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Compound Detail

CHEMBL4218463

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C1=C(c2cn(Cc3ccccc3)nn2)CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218463
Phase Preclinical
Structure Type MOL
InChI Key ITHXVNHUGCAYAB-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
3.28
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N3
MW 239.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.19

Activity Summary

IC50 4 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.34 4.34 45500.0 1
P388
CHEMBL389
 IC50 4.3 4.3 49600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 45500.0 nM 4.34 Antitumor activity against mouse B16F10 cells incubated for 72 hrs by MTT assay 29198863
P388 IC50 = 49600.0 nM 4.3 Antitumor activity against mouse P388 cells incubated for 72 hrs by MTT assay 29198863

Literature References

PubMed DOI Target Context # Activities
29198863 10.1016/j.bmcl.2017.11.038 B16-F10 1
29198863 10.1016/j.bmcl.2017.11.038 P388 1
29198863 10.1016/j.bmcl.2017.11.038 HL-60 1
29198863 10.1016/j.bmcl.2017.11.038 KB 1
29198863 10.1016/j.bmcl.2017.11.038 HT-1080 1
29198863 10.1016/j.bmcl.2017.11.038 MCF7 1
29198863 10.1016/j.bmcl.2017.11.038 DLD-1 1
29198863 10.1016/j.bmcl.2017.11.038 NUGC-3 1
29198863 10.1016/j.bmcl.2017.11.038 Unchecked 1

Data from ChEMBL 36 via Core Engine