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

CHEMBL4858577

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
COc1ccc2c(c1)NC(=O)CN2c1ncnc2c1CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4858577
Phase Preclinical
Structure Type MOL
InChI Key LTHGZSCBULMUMW-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.06
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O2
MW 296.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-453
CHEMBL614334
 IC50 8.14 8.14 7.3 1
A-375
CHEMBL613859
 IC50 7.87 7.87 13.4 1
RPMI-7951
CHEMBL612447
 IC50 7.85 7.85 14.0 1
MDA-MB-468
CHEMBL614335
 IC50 7.81 7.81 15.6 1
M14
CHEMBL614317
 IC50 7.72 7.72 19.1 1
A549
CHEMBL392
 IC50 7.39 7.39 40.5 1
MDA-MB-231
CHEMBL400
 IC50 7.27 7.27 54.0 1
A549/TR
CHEMBL4483226
 IC50 6.4 6.4 395.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-453 IC50 = 7.3 nM 8.14 Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... 34406768
A-375 IC50 = 13.4 nM 7.87 Antiproliferative activity against human A-375 cells assessed as inhibition of c... 34406768
RPMI-7951 IC50 = 14.0 nM 7.85 Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... 34406768
MDA-MB-468 IC50 = 15.6 nM 7.81 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 34406768
M14 IC50 = 19.1 nM 7.72 Antiproliferative activity against human M14 cells assessed as inhibition of cel... 34406768
A549 IC50 = 40.5 nM 7.39 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34406768
MDA-MB-231 IC50 = 54.0 nM 7.27 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34406768
A549/TR IC50 = 395.0 nM 6.4 Antiproliferative activity against human A549/Taxol cells assessed as inhibition... 34406768

Literature References

PubMed DOI Target Context # Activities
34406768 10.1021/acs.jmedchem.1c01202 A-375 1
34406768 10.1021/acs.jmedchem.1c01202 M14 1
34406768 10.1021/acs.jmedchem.1c01202 RPMI-7951 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-231 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-453 1
34406768 10.1021/acs.jmedchem.1c01202 MDA-MB-468 1
34406768 10.1021/acs.jmedchem.1c01202 A549 1
34406768 10.1021/acs.jmedchem.1c01202 A549/TR 1
34406768 10.1021/acs.jmedchem.1c01202 Unchecked 1

Data from ChEMBL 36 via Core Engine