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Compound Detail

CHEMBL568540

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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](NCCc4c[nH]cn4)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568540
Phase Preclinical
Structure Type MOL
InChI Key YTGOCWXNLVYIAS-QXTOHPMLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

541.9
MW (Da)
6.75
ALogP
4
HBA
4
HBD
81.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H59N3O2
MW 541.87
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.87

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.96 5.96 1100.0 1
P19
CHEMBL614064
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1100.0 nM 5.96 Cytotoxicity against human U937 cells after 3 days by trypan blue exclusion assa... 19821610
P19 IC50 = 2500.0 nM 5.6 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