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Compound Detail

CHEMBL5276316

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O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)C/C1=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5276316
Phase Preclinical
Structure Type MOL
InChI Key QMSIRGOAEILHHU-ROOOYFERSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
6.48
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H27NO4
MW 525.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.17

Activity Summary

IC50 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 6.66 6.66 221.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 2
CCRF-CEM
CHEMBL382
 IC50 5.79 5.79 1610.0 1
L1210
CHEMBL386
 IC50 5.27 5.27 5340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 221.0 nM 6.66 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
Unchecked IC50 = 1600.0 nM 5.8 Cytotoxicity against human Molt 4/C8 cells assessed as inhibition of cell growth... 30114660
Unchecked IC50 = 1600.0 nM 5.8 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 1610.0 nM 5.79 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
L1210 IC50 = 5340.0 nM 5.27 Cytotoxicity against mouse L1210 cells assessed as inhibition of cell growth inc... 30114660
L1210 IC50 = 5340.0 nM 5.27 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081

Literature References

PubMed DOI Target Context # Activities
30114660 10.1016/j.ejmech.2018.08.017 L1210 1
30114660 10.1016/j.ejmech.2018.08.017 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 P388 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
32172081 10.1016/j.ejmech.2020.112177 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine