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Compound Detail

CHEMBL471695

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CC[C@H](C)[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471695
Phase Preclinical
Structure Type MOL
InChI Key WPTIYOIJEQLHRS-LBWQCTBNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.66
ALogP
8
HBA
4
HBD
150.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27NO8
MW 457.48
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 1.34

Activity Summary

IC50 2 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.76 4.76 17400.0 1
K562
CHEMBL385
 IC50 4.25 4.25 56700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 17400.0 nM 4.76 Cytotoxicity against mouse L1210 ATCC CCL 219 cells after 48 hrs by MTT assay 18558490
K562 IC50 = 56700.0 nM 4.25 Cytotoxicity against human K562 ATCC CCL 243 cells after 72 hrs by MTT assay 18558490

Literature References

PubMed DOI Target Context # Activities
18558490 10.1016/j.bmc.2008.05.069 CHO 2
18558490 10.1016/j.bmc.2008.05.069 L1210 1
18558490 10.1016/j.bmc.2008.05.069 NON-PROTEIN TARGET 1
18558490 10.1016/j.bmc.2008.05.069 DU-145 1
18558490 10.1016/j.bmc.2008.05.069 U-251 1
18558490 10.1016/j.bmc.2008.05.069 K562 1
18558490 10.1016/j.bmc.2008.05.069 MCF7 1

Data from ChEMBL 36 via Core Engine