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Compound Detail

CHEMBL151678

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COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL151678
Phase Preclinical
Structure Type MOL
InChI Key KLQHUUOZRTVODQ-JYFOCSDGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.34
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.87
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 C21H21NO3
MW 335.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.07

Activity Summary

IC50 8 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.09 6.09 810.0 1
L1210
CHEMBL386
 IC50 6.09 6.09 810.0 1
P388
CHEMBL389
 IC50 6.09 5.95 810.0 2
Unchecked
CHEMBL612545
 IC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse P388 cells assessed as cell growth inhi... 32172081
L1210 IC50 = 810.0 nM 6.09 Antiproliferative activity against mouse L1210 cells assessed as cell growth inh... 32172081
Unchecked IC50 = 810.0 nM 6.09 Antiproliferative activity against human Molt 4/C8 cells assessed as cell growth... 32172081
CCRF-CEM IC50 = 810.0 nM 6.09 Antiproliferative activity against human CEM cells assessed as cell growth inhib... 32172081
P388 IC50 = 1540.0 nM 5.81 Cytotoxicity against murine P388 cells. 11170648

Literature References

PubMed DOI Target Context # Activities
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
36758308 10.1016/j.ejmech.2023.115191 NCI-H460 2
32172081 10.1016/j.ejmech.2020.112177 P388 1
36758308 10.1016/j.ejmech.2023.115191 MRC5 1
36758308 10.1016/j.ejmech.2023.115191 HT-1080 1
36758308 10.1016/j.ejmech.2023.115191 HepG2 1
36758308 10.1016/j.ejmech.2023.115191 A549 1
32172081 10.1016/j.ejmech.2020.112177 CCRF-CEM 1
32172081 10.1016/j.ejmech.2020.112177 Unchecked 1
32172081 10.1016/j.ejmech.2020.112177 L1210 1
11170648 10.1021/jm0002580 P388 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
11170648 10.1021/jm0002580 Unchecked 1
11170648 10.1021/jm0002580 CCRF-CEM 1
11170648 10.1021/jm0002580 NON-PROTEIN TARGET 1
11170648 10.1021/jm0002580 L1210 1

Data from ChEMBL 36 via Core Engine