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Compound Detail

CHEMBL366103

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COc1cc2nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366103
Phase Preclinical
Structure Type MOL
InChI Key HNRYLULPSRAARA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
2.10
ALogP
9
HBA
1
HBD
136.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6O5
MW 438.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 IC50 4.91 4.905 12230.0 2
PC-3
CHEMBL390
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 IC50 = 12230.0 nM 4.91 Antiproliferative activity against wild-type human U251 cells assessed as reduct... 32828423
U-251 IC50 = 12700.0 nM 4.9 Antiproliferative activity against human U251 cells overexpressing EPHA2 assesse... 32828423
PC-3 IC50 = 75000.0 nM 4.12 Inhibition of prostate cancer (PC-3) cell proliferation 15317457

Literature References

PubMed DOI Target Context # Activities
32828423 10.1016/j.bmc.2020.115656 U-251 2
15317457 10.1021/jm049752k PC-3 1
32828423 10.1016/j.bmc.2020.115656 Unchecked 1

Data from ChEMBL 36 via Core Engine