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Compound Detail

CHEMBL3397746

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

Basic Information

ChEMBL ID CHEMBL3397746
Phase Preclinical
Structure Type MOL
InChI Key HAUJNYSXICQTFT-CRYYDKFDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
6.28
ALogP
4
HBA
0
HBD
63.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3O2
MW 459.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.96 5.96 1100.0 1
HeLa
CHEMBL399
 IC50 5.58 5.58 2600.0 1
L1210
CHEMBL386
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1100.0 nM 5.96 Cytostatic activity against human CEM cells 25577711
HeLa IC50 = 2600.0 nM 5.58 Cytostatic activity against human HeLa cells 25577711
L1210 IC50 = 2800.0 nM 5.55 Cytostatic activity against mouse L1210 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
25577711 10.1016/j.bmc.2014.12.042 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine