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Compound Detail

CHEMBL3397755

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

Basic Information

ChEMBL ID CHEMBL3397755
Phase Preclinical
Structure Type MOL
InChI Key ZTNYOZCFSALMCZ-CDVABZLTSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

541.8
MW (Da)
8.39
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47N3O2
MW 541.78
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.21 5.21 6200.0 1
L1210
CHEMBL386
 IC50 5.12 5.12 7600.0 1
HeLa
CHEMBL399
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 6200.0 nM 5.21 Cytostatic activity against human CEM cells 25577711
L1210 IC50 = 7600.0 nM 5.12 Cytostatic activity against mouse L1210 cells 25577711
HeLa IC50 = 15000.0 nM 4.82 Cytostatic activity against human HeLa cells 25577711

Literature References

PubMed DOI Target Context # Activities
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 ADMET 1

Data from ChEMBL 36 via Core Engine