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

CHEMBL3594082

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)c1ccc(NCCCCCCCNc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3594082
Phase Preclinical
Structure Type MOL
InChI Key CPBAVONBUJGRKD-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
3.73
ALogP
4
HBA
6
HBD
123.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N6
MW 366.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.29

Activity Summary

Ki 5 meas. best 6.61
IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypsin
CHEMBL2095204
 Ki 6.61 6.61 244.0 1
Coagulation factor X
CHEMBL3656
 Ki 6.41 6.41 391.0 1
Prothrombin
CHEMBL204
 Ki 6.3 6.3 499.0 1
Suppressor of tumorigenicity 14 protein
CHEMBL3018
 Ki 6.25 6.25 558.0 1
Transmembrane protease serine 6
CHEMBL1795139
 Ki 5.43 5.43 3680.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 5.33 4.96 4670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypsin Ki = 244.0 nM 6.61 Inhibition of human trypsin using Boc-Gln-Ala-Arg-AMC as substrate after 20 mins... 27287367
Coagulation factor X Ki = 391.0 nM 6.41 Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after... 27287367
Prothrombin Ki = 499.0 nM 6.3 Inhibition of human thrombin using Cbz-Gly-Gly-Arg-AMC as substrate after 20 min... 27287367
Suppressor of tumorigenicity 14 protein Ki = 558.0 nM 6.25 Inhibition of human matriptase using Boc-Gln-Ala-Arg-AMC as substrate after 20 m... 27287367
Transmembrane protease serine 6 Ki = 3680.0 nM 5.43 Inhibition of human matriptase-2 transfected in HEK cells using Boc-Gln-Ala-Arg-... 27287367
Glutamate NMDA receptor IC50 = 4670.0 nM 5.33 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647
Glutamate NMDA receptor IC50 = 25400.0 nM 4.59 Displacement of [3H]-MK-801 from rat cortical membranes NMDA receptor by beta co... 26117647

Literature References

PubMed DOI Target Context # Activities
26117647 10.1016/j.bmc.2015.06.012 Glutamate NMDA receptor 4
27287367 10.1016/j.bmcl.2016.05.071 Transmembrane protease serine 6 2
27287367 10.1016/j.bmcl.2016.05.071 Trypsin 1
27287367 10.1016/j.bmcl.2016.05.071 Coagulation factor X 1
27287367 10.1016/j.bmcl.2016.05.071 Prothrombin 1
27287367 10.1016/j.bmcl.2016.05.071 Suppressor of tumorigenicity 14 protein 1

Data from ChEMBL 36 via Core Engine