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Compound Detail

CHEMBL3397750

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CCCCCCCC/C=C\CCCCCCCC(=O)N1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397750
Phase Preclinical
Structure Type MOL
InChI Key LFNRGTHHNGECTN-JZFADOFUSA-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 -0.01

Activity Summary

IC50 3 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.33 5.33 4700.0 1
L1210
CHEMBL386
 IC50 5.18 5.18 6600.0 1
CCRF-CEM
CHEMBL382
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4700.0 nM 5.33 Cytostatic activity against human HeLa cells 25577711
L1210 IC50 = 6600.0 nM 5.18 Cytostatic activity against mouse L1210 cells 25577711
CCRF-CEM IC50 = 8500.0 nM 5.07 Cytostatic activity against human CEM 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