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

CHEMBL306455

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
Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)c4cccnc4)ccc3n(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306455
Phase Preclinical
Structure Type MOL
InChI Key ITINPRIVPMWHGG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.09
ALogP
7
HBA
1
HBD
89.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N5O3
MW 481.56
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 8.64 8.64 2.3 1
L1210
CHEMBL386
 IC50 7.13 7.13 74.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 2.3 nM 8.64 Inhibition of murine B16 melanoma cell proliferation measured by the MTT assay 10377224
L1210 IC50 = 74.5 nM 7.13 Inhibition of murine L1210 leukemia cell proliferation measured by the MTT assay 10377224

Literature References

PubMed DOI Target Context # Activities
10377224 10.1021/jm981093m Mus musculus 5
10377224 10.1021/jm981093m L1210 1
10377224 10.1021/jm981093m B16 1

Data from ChEMBL 36 via Core Engine