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Compound Detail

CHEMBL4793009

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COc1cccc(N2CCN(C(=O)n3c4ccccc4c(=O)c4ccccc43)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793009
Phase Preclinical
Structure Type MOL
InChI Key IIPIPSBNWYQWLQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
3.95
ALogP
5
HBA
0
HBD
54.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3
MW 413.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.58 7.58 26.0 1
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 26.0 nM 7.58 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 33212157
Unchecked IC50 = 330.0 nM 6.48 Inhibition of porcine brain tubulin polymerization assessed as reduction in tubu... 33212157

Literature References

PubMed DOI Target Context # Activities
33212157 10.1016/j.bmcl.2020.127687 Unchecked 3
33212157 10.1016/j.bmcl.2020.127687 K562 3
33212157 10.1016/j.bmcl.2020.127687 Ca-Ski 1
33212157 10.1016/j.bmcl.2020.127687 SNB-75 1
33212157 10.1016/j.bmcl.2020.127687 NCI-H460 1
33212157 10.1016/j.bmcl.2020.127687 MV4-11 1
33212157 10.1016/j.bmcl.2020.127687 L-363 1
33212157 10.1016/j.bmcl.2020.127687 DU-145 1
33212157 10.1016/j.bmcl.2020.127687 Ramos 1
33212157 10.1016/j.bmcl.2020.127687 PANC-1 1
33212157 10.1016/j.bmcl.2020.127687 HT-29 1
33212157 10.1016/j.bmcl.2020.127687 5637 1
33212157 10.1016/j.bmcl.2020.127687 HT-1080 1
33212157 10.1016/j.bmcl.2020.127687 MG-63 1
33212157 10.1016/j.bmcl.2020.127687 BXPC-3 1
33212157 10.1016/j.bmcl.2020.127687 IMR-90 1
33212157 10.1016/j.bmcl.2020.127687 SK-N-AS 1
33212157 10.1016/j.bmcl.2020.127687 Tubulin beta 1

Data from ChEMBL 36 via Core Engine