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Compound Detail

CHEMBL1254905

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COc1cc(-c2ncn(C)c2-c2ccc(N(C)C)cc2)cc(Br)c1OC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254905
Phase Preclinical
Structure Type MOL
InChI Key CSYQJCWXOOOXEQ-UHFFFAOYSA-N
Parent Compound CHEMBL1615838
Active Moiety CHEMBL1615838
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
4.60
ALogP
5
HBA
0
HBD
39.5
PSA (Ų)
0.61
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 C20H23BrClN3O2
MW 452.78
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 9.7 9.7 0.2 1
HT-29
CHEMBL384
 IC50 8.37 8.37 4.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 0.2 nM 9.7 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 20731355
HT-29 IC50 = 4.3 nM 8.37 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 20731355
NON-PROTEIN TARGET IC50 = 860.0 nM 6.07 Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay 20731355

Literature References

PubMed DOI Target Context # Activities
20731355 10.1021/jm100345r NON-PROTEIN TARGET 5
20731355 10.1021/jm100345r HL-60 3
20731355 10.1021/jm100345r 518A2 2
20731355 10.1021/jm100345r HT-29 1

Data from ChEMBL 36 via Core Engine