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Compound Detail

CHEMBL484992

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CN(C)c1ccc(/C=C2\CNC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484992
Phase Preclinical
Structure Type MOL
InChI Key PQXIGFCAMSKVHL-IWGRKNQJSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.46
ALogP
4
HBA
1
HBD
35.6
PSA (Ų)
0.85
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 C23H27N3O
MW 361.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.33

Activity Summary

IC50 10 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.09 6.09 810.0 1
L1210
CHEMBL386
 IC50 6.09 5.23 810.0 2
P388
CHEMBL389
 IC50 6.09 6.09 810.0 1
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1
A549
CHEMBL392
 IC50 5.85 5.85 1400.0 1
SK-OV-3
CHEMBL614925
 IC50 4.85 4.85 14000.0 1
PC-3
CHEMBL390
 IC50 4.82 4.82 15000.0 1
B16
CHEMBL381
 IC50 4.49 4.49 32500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
L1210 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 810.0 nM 6.09 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 810.0 nM 6.09 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
A549 IC50 = 1400.0 nM 5.85 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 19046794
SK-OV-3 IC50 = 14000.0 nM 4.85 Cytotoxicity against human Scov3 cells after 72 hrs by MTT assay 19046794
PC-3 IC50 = 15000.0 nM 4.82 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19046794
B16 IC50 = 32500.0 nM 4.49 Cytotoxicity against Mus musculus (mouse) B16 cells assessed as growth inhibitio... -
L1210 IC50 = 42500.0 nM 4.37 Cytotoxicity against Mus musculus (mouse) L1210 cells assessed as growth inhibit... -

Literature References

PubMed DOI Target Context # Activities
19046794 10.1016/j.ejmech.2008.10.019 A549 1
19046794 10.1016/j.ejmech.2008.10.019 PC-3 1
19046794 10.1016/j.ejmech.2008.10.019 SK-OV-3 1
19046794 10.1016/j.ejmech.2008.10.019 NON-PROTEIN TARGET 1
20638855 10.1016/j.bmc.2010.06.055 NON-PROTEIN TARGET 1
- 10.1007/s00044-013-0557-9 L1210 1
- 10.1007/s00044-013-0557-9 B16 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