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Compound Detail

CHEMBL179749

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COc1ccc(/C=C\c2ccc3ccccc3c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179749
Phase Preclinical
Structure Type MOL
InChI Key HZTPITOOFSOVEQ-SREVYHEPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
4.60
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17NO
MW 275.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.10

Activity Summary

IC50 3 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.44 6.44 360.0 1
HT-29
CHEMBL384
 IC50 5.74 5.74 1820.0 1
P388
CHEMBL389
 IC50 5.74 5.74 1820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 360.0 nM 6.44 Inhibitory concentration value against human colon carcinoma H-116 tumor cell li... 15658869
P388 IC50 = 1820.0 nM 5.74 Inhibitory concentration value against murine P-388 tumor cell line 15658869
HT-29 IC50 = 1820.0 nM 5.74 Inhibitory concentration value against human colon adenocarcinoma HT-29 tumor ce... 15658869

Literature References

PubMed DOI Target Context # Activities
15658869 10.1021/jm0310737 P388 1
15658869 10.1021/jm0310737 A549 1
15658869 10.1021/jm0310737 HT-29 1
15658869 10.1021/jm0310737 SK-MEL-28 1
15658869 10.1021/jm0310737 HCT-116 1

Data from ChEMBL 36 via Core Engine