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Compound Detail

CHEMBL4064411

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COc1ccccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064411
Phase Preclinical
Structure Type MOL
InChI Key PBNYLOWPXWTIMH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
6.15
ALogP
7
HBA
2
HBD
98.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N5O3
MW 455.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 6.11 6.11 770.0 2
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 = 771.0 nM 6.11 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
CAL-51 IC50 = 770.0 nM 6.11 Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... 38795520
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 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