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Compound Detail

CHEMBL512524

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COc1ccc(/C=C/C(=O)c2ccc(N)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512524
Phase Preclinical
Structure Type MOL
InChI Key ZUQFGBMQBPDYSY-UXBLZVDNSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.18
ALogP
4
HBA
1
HBD
61.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO3
MW 283.33
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 4.75 4.75 18000.0 1
MOLT-4
CHEMBL614177
 IC50 4.7 4.7 20000.0 1
HeLa
CHEMBL399
 IC50 4.66 4.66 22000.0 1
L1210
CHEMBL386
 IC50 4.47 4.47 34000.0 1
FM3A
CHEMBL614297
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 18000.0 nM 4.75 Antiproliferative activity against human CEM cells after 48 hrs by Coulter count... 19250822
MOLT-4 IC50 = 20000.0 nM 4.7 Antiproliferative activity against human MOLT4 cells after 48 hrs by Coulter cou... 19250822
HeLa IC50 = 22000.0 nM 4.66 Antiproliferative activity against human HeLa cells after 48 hrs by Coulter coun... 19250822
L1210 IC50 = 34000.0 nM 4.47 Antiproliferative activity against mouse L1210 cells after 48 hrs by Coulter cou... 19250822
FM3A IC50 = 43000.0 nM 4.37 Antiproliferative activity against mouse FM3A cells after 48 hrs by Coulter coun... 19250822

Literature References

PubMed DOI Target Context # Activities
19250822 10.1016/j.bmcl.2009.02.038 L1210 1
19250822 10.1016/j.bmcl.2009.02.038 FM3A 1
19250822 10.1016/j.bmcl.2009.02.038 MOLT-4 1
19250822 10.1016/j.bmcl.2009.02.038 CCRF-CEM 1
19250822 10.1016/j.bmcl.2009.02.038 HeLa 1
- 10.1007/s00044-011-9549-9 SGC-7901 1
- 10.1007/s00044-011-9549-9 HT-29 1

Data from ChEMBL 36 via Core Engine