lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCCC3)c3ncnc(N)c23)cc1OC
InChIKey: HKWNGVFHUCRTTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 367.45, ALogP 3.99, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: LCQAIZAFSOZWRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.39, ALogP 2.68, HBA 8, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1
InChIKey: AXQKJTHCYRYSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 319.37, ALogP 3.16, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(O)ccc3c2)c2c(N)ncnc21
InChIKey: JCMWWPAJCOQLAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 319.37, ALogP 3.52, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3nc2Cl)c2c(N)ncnc21
InChIKey: ICDLHJHOKRQIIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)nn2C1CCCC1
InChIKey: ZSAJPWOGVMFXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21
InChIKey: PBWTXSSLHGGJBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 293.33, ALogP 2.3, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21
InChIKey: QRJVSLZNMWIKRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.36, ALogP 2.95, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: CCVBKVXTZSDRHL-AMMZPXFLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular level, the ability of selected compounds to inhibit the proteolytic cleavage of PARP (poly ADP-ribose polymerase) was evaluated in live Hela cells.Briefly, in this assay Hela cells are seeded in 96 well plates and incubated for 4 hours with staurosporine, a well characterized inducer of apoptosis, alone or together with different concentrations of compound (50, 25, 10 and 3 uM). After formaldehyde-based fixation, the cells are stained with a fluorescein-labeled anti-cleaved PARP antibody (Cell signaling, Cat#: 9547) and counterstained with Hoechst33342 (Invitrogen, Cat#: H3570) to mark all nuclei.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 426.49, ALogP 1.46, HBA 6, HBD 3, PSA 138.87, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: ARPLSDSBWULNBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 326.76, ALogP 1.03, HBA 5, HBD 1, PSA 99.23, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(F)cc2)ccc1=O
InChIKey: XNMFNEMBFZSOEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 310.31, ALogP 0.52, HBA 5, HBD 1, PSA 99.23, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)c(Cl)c2)ccc1=O
InChIKey: MDABKLUMWAFTGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 361.21, ALogP 1.69, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCOCC6)ncn4-5)CC3)cccc2n1
InChIKey: FUDKWFQKXWHRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 538.65, ALogP 3.46, HBA 8, HBD 0, PSA 75.96, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-HFZDXXHNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-QFQXNSOFSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: OLLCUWXYFSWOKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 3248 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.43, ALogP 5.77, HBA 5, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(I)cc4)n3)cc12
InChIKey: UMKZKFTZNZWEPR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2647 nM (pChEMBL 5.579999923706055)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1
InChIKey: XNODQMMIMXSTMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 341.39, ALogP 3.82, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
InChIKey: ZXLCCABWVQDAOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
InChIKey: CIRFQCDQKJVIFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
InChIKey: KIWLNXLVLDAZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2C1CCCC1
InChIKey: FVPBLAKABVRLRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: UGUJFPIEAZXKAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
InChIKey: JSXBAKOSLFZFQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
InChIKey: LXWKVQVKYRGEKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: OVGUCXKVHNMXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: NZLDMRQEQJHXDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc3ccccc3c2)ccc1=O
InChIKey: SQPQTOPKWPTTHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.38, ALogP 1.53, HBA 5, HBD 1, PSA 99.23, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-WXVAWEFUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-AJTFRIOCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12
InChIKey: DSFHVHHMKNFHKR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: KHXPSOZDSPHWJF-IZZDOVSWSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 1981 nM (pChEMBL 5.699999809265137)
Descriptors: MW 441.46, ALogP 6.17, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.38, ALogP 1.92, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: IYVUNPAVFASLSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 416.42, ALogP 2.86, HBA 9, HBD 2, PSA 120.56, QED 0.46
Compound (SMILES): COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1
InChIKey: GTXKSDZLEOURPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.34, ALogP 1.46, HBA 9, HBD 1, PSA 113.86, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
InChIKey: MPUATQFVQOUAJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.32, ALogP 1.94, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): Cn1nc(-c2cccc(-c3ccccc3)c2)c2c(N)ncnc21
InChIKey: OJYDVUFMZAPIDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: ZOGBDFHHTSGOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIKey: PFRDPPRTLFHGLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 392.46, ALogP 4.39, HBA 8, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: FASPJDRKOSUHHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 418.5, ALogP 4.93, HBA 8, HBD 1, PSA 100.85, QED 0.5
Compound (SMILES): CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: OVKULNJFRTYROJ-MNOVXSKESA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-2 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.42, ALogP 1.09, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1=O
InChIKey: GEDYQQXTTMSJSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.27, ALogP 0.3, HBA 8, HBD 1, PSA 168.44, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: MYLWHPNSZBTYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.35, ALogP -1.47, HBA 7, HBD 2, PSA 155.21, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])c3nonc23)ccc1=O
InChIKey: XGMTYCRIFZNDGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.27, ALogP -0.07, HBA 9, HBD 1, PSA 164.22, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: FICNZZJYVDEKJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 535.03, ALogP 7.08, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nccn4-5)CC3)cccc2n1
InChIKey: LHWYHPOPXMPQGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
InChIKey: MZMIENIIBMNHDS-VVFBEHOQSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 533.67, ALogP 3.8, HBA 7, HBD 0, PSA 71.55, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-GXWFBMCDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C
InChIKey: GGECGLKTHHBHRG-BBMPLOMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 524.66, ALogP 2.69, HBA 6, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-NUSFMGPTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: QKVTWRWVIYKMPH-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.87, ALogP 1.59, HBA 4, HBD 1, PSA 93.51, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(F)cc3C2)C(=O)N1
InChIKey: MRFBMINIRVQNFI-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 1.08, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-4-DAMP from human muscarinic M4 receptor expressed in BHK-21 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
InChIKey: TZVQRMYLYQNBOA-KEKNWZKVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 504.63, ALogP 1.63, HBA 7, HBD 3, PSA 126.07, QED 0.26
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIKey: YMCBLPZMUVVYPZ-ANYOKISRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.64, ALogP 1.72, HBA 10, HBD 4, PSA 183.22, QED 0.17
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-FXONDUCNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1
InChIKey: AGDIQXJJZSTMQS-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.42, ALogP 1.96, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1
InChIKey: MVXFKQSPQCMUFM-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 0.98, HBA 4, HBD 1, PSA 93.51, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: NGOLMNWQNHWEKU-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1-cyclin B1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.45, ALogP 3.59, HBA 7, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl by HTRF assay
Measurement: IC50 = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc43)CC2)cc1OC
InChIKey: XGOZHCNNVCVDJO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.57, ALogP 3.47, HBA 5, HBD 1, PSA 71.11, QED 0.57
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
InChIKey: PZIXFIHNPCGTEW-ANYOKISRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 528.61, ALogP 1.14, HBA 9, HBD 4, PSA 174.51, QED 0.21
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCN(C)CC1
InChIKey: DPDSXVZBABJLPY-WCSIJFPASA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 517.67, ALogP 1.55, HBA 7, HBD 3, PSA 120.08, QED 0.25
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-AGYNKUJHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 6834 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-GODZOQJBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1
InChIKey: QTZMSDAPQLNSRC-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.48, ALogP 1.04, HBA 5, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3cc(C(F)(F)F)nc3C2)C(=O)N1
InChIKey: AYVUWXKLZDSRKI-AVGNSLFASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.41, ALogP 0.65, HBA 6, HBD 1, PSA 111.33, QED 0.75
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1
InChIKey: GUFQYCOGYHRMAZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: WEE1
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 395.54, ALogP 3.49, HBA 8, HBD 3, PSA 78, QED 0.59
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-VVLNONDKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1
InChIKey: KITTXCKZJBJAGL-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.4, ALogP 0.05, HBA 7, HBD 1, PSA 124.22, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: HAUFVTOXNBPOCA-SNRMKQJTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1
InChIKey: KZHXFLLBTVQFGL-SZMVWBNQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 0.14, HBA 6, HBD 1, PSA 109.64, QED 0.76
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CC=C(c3ccc(Cl)cc3)CC2)C(=O)N1
InChIKey: GTLLDRLWHPCRMB-IHPCNDPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.93, ALogP 2.37, HBA 4, HBD 1, PSA 93.51, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1
InChIKey: BCYZQPRFYMOAPN-AVGNSLFASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.38, ALogP 0.02, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1
InChIKey: KKGGFSCOYYBHAU-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 0.41, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)C(=O)N1
InChIKey: OOPZADVYFLNXCP-QEJZJMRPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.03, HBA 4, HBD 2, PSA 102.3, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: UYJOKMDLJXDDNB-QAETUUGQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.41, ALogP 0.89, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: MLZSREQEKWMXEA-STECZYCISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.86, ALogP 1.54, HBA 4, HBD 1, PSA 93.51, QED 0.81
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: XEYZLQVNZFQPGD-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.4, ALogP 1.18, HBA 4, HBD 1, PSA 93.51, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)N2CCSC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: GDKLHOZUSOEUKJ-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.45, ALogP 0.96, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C1N[C@H](C(=O)N2CCCC2)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ABWHSJNIPGGFMO-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.41, ALogP 1.05, HBA 3, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): O=C1N[C@H](C(=O)N2CCC[C@H]2B(O)O)C[C@H]1CC(=O)N1Cc2ccccc2C1
InChIKey: ITLZQNVDXDVBBF-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.23
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: GMEYLIVUYGWWQB-FHWLQOOXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.54, ALogP 1.33, HBA 4, HBD 2, PSA 98.82, QED 0.74
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YLXYSUMFNLMYFL-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP -0.1, HBA 4, HBD 2, PSA 112.81, QED 0.75
Compound (SMILES): CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RZPAXNJLEKLXNO-QUOSNDFLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His6-tagged ROR gamma ligand binding domain (residues 262 to 507) expressed in Escherichia coli BL21 (DE3) cells assessed as increase in recruitment of coactivator peptide by AlphaScreen biochemical assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.66, ALogP 6.36, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC(CC(=O)N2Cc3ccccc3C2)C(=O)N1
InChIKey: YNMLXSQEZDAZPZ-BSOSBYQFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 0.94, HBA 4, HBD 1, PSA 93.51, QED 0.86
Compound (SMILES): O=C(CCCCc1cc(C(=O)NO)no1)Nc1ccccc1
InChIKey: PDVWHPMPZIEYSY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 303.32, ALogP 2.15, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: LQCIKRNQMUFICQ-PFKOEMKTSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11167
Assay: Inhibition of GLUT1-mediated [3H]2-deoxy-glucose uptake in rat L6 cells after 15 mins by liquid scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.52, ALogP 2.63, HBA 7, HBD 4, PSA 99.38, QED 0.45
Compound (SMILES): O=C(CCCCC1CC(C(=O)NO)=NO1)Nc1ccccc1
InChIKey: HGOLKWFUDSCKQX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.33, ALogP 1.84, HBA 5, HBD 3, PSA 100.02, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 94000 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B in human HeLa cells assessed as increase of >= 4N DNA level after 24 hrs by Hoechst staining
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: VGVKTKUHIJKMHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.54, ALogP 4.58, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2ccccn2)c2c[nH]cn2)cc1
InChIKey: UNQMLUWBMWGIRY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(SCC(c2cccnc2)c2c[nH]cn2)cc1
InChIKey: YVGCLDBDDBQLIK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.49, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): FC(F)(F)c1ccc(SCC(c2ccncc2)c2c[nH]cn2)cc1
InChIKey: YXEZVHWJNRFKSI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 349.38, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-KEVMXDQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O
InChIKey: HGEQTKWTBCNJEW-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.4, ALogP 1.26, HBA 4, HBD 1, PSA 90.43, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12
InChIKey: QVGIJGPVKMNEPA-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 326.16
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cccc2ccccc12
InChIKey: HSIDTMLTVRFYGR-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant His-tagged DPP9 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 2.08, HBA 3, HBD 1, PSA 73.2, QED 0.94
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-IZFXNUPESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc(SC[C@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-HNNXBMFYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(SC[C@@H](c2c[nH]cn2)C2CCNCC2)cc1
InChIKey: HGLGWLWXYRAXPK-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 355.43, ALogP 4.3, HBA 3, HBD 2, PSA 40.71, QED 0.79
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1
InChIKey: URFCVNLIHMXZAL-FTRNENOISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 310.43, ALogP 4.66, HBA 5, HBD 1, PSA 61.07, QED 0.84