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Compound Detail

CHEMBL4287584

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C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(/Cn3cc(CN(C)C)nn3)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287584
Phase Preclinical
Structure Type MOL
InChI Key FPJJIHRGNDQZBF-XWXXQTTFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
2.10
ALogP
7
HBA
0
HBD
72.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N4O3
MW 372.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.28

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.89 4.89 12990.0 1
A549
CHEMBL392
 IC50 4.83 4.83 14660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 12990.0 nM 4.89 Antiproliferative activity against human U87 cells after 72 hrs by MTT assay 30006167
A549 IC50 = 14660.0 nM 4.83 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 30006167

Literature References

PubMed DOI Target Context # Activities
30006167 10.1016/j.ejmech.2018.06.058 Bel-7402 1
30006167 10.1016/j.ejmech.2018.06.058 HCT-116 1
30006167 10.1016/j.ejmech.2018.06.058 PANC-1 1
30006167 10.1016/j.ejmech.2018.06.058 A549 1
30006167 10.1016/j.ejmech.2018.06.058 U-87 MG 1

Data from ChEMBL 36 via Core Engine