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Compound Detail

CHEMBL175834

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COc1c(N)cc(/C=C\c2ccc3ccccc3c2)cc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175834
Phase Preclinical
Structure Type MOL
InChI Key DUSCRKODPGAANJ-SREVYHEPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
4.18
ALogP
3
HBA
2
HBD
61.3
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 C19H18N2O
MW 290.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.24

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.3 5.3 5000.0 1
P388
CHEMBL389
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 5000.0 nM 5.3 Inhibitory concentration value against murine P-388 tumor cell line 15658869
HL-60 IC50 = 5000.0 nM 5.3 Inhibitory concentration value against human colon carcinoma H-116 or human canc... 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 NON-PROTEIN TARGET 1
15658869 10.1021/jm0310737 HL-60 1

Data from ChEMBL 36 via Core Engine