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Compound Detail

CHEMBL4065773

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COc1cc(C(=O)NC(C)(C)CO)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065773
Phase Preclinical
Structure Type MOL
InChI Key GMQQAYYQQJDQRR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

570.6
MW (Da)
5.65
ALogP
9
HBA
4
HBD
147.4
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H34N6O5
MW 570.65
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CAL-51
CHEMBL1075411
 IC50 7.0 6.98 100.0 2
BT-474
CHEMBL614529
 IC50 5.21 5.21 6090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAL-51 IC50 = 100.0 nM 7.0 Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... 38795520
CAL-51 IC50 = 109.0 nM 6.96 Cytotoxicity against human CAL51 cells assessed as reduction in cell viability a... 28991472
BT-474 IC50 = 6090.0 nM 5.21 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