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Compound Detail

CHEMBL3628558

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CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N4CCC[C@H]4C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628558
Phase Preclinical
Structure Type MOL
InChI Key TZJMRBFLZQMJSP-RWOYJDQKSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.6
MW (Da)
4.69
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35NO4
MW 425.57
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 2.19

Activity Summary

IC50 6 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.45 4.45 35440.0 1
HeLa
CHEMBL399
 IC50 4.44 4.44 36230.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 39630.0 1
A549
CHEMBL392
 IC50 4.31 4.31 49210.0 1
MDA-MB-453
CHEMBL614334
 IC50 4.22 4.22 60630.0 1
MRC5
CHEMBL614181
 IC50 4.02 4.02 96020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 35440.0 nM 4.45 Cytotoxicity against human K562 cells assessed as cell survival after 72 hrs by ... 26476666
HeLa IC50 = 36230.0 nM 4.44 Cytotoxicity against human HeLa cells assessed as cell survival after 72 hrs by ... 26476666
NON-PROTEIN TARGET IC50 = 39630.0 nM 4.4 Cytotoxicity against human Fem-X cells assessed as cell survival after 72 hrs by... 26476666
A549 IC50 = 49210.0 nM 4.31 Cytotoxicity against human A549 cells assessed as cell survival after 72 hrs by ... 26476666
MDA-MB-453 IC50 = 60630.0 nM 4.22 Cytotoxicity against human MDA-MB-453 cells assessed as cell survival after 72 h... 26476666
MRC5 IC50 = 96020.0 nM 4.02 Cytotoxicity against human MRC5 cells assessed as cell survival after 72 hrs by ... 26476666

Literature References

PubMed DOI Target Context # Activities
26476666 10.1016/j.bmc.2015.09.044 Micrococcus flavus 1
26476666 10.1016/j.bmc.2015.09.044 Artemia salina 1
26476666 10.1016/j.bmc.2015.09.044 Aspergillus brasiliensis 1
26476666 10.1016/j.bmc.2015.09.044 Saccharomyces cerevisiae 1
26476666 10.1016/j.bmc.2015.09.044 Candida albicans 1
26476666 10.1016/j.bmc.2015.09.044 Pseudomonas aeruginosa 1
26476666 10.1016/j.bmc.2015.09.044 Salmonella enterica 1
26476666 10.1016/j.bmc.2015.09.044 Proteus hauseri 1
26476666 10.1016/j.bmc.2015.09.044 Escherichia coli 1
26476666 10.1016/j.bmc.2015.09.044 Clostridium sporogenes 1
26476666 10.1016/j.bmc.2015.09.044 A549 1
26476666 10.1016/j.bmc.2015.09.044 Micrococcus luteus 1
26476666 10.1016/j.bmc.2015.09.044 Bacillus subtilis 1
26476666 10.1016/j.bmc.2015.09.044 Kocuria rhizophila 1
26476666 10.1016/j.bmc.2015.09.044 Staphylococcus aureus 1
26476666 10.1016/j.bmc.2015.09.044 MRC5 1
26476666 10.1016/j.bmc.2015.09.044 MDA-MB-453 1
26476666 10.1016/j.bmc.2015.09.044 K562 1
26476666 10.1016/j.bmc.2015.09.044 NON-PROTEIN TARGET 1
26476666 10.1016/j.bmc.2015.09.044 HeLa 1

Data from ChEMBL 36 via Core Engine