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Compound Detail

CHEMBL4060730

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CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4cn[nH]c4)c[nH]c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060730
Phase Preclinical
Structure Type MOL
InChI Key RZAZOUXXCIMONP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.78
ALogP
7
HBA
4
HBD
129.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O3
MW 447.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 8.05 8.05 9.0 2
BT-474
CHEMBL614529
 IC50 5.09 5.09 8120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 9.0 nM 8.05 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
CAL-51 IC50 = 9.0 nM 8.05 Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... 38795520
BT-474 IC50 = 8120.0 nM 5.09 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 Liver 1
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