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Compound Detail

CHEMBL3397752

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CCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccccn2)C(=O)/C(=C/c2ccccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397752
Phase Preclinical
Structure Type MOL
InChI Key KGGFYFVLQYQZGC-GEECTANVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
7.06
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N3O2
MW 487.69
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.22 6.22 600.0 1
HeLa
CHEMBL399
 IC50 6.16 6.16 700.0 1
CCRF-CEM
CHEMBL382
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 600.0 nM 6.22 Cytostatic activity against mouse L1210 cells 25577711
HeLa IC50 = 700.0 nM 6.16 Cytostatic activity against human HeLa cells 25577711
CCRF-CEM IC50 = 900.0 nM 6.05 Cytostatic activity against human CEM cells 25577711

Literature References

PubMed DOI Target Context # Activities
25577711 10.1016/j.bmc.2014.12.042 No relevant target 3
25577711 10.1016/j.bmc.2014.12.042 ADMET 2
25577711 10.1016/j.bmc.2014.12.042 CCRF-CEM 1
25577711 10.1016/j.bmc.2014.12.042 HeLa 1
25577711 10.1016/j.bmc.2014.12.042 L1210 1
25577711 10.1016/j.bmc.2014.12.042 WI-38 1
25577711 10.1016/j.bmc.2014.12.042 Tyrosinase 1

Data from ChEMBL 36 via Core Engine