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Compound Detail

CHEMBL568120

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](NCCCCN)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568120
Phase Preclinical
Structure Type MOL
InChI Key LWUBVHHUZJIZGV-FJSNHDTHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.8
MW (Da)
5.81
ALogP
4
HBA
4
HBD
78.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H56N2O2
MW 488.80
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.30

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.58 5.58 2600.0 1
P19
CHEMBL614064
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 2600.0 nM 5.58 Cytotoxicity against human U937 cells after 3 days by trypan blue exclusion assa... 19821610
P19 IC50 = 2800.0 nM 5.55 Cytotoxicity against mouse P19 cells after 3 days by trypan blue exclusion assay 19821610

Literature References

PubMed DOI Target Context # Activities
19821610 10.1021/jm901063e U-937 2
19821610 10.1021/jm901063e P19 2

Data from ChEMBL 36 via Core Engine