cc2)=N1
InChIKey: YAARVULYILDNGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 291.79, ALogP 2.69, HBA 5, HBD 3, PSA 74.8, QED 0.74
Compound (SMILES): Cl.NCC1CC1c1c(OCCF)ccc(F)c1F
InChIKey: MKDIHNLGIBZCHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 245.24, ALogP 2.38, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=CCOc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: YASCELUJQFTHGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 239.26, ALogP 2.59, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): COc1cc(F)c(Cl)cc1C1CC1CN.Cl
InChIKey: MJLDXOHMJFYWSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 229.68, ALogP 2.55, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1ccc(F)c(F)c1C1CC1CN.Cl
InChIKey: MSCOUTAOTYHWQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5HT2C-INI receptor expressed in Flp-In-293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 213.23, ALogP 2.04, HBA 2, HBD 1, PSA 35.25, QED 0.83