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Compound Detail

CHEMBL3397739

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CCCCCCCCCCCCCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3397739
Phase Preclinical
Structure Type MOL
InChI Key RNWSWTBHMCZUSD-AMLXCYGQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

485.7
MW (Da)
8.27
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.20
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 C33H43NO2
MW 485.71
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.18

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.32 5.32 4800.0 1
CCRF-CEM
CHEMBL382
 IC50 5.14 5.14 7200.0 1
L1210
CHEMBL386
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4800.0 nM 5.32 Cytostatic activity against human HeLa cells 25577711
CCRF-CEM IC50 = 7200.0 nM 5.14 Cytostatic activity against human CEM cells 25577711
L1210 IC50 = 18000.0 nM 4.75 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

Data from ChEMBL 36 via Core Engine