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

CHEMBL4090966

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
CNC(=O)c1ccc(Nc2nc(O[C@H]3CC[C@](C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090966
Phase Preclinical
Structure Type MOL
InChI Key NVDWSAXJONFUFB-JYRGKNSPSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

556.6
MW (Da)
5.26
ALogP
9
HBA
4
HBD
147.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O5
MW 556.62
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.37

Activity Summary

IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 7.82 7.82 15.0 2
BT-474
CHEMBL614529
 IC50 6.05 6.05 893.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 15.0 nM 7.82 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
CAL-51 IC50 = 15.0 nM 7.82 Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... 38795520
BT-474 IC50 = 893.0 nM 6.05 Cytotoxicity against human BT474 cells assessed as reduction in cell viability a... 28991472

Literature References

PubMed DOI Target Context # Activities
28991472 10.1021/acs.jmedchem.7b01223 BT-474 1
28991472 10.1021/acs.jmedchem.7b01223 CAL-51 1
38795520 10.1016/j.ejmech.2024.116504 CAL-51 1

Data from ChEMBL 36 via Core Engine