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Compound Detail

CHEMBL4061401

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CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5cn[nH]c5c4)c[nH]c3n2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061401
Phase Preclinical
Structure Type MOL
InChI Key KBHSZCVRNBOLHL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
4.93
ALogP
7
HBA
4
HBD
129.8
PSA (Ų)
0.25
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 C27H27N7O3
MW 497.56
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.96

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 6.47 6.47 338.0 1
BT-474
CHEMBL614529
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 338.0 nM 6.47 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
BT-474 IC50 = 10000.0 nM 5.0 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

Data from ChEMBL 36 via Core Engine