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Compound Detail

CHEMBL534484

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COc1ccc(/C=C/C(=O)Nc2cc(N)c3ccccc3c2CCCl)c(OC)n1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL534484
Phase Preclinical
Structure Type MOL
InChI Key ATWUBFODBMNKPZ-BXTVWIJMSA-N
Parent Compound CHEMBL1187937
Active Moiety CHEMBL1187937
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.9
MW (Da)
4.27
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N3O3
MW 448.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1
L1210
CHEMBL386
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 62.0 nM 7.21 The concentration required for inhibiting the growth of the murine B16-F0 melano... 15916443
L1210 IC50 = 180.0 nM 6.75 The concentration required for inhibiting the growth of the murine L1210 leukemi... 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