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Compound Detail

CHEMBL240747

GRANULATIMIDE
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O=C1NC(=O)c2c1c1[nH]cnc1c1[nH]c3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240747
Name GRANULATIMIDE
Phase Preclinical
Structure Type MOL
InChI Key LBTREMHIJGMYQN-UHFFFAOYSA-N
13
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.08
ALogP
3
HBA
3
HBD
90.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H8N4O2
MW 276.26
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness 0.47

Activity Summary

IC50 28 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 7.1 6.996 80.0 5
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.46 6.46 350.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.13 6.13 740.0 1
MCF7
CHEMBL387
 IC50 6.0 5.17 1000.0 2
L1210
CHEMBL386
 IC50 5.55 5.55 2800.0 4
DU-145
CHEMBL613508
 IC50 5.55 5.55 2800.0 1
LoVo
CHEMBL614721
 IC50 5.52 5.52 3000.0 1
B16-F10
CHEMBL612656
 IC50 5.3 5.3 5000.0 1
HT-29
CHEMBL384
 IC50 5.24 5.24 5700.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.0233 6000.0 3
HCT-116
CHEMBL394
 IC50 5.21 5.21 6100.0 2
PC-3
CHEMBL390
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.94 4.845 11400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 80.0 nM 7.1 Inhibition of human Chk1 17502122
Serine/threonine-protein kinase Chk1 IC50 = 80.0 nM 7.1 Inhibition of human Chk1 17582773
Serine/threonine-protein kinase Chk1 IC50 = 81.0 nM 7.09 Inhibition of human Chk1 expressed in Sf9 cells 17722905
Serine/threonine-protein kinase Chk1 IC50 = 81.0 nM 7.09 Inhibition of human Chk1 18321713
Serine/threonine-protein kinase Chk1 IC50 = 250.0 nM 6.6 Inhibition of Chk1 (unknown origin) 25047935
Proto-oncogene tyrosine-protein kinase Src IC50 = 350.0 nM 6.46 Inhibition of Src 17722905
Cyclin-dependent kinase 4/cyclin D1 IC50 = 740.0 nM 6.13 Inhibitory activity against Cyclin D1-cyclin-dependent kinase 4 by measuring the... 14552791
MCF7 IC50 = 1000.0 nM 6.0 Inhibition of G2 check point in gamma-irradiated human MCF7 cells expressing mut... 15043447
L1210 IC50 = 2800.0 nM 5.55 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17722905
L1210 IC50 = 2800.0 nM 5.55 Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture... 17582773
DU-145 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human DU145 cells after 4 hrs by microculture... 17582773
L1210 IC50 = 2800.0 nM 5.55 Cytotoxicity against mouse L1210 cells after 4 hrs by microculture tetrazolium a... 18321713
L1210 IC50 = 2800.0 nM 5.55 Antiproliferative activity against mouse L1210 cells by microculture tetrazolium... 17502122
LoVo IC50 = 3000.0 nM 5.52 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 22809559
B16-F10 IC50 = 5000.0 nM 5.3 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay 22809559
HT-29 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17722905
HT-29 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human HT29 cells after 4 hrs by microculture ... 17582773
HT-29 IC50 = 5700.0 nM 5.24 Cytotoxicity against human HT29 cells after 4 hrs by microculture tetrazolium as... 18321713
HT-29 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human HT29 cells microculture tetrazolium ass... 17502122
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Cytotoxicity against p53-mutant human U373 cells after 72 hrs by MTT assay 22809559

Literature References

PubMed DOI Target Context # Activities
22809559 10.1016/j.ejmech.2012.06.012 NON-PROTEIN TARGET 3
17722905 10.1021/jm070664k Serine/threonine-protein kinase Chk1 2
17502122 10.1016/j.ejmech.2007.03.026 Serine/threonine-protein kinase Chk1 2
18321713 10.1016/j.bmc.2008.02.061 Serine/threonine-protein kinase Chk1 2
17582773 10.1016/j.bmc.2007.05.073 Serine/threonine-protein kinase Chk1 2
17722905 10.1021/jm070664k Proto-oncogene tyrosine-protein kinase Src 2
17722905 10.1021/jm070664k HT-29 1
17582773 10.1016/j.bmc.2007.05.073 L1210 1
17582773 10.1016/j.bmc.2007.05.073 DU-145 1
17582773 10.1016/j.bmc.2007.05.073 A549 1
17582773 10.1016/j.bmc.2007.05.073 HT-29 1
17722905 10.1021/jm070664k HCT-116 1
18321713 10.1016/j.bmc.2008.02.061 L1210 1
18321713 10.1016/j.bmc.2008.02.061 HCT-116 1
18321713 10.1016/j.bmc.2008.02.061 HT-29 1
17722905 10.1021/jm070664k L1210 1
17502122 10.1016/j.ejmech.2007.03.026 L1210 1
17502122 10.1016/j.ejmech.2007.03.026 NON-PROTEIN TARGET 1
17502122 10.1016/j.ejmech.2007.03.026 HT-29 1
33831559 10.1016/j.bmcl.2021.128009 HCT-116 1

Data from ChEMBL 36 via Core Engine