lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)C)c2)[nH]1
InChIKey: YMBYZMZNBCOMJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.44, ALogP 4.82, HBA 4, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: FPBUKJCQUGQXRA-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.44, ALogP 3.84, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c(SC(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: XNLJPUKEMZOZNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.5, ALogP 5.6, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-HHHXNRCGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(NC(=O)CCCCN3CCCCC3)cc2)cc1
InChIKey: NBHYLXBADHTHTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 497.68, ALogP 6.14, HBA 4, HBD 1, PSA 52.65, QED 0.24
Compound (SMILES): CCN(CC)CCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: DJHKGGQDSKLOIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 444.62, ALogP 5.66, HBA 4, HBD 0, PSA 32.78, QED 0.25
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: WFNOXQQPVZJHPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.63, ALogP 5.8, HBA 4, HBD 0, PSA 32.78, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCOCC3)cc2)cc1
InChIKey: MWWZUDCUVPZYEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 458.6, ALogP 4.65, HBA 5, HBD 0, PSA 42.01, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)cc1
InChIKey: KHXUDLHKQASZJR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 588.75, ALogP 6.3, HBA 6, HBD 1, PSA 70.57, QED 0.14
Compound (SMILES): CCN(CC)CCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: GGNRKWVBPHCWIF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 472.67, ALogP 6.44, HBA 4, HBD 0, PSA 32.78, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCN3CCCCC3)cc2)cc1
InChIKey: GKGGPNXFKDZMQC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 484.68, ALogP 6.58, HBA 4, HBD 0, PSA 32.78, QED 0.2
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: CBEKIFXSBAHZGW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 486.7, ALogP 6.83, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCCN3CCCCC3)cc2)cc1
InChIKey: NYVBQRTTYHHRCD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 498.71, ALogP 6.97, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): CCN(CC)CCCCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
InChIKey: SDRNTFZOPOEUSB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 500.73, ALogP 7.22, HBA 4, HBD 0, PSA 32.78, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCCCCN3CCCCC3)cc2)cc1
InChIKey: WSCLZQFXVHSGBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 512.74, ALogP 7.36, HBA 4, HBD 0, PSA 32.78, QED 0.16
Compound (SMILES): CC(C)Nc1cc(-c2[nH]c([S@@+]([O-])C(C)C)nc2-c2ccc(F)cc2)ccn1
InChIKey: LHMWWTJHYWIHMU-MHZLTWQESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.5, ALogP 4.61, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: NURXYAPXMPWIJA-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.51, ALogP 4.76, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)Sc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: KAKPVALXSVEUNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.56, ALogP 6.52, HBA 4, HBD 2, PSA 53.6, QED 0.45
Compound (SMILES): CC(C)[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-SSEXGKCCSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CC(C)[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)[nH]1
InChIKey: ZLNJDCUVNHTGKQ-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.56, ALogP 5.54, HBA 4, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): C[S+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): C[S@@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-MUUNZHRXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): C[S@+]([O-])c1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCOCC3)c2)[nH]1
InChIKey: BRDFGPFUFMFCTP-NDEPHWFRSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.48, ALogP 3.61, HBA 5, HBD 2, PSA 85.89, QED 0.64
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)C(C)C)c2)[nH]1
InChIKey: ZUDZFZSAHJQBSP-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-NGXIVSIZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-JGTBNHKDSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@H](C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-CEXHIMGSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)C(C)C)c2)[nH]1
InChIKey: ZUDZFZSAHJQBSP-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.5, ALogP 5.46, HBA 4, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-YAIASZBKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-PFUSGODGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): CC(C)[C@@H](C)Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1
InChIKey: ZBJPQFVITVEFPP-QWVSSGJLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-ZGTMUKSFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S@@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-INCQDFKNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2[nH]c([S@+](C)[O-])nc2-c2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: LDYVDKCSGKMMHS-JGVYIQDASA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of ATF-2 by immunosorbent non-radioactive enzyme assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.51, ALogP 5.19, HBA 4, HBD 2, PSA 76.66, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)ccn2)cc1
InChIKey: UJQPUGFQNIKNAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): COc1ccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: CYLXABNZYVTFFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(F)c4)n3)cc2s1
InChIKey: KPSJQWFSOCYFSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 394.43, ALogP 4.43, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4cccc(C)c4)n3)cc2s1
InChIKey: XTMYKBNYKBZVLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 390.47, ALogP 4.6, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): COc1cccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIKey: CAAPYGAYUZRWMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(F)cc4)n3)cc2s1
InChIKey: HWTYHHZOSDXWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 394.43, ALogP 4.43, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccc(C)cc4)n3)cc2s1
InChIKey: FFNFGYPPTTUIDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 390.47, ALogP 4.6, HBA 6, HBD 1, PSA 77, QED 0.54
Compound (SMILES): COc1ccc(COc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: YEGUMXWYMKIFLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 406.47, ALogP 4.3, HBA 7, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccncc4)n3)cc2s1
InChIKey: LDXNFOYRNGTPAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 377.43, ALogP 3.69, HBA 7, HBD 1, PSA 89.89, QED 0.57
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccncc4)n3)cc2s1
InChIKey: VTERDVKFXDWFLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 405.48, ALogP 4.12, HBA 7, HBD 1, PSA 89.89, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4cccnc4)n3)cc2s1
InChIKey: AEHPIXXCBRCHDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.48, ALogP 4.12, HBA 7, HBD 1, PSA 89.89, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCc4ccccc4)n3)cc2s1
InChIKey: PYLJLCUVXBPXSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 404.5, ALogP 4.72, HBA 6, HBD 1, PSA 77, QED 0.45
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCCCN4CCOCC4)n3)cc2s1
InChIKey: FPKLTRMCIZMFSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 413.5, ALogP 2.81, HBA 8, HBD 1, PSA 89.47, QED 0.6
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NC(C)(C)c4ccccc4)n3)cc2s1
InChIKey: YWWPYGURSDURBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 403.51, ALogP 5.06, HBA 6, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: PFNHXNIDPJSOBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 419.47, ALogP 3.97, HBA 7, HBD 2, PSA 106.1, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: HDFPRKJPIMMORW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: AIBUAENDRJZVDK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.55, ALogP 3.55, HBA 8, HBD 1, PSA 114.38, QED 0.46
Compound (SMILES): CCN(c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KHSRJLWEMLJKCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 483.58, ALogP 3.94, HBA 8, HBD 1, PSA 114.38, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: GAZUMBXPTNFZDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: POTXEIKHPXLNLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 457.51, ALogP 3.68, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4cccc(F)c4)n3)cc2s1
InChIKey: RVCQQGFXZRUZEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(F)cc4)n3)cc2s1
InChIKey: IIUAXNISMZXZFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: RVCFUPFVNDAYNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: CJVXPWZJWZDNTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 453.55, ALogP 3.85, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4)n3)cc2s1
InChIKey: HGJJNVJRVBALPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 378.48, ALogP 4.86, HBA 6, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(SCc4ccccc4)n3)cc2s1
InChIKey: ZPONXRCXJFRAMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 392.51, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Oc4ccccc4)n3)cc2s1
InChIKey: ZVYXSMKMXOPLQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 362.41, ALogP 4.5, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccccc4)n3)cc2s1
InChIKey: QQMTULZCROIZSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 376.44, ALogP 4.29, HBA 6, HBD 1, PSA 77, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2s1
InChIKey: BOTVABBSICMXAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 361.43, ALogP 4.46, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
InChIKey: ZKBNFXQBWVGNHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 375.46, ALogP 4.32, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1
InChIKey: GAIUSUOTDDXAJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 360.44, ALogP 4.3, HBA 5, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1
InChIKey: PAMUIBCERWXYGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 374.47, ALogP 4.5, HBA 5, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4F)n3)cc2s1
InChIKey: PZOVIUOLJWBJSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1
InChIKey: NUONSZZBOOKGRC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1
InChIKey: CBCKWIXMMSSPCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C)n3)cc2s1
InChIKey: RIUHYLUNWUOWSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(C)c4)n3)cc2s1
InChIKey: VATFDJKEJIBASZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1
InChIKey: MPHAVQZPYRQKGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): COc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIKey: IFFOQWGNQOQYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIKey: INBNTRBWUKHTMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: OOTIQBRFCRKTAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: APXMTNJAMHGVDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: AJYCJBFSBQHKOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.55, ALogP 4.73, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
InChIKey: XKSGMQQGAXYLFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.54, ALogP 4, HBA 8, HBD 2, PSA 134.07, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
InChIKey: MKGZBKFXWSPUTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.56, ALogP 4.43, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1
InChIKey: FJEZIFXPFQZBFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 488.98, ALogP 4.78, HBA 7, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc2s1
InChIKey: YBKJDNVXZBTIRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.95, ALogP 4.77, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)cc2s1
InChIKey: KPJPCGHPNIPOEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Activation of human utrophin-1 in mouse mdx myoblasts by H2K-mdx utrnA-luc assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: CPMBLSFBUPSHGD-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 300.75, ALogP 4.5, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: LCGRAUSKPSGLOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1
InChIKey: AIYCRHJZMXDRDI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4Cl)c3)cc2s1
InChIKey: CNNMZNARDXPHPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: VXTMTTWBWRDTGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIKey: DBVXEDIWOSVHPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(C)(C)C)c4)c3)cc2s1
InChIKey: RGEBDUAFRMIURN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIKey: GPYZSWHMVWHHIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cc2s1
InChIKey: AFILYMFIVVCTKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(F)c4)c3)cc2s1
InChIKey: OYNVIRWWJGTUHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of 4EBP1 phosphorylation by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C(=O)OCC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CMQQVVSHAASTRM-NRJGBIRPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 602.63, ALogP 2.16, HBA 12, HBD 0, PSA 157.8, QED 0.24
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: ZKRCVUKXMGVTGN-PVVLJIKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 4800 nM (pChEMBL 5.318999767303467)
Descriptors: MW 574.58, ALogP 1.38, HBA 12, HBD 0, PSA 157.8, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3c3ccccc34)C[C@]21C
InChIKey: KSRFIRGKIWPAQN-DPMGHXALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 508.57, ALogP 3.79, HBA 8, HBD 0, PSA 105.2, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C
InChIKey: RWHDALCENIBPKK-MCOKYAIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 704.77, ALogP 5.47, HBA 10, HBD 0, PSA 131.5, QED 0.2
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C
InChIKey: KUDVXUBNZGTBHL-GEMOSIONSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 718.8, ALogP 5.64, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OCC
InChIKey: YBRXYXZMDSIZKV-JUGOEGLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 586.63, ALogP 3.76, HBA 11, HBD 0, PSA 148.57, QED 0.34
Compound (SMILES): COC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC
InChIKey: JGLDRKQGSIVCSD-RYLIGVMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 558.58, ALogP 2.98, HBA 11, HBD 0, PSA 148.57, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccc4ccccc4c3)C[C@]21C
InChIKey: LTVHITHSFQIDTL-ZZIVESEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.97, QED 0.46
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: KLVMIPGFTQDCHG-HKBQPEDESA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1B receptor expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 641.28, ALogP 4.83, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(F)c2)cc1
InChIKey: GEYUIYMZIVIJHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)N2CCN(c3cnc4ccccc4c3)CC2)nc1-c1ccc(C)cc1
InChIKey: XWGPVFQBTWGONI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1cccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: YGQUILNHUIYMEE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): CCOc1cccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: LZPIXONDRSEGMA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.64, ALogP 6.03, HBA 6, HBD 0, PSA 71.45, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: CTIUAEQZYSTEQO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3