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Compound Detail

CHEMBL539083

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COc1ccc(/C=C/C(=O)Nc2cc(N)c3ccccc3c2CCCl)nc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539083
Phase Preclinical
Structure Type MOL
InChI Key WEDHMIQSQIAETE-BXTVWIJMSA-N
Parent Compound CHEMBL1189618
Active Moiety CHEMBL1189618
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.9
MW (Da)
4.26
ALogP
4
HBA
2
HBD
77.2
PSA (Ų)
0.38
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 C21H21Cl2N3O2
MW 418.32
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.26 6.26 550.0 1
Unchecked
CHEMBL612545
 IC50 6.12 6.12 750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 550.0 nM 6.26 The concentration required for inhibiting the growth of the murine L1210 leukemi... 15916443
Unchecked IC50 = 750.0 nM 6.12 The concentration required for inhibiting the growth of the murine B16-F0 melano... 15916443

Literature References

PubMed DOI Target Context # Activities
15916443 10.1021/jm050179u L1210 1
15916443 10.1021/jm050179u Unchecked 1

Data from ChEMBL 36 via Core Engine