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Compound Detail

CHEMBL2322512

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COc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322512
Phase Preclinical
Structure Type MOL
InChI Key UDGSMCKILRWBIJ-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.70
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.88
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 C19H22O5
MW 330.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.68

Activity Summary

IC50 13 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.33 7.315 47.2 2
Unchecked
CHEMBL612545
 IC50 7.27 6.98 53.5 2
U2OS
CHEMBL615023
 IC50 7.24 7.24 57.2 1
HUVEC
CHEMBL613979
 IC50 6.89 6.89 130.0 1
CEM-DNR
CHEMBL614547
 IC50 6.65 6.65 223.0 1
BJ
CHEMBL614358
 IC50 6.54 6.54 286.0 1
B16
CHEMBL381
 IC50 6.5 6.5 320.0 1
K562
CHEMBL385
 IC50 6.2 6.2 631.0 1
CCRF-CEM
CHEMBL382
 IC50 6.16 6.16 693.0 1
A549
CHEMBL392
 IC50 6.16 6.16 693.0 1
Tubulin
CHEMBL2095182
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 47.2 nM 7.33 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 31401010
HCT-116 IC50 = 50.2 nM 7.3 Cytotoxicity against p53 deficient human HCT116 cells assessed as reduction in c... 31401010
Unchecked IC50 = 53.5 nM 7.27 Cytotoxicity against human K562-TAX cells assessed as reduction in cell viabilit... 31401010
U2OS IC50 = 57.2 nM 7.24 Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... 31401010
HUVEC IC50 = 130.0 nM 6.89 Cytotoxicity against HUVEC assessed as reduction in cell viability incubated for... 31401010
Unchecked IC50 = 204.0 nM 6.69 Cytotoxicity against human MCR5 cells assessed as reduction in cell viability in... 31401010
CEM-DNR IC50 = 223.0 nM 6.65 Cytotoxicity against human CEM/DNR cells assessed as reduction in cell viability... 31401010
BJ IC50 = 286.0 nM 6.54 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 31401010
B16 IC50 = 320.0 nM 6.5 Cytotoxicity against mouse B16 cells after 48 hrs by MTT assay 23369686
K562 IC50 = 631.0 nM 6.2 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31401010
A549 IC50 = 693.0 nM 6.16 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31401010
CCRF-CEM IC50 = 693.0 nM 6.16 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 31401010
Tubulin IC50 = 1000.0 nM 6.0 Inhibition of tubulin (unknown origin) assessed as inhibition of GTP-induced pol... 23369686

Literature References

PubMed DOI Target Context # Activities
31401010 10.1016/j.bmc.2019.07.048 CCRF-CEM 15
31401010 10.1016/j.bmc.2019.07.048 Unchecked 5
31401010 10.1016/j.bmc.2019.07.048 Tubulin 4
31401010 10.1016/j.bmc.2019.07.048 HCT-116 2
23369686 10.1016/j.bmc.2012.11.056 B16 1
23369686 10.1016/j.bmc.2012.11.056 NON-PROTEIN TARGET 1
23369686 10.1016/j.bmc.2012.11.056 Tubulin 1
31401010 10.1016/j.bmc.2019.07.048 BJ 1
31401010 10.1016/j.bmc.2019.07.048 HUVEC 1
31401010 10.1016/j.bmc.2019.07.048 A549 1
31401010 10.1016/j.bmc.2019.07.048 U2OS 1
31401010 10.1016/j.bmc.2019.07.048 K562 1
31401010 10.1016/j.bmc.2019.07.048 CEM-DNR 1

Data from ChEMBL 36 via Core Engine