Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1098240

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098240
Phase Preclinical
Structure Type MOL
InChI Key FTNICLJXPYLDAH-GOTSBHOMSA-N
9
Targets
21
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

636.8
MW (Da)
-2.05
ALogP
10
HBA
12
HBD
282.8
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H52N10O6
MW 636.80
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 0.31

Activity Summary

IC50 19 meas. best 8.0
Ki 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor; Grin1/Grin2a
CHEMBL2096680
 IC50 8.0 7.565 10.0 2
Glutamate receptor 1
CHEMBL3753
 IC50 7.11 6.64 77.0 4
Glutamate receptor ionotropic, NMDA 2A
CHEMBL310
 IC50 6.75 6.75 177.0 1
Glutamate receptor 3
CHEMBL3595
 IC50 6.64 6.64 230.0 2
Glutamate receptor 1
CHEMBL2009
 IC50 6.46 6.13 350.0 3
Glutamate receptor 4
CHEMBL3190
 IC50 6.37 6.37 430.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 430.0 1
Glutamate receptor AMPA 1/2
CHEMBL3883294
 IC50 5.26 5.26 5500.0 1
Mushroom tyrosinase
CHEMBL6066154
 IC50 5.08 4.7 8340.0 2
Mushroom tyrosinase
CHEMBL6066154
 Ki 4.97 4.83 10770.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 10.0 nM 8.0 Inhibition of rat GluN1/2A receptor expressed in Xenopus laevis oocyte assessed ... 23320429
Glutamate NMDA receptor; Grin1/Grin2a IC50 = 74.0 nM 7.13 Inhibition of rat GluN1/2A expressed in xenopus laevis oocytes assessed as inhib... 21188966
Glutamate receptor 1 IC50 = 77.0 nM 7.11 Inhibition of rat GluA1 expressed in xenopus laevis oocytes assessed as inhibiti... 21188966
Glutamate receptor 1 IC50 = 77.0 nM 7.11 Inhibition of rat GluA1 receptor flip form expressed in Xenopus laevis oocyte as... 23320429
Glutamate receptor 1 IC50 = 135.0 nM 6.87 Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membra... 23092360
Glutamate receptor ionotropic, NMDA 2A IC50 = 177.0 nM 6.75 Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes... 23092360
Glutamate receptor 3 IC50 = 230.0 nM 6.64 Inhibition of recombinant GluA3 receptor flip isoform expressed in Xenopus oocyt... 20096591
Glutamate receptor 3 IC50 = 230.0 nM 6.64 Inhibition of GluA3 receptor expressed in Xenopus oocytes assessed as inhibition... 20096591
Glutamate receptor 1 IC50 = 350.0 nM 6.46 Inhibition of GluA1 receptor expressed in Xenopus oocytes assessed as inhibition... 20096591
Glutamate receptor 1 IC50 = 350.0 nM 6.46 Inhibition of recombinant GluA1 receptor flip isoform expressed in Xenopus oocyt... 20096591
Unchecked IC50 = 430.0 nM 6.37 Inhibition of recombinant GluA4 receptor flip isoform expressed in Xenopus oocyt... 20096591
Glutamate receptor 4 IC50 = 430.0 nM 6.37 Inhibition of GluA4 receptor expressed in Xenopus oocytes assessed as inhibition... 20096591
Glutamate receptor 1 IC50 = 3400.0 nM 5.47 Activity at recombinant GluA1 receptor flop isoform expressed in Xenopus oocytes... 20096591
Glutamate receptor 1 IC50 = 3400.0 nM 5.47 Inhibition of rat recombinant GluA1 receptor flop isoform expressed in Xenopus o... 20096591
Glutamate receptor AMPA 1/2 IC50 = 5500.0 nM 5.26 Inhibition of recombinant GluA1A2 receptor flip isoform expressed in Xenopus ooc... 20096591
Mushroom tyrosinase IC50 = 8340.0 nM 5.08 Inhibition of mushroom tyrosinase using L-DOPA as substrate measured for 15 mins... 27647371
Mushroom tyrosinase Ki = 10770.0 nM 4.97 Mixed type inhibition of mushroom tyrosinase using L-DOPA as substrate assessed ... 27647371
Mushroom tyrosinase Ki = 20360.0 nM 4.69 Mixed type inhibition of mushroom tyrosinase using L-DOPA as substrate assessed ... 27647371
Mushroom tyrosinase IC50 = 48220.0 nM 4.32 Inhibition of mushroom tyrosinase using DHICA as substrate measured for 15 mins ... 27647371

Literature References

PubMed DOI Target Context # Activities
27647371 10.1016/j.bmc.2016.08.023 Mushroom tyrosinase 6
20096591 10.1016/j.bmc.2009.12.072 Glutamate receptor 1 4
20096591 10.1016/j.bmc.2009.12.072 Glutamate receptor AMPA 1/2 3
20096591 10.1016/j.bmc.2009.12.072 Glutamate receptor 3 2
27647371 10.1016/j.bmc.2016.08.023 Unchecked 2
27647371 10.1016/j.bmc.2016.08.023 B16-F10 2
20096591 10.1016/j.bmc.2009.12.072 Unchecked 2
21188966 10.1021/np100746w Glutamate receptor 1 1
23092360 10.1021/jm301255m Glutamate receptor ionotropic, kainate 1 1
23092360 10.1021/jm301255m Glutamate receptor 1 1
23092360 10.1021/jm301255m Glutamate receptor ionotropic, NMDA 2A 1
23320429 10.1021/jm301602d Unchecked 1
23320429 10.1021/jm301602d Glutamate NMDA receptor; Grin1/Grin2a 1
23320429 10.1021/jm301602d Glutamate receptor 1 1
21188966 10.1021/np100746w Glutamate NMDA receptor; Grin1/Grin2a 1
20096591 10.1016/j.bmc.2009.12.072 Glutamate receptor 4 1
27647371 10.1016/j.bmc.2016.08.023 M4Beu cell line 1
27647371 10.1016/j.bmc.2016.08.023 Tyrosinase 1

Data from ChEMBL 36 via Core Engine