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Compound Detail

CHEMBL492212

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COc1ccc2c(N(C)C)c(C(=O)c3cc(OC)c(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492212
Phase Preclinical
Structure Type MOL
InChI Key OQQRKYNKMNGPEB-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.76
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.15

Activity Summary

IC50 10 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.32 7.32 48.0 2
FM3A
CHEMBL614297
 IC50 7.23 7.23 59.0 2
L1210
CHEMBL386
 IC50 7.19 7.19 65.0 2
K562
CHEMBL385
 IC50 7.17 7.17 68.0 1
CCRF-CEM
CHEMBL382
 IC50 7.11 7.11 78.0 2
Unchecked
CHEMBL612545
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 48.0 nM 7.32 Antiproliferative activity against human Molt4/C8 cells after 2 days 18755591
NON-PROTEIN TARGET IC50 = 48.0 nM 7.32 Cytotoxicity against human Molt4/C8 cells after 2 days 19736015
FM3A IC50 = 59.0 nM 7.23 Antiproliferative activity against mouse FM3A cells after 2 days 18755591
FM3A IC50 = 59.0 nM 7.23 Cytotoxicity against mouse FM3A0 cells after 2 days 19736015
L1210 IC50 = 65.0 nM 7.19 Antiproliferative activity against mouse L1210 cells after 2 days 18755591
L1210 IC50 = 65.0 nM 7.19 Cytotoxicity against mouse L1210 cells after 2 days 19736015
K562 IC50 = 68.0 nM 7.17 Cytotoxicity against human K-562 after 24 hrs 18755591
CCRF-CEM IC50 = 78.0 nM 7.11 Antiproliferative activity against human CEM cells after 2 days 18755591
CCRF-CEM IC50 = 78.0 nM 7.11 Cytotoxicity against human CEM cells after 2 days 19736015
Unchecked IC50 = 900.0 nM 6.05 Inhibition of bovine brain tubulin polymerization for 20 mins by turbidimetry 18755591

Literature References

PubMed DOI Target Context # Activities
18755591 10.1016/j.bmc.2008.08.029 K562 5
18755591 10.1016/j.bmc.2008.08.029 Unchecked 2
18755591 10.1016/j.bmc.2008.08.029 L1210 1
18755591 10.1016/j.bmc.2008.08.029 FM3A 1
18755591 10.1016/j.bmc.2008.08.029 NON-PROTEIN TARGET 1
18755591 10.1016/j.bmc.2008.08.029 CCRF-CEM 1
19736015 10.1016/j.bmc.2009.08.027 L1210 1
19736015 10.1016/j.bmc.2009.08.027 FM3A 1
19736015 10.1016/j.bmc.2009.08.027 NON-PROTEIN TARGET 1
19736015 10.1016/j.bmc.2009.08.027 CCRF-CEM 1
19736015 10.1016/j.bmc.2009.08.027 HeLa 1

Data from ChEMBL 36 via Core Engine