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Compound Detail

CHEMBL1254819

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COc1ccc(-c2c(-c3cc(Br)c(OC)c(OC)c3)ncn2C)cc1N.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1254819
Phase Preclinical
Structure Type MOL
InChI Key GDKMGBCYXLUWPE-UHFFFAOYSA-N
Parent Compound CHEMBL1615826
Active Moiety CHEMBL1615826
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.12
ALogP
6
HBA
1
HBD
71.5
PSA (Ų)
0.63
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 C19H22BrCl2N3O3
MW 491.21
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.34

Activity Summary

IC50 7 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 10.7 10.7 0.0 1
HL-60
CHEMBL383
 IC50 10.0 10.0 0.1 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.19 7.258 6.4 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 0.02 nM 10.7 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 20731355
HL-60 IC50 = 0.1 nM 10.0 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 20731355
NON-PROTEIN TARGET IC50 = 6.4 nM 8.19 Cytotoxicity against human 518A2 cells after 72 hrs by MTT assay 20731355
NON-PROTEIN TARGET IC50 = 22.0 nM 7.66 Cytotoxicity against human H12.1 cells after 96 hrs by SRB assay 20731355
NON-PROTEIN TARGET IC50 = 54.0 nM 7.27 Cytotoxicity against human cisplatin-resistant 1411HP cells after 96 hrs by SRB ... 20731355
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Cytotoxicity against human vinblastine-resistant KBV1 cells after 72 hrs by MTT ... 20731355
NON-PROTEIN TARGET IC50 = 340.0 nM 6.47 Cytotoxicity against human multidrug-resistant MCF7/Topo cells after 72 hrs by M... 20731355

Literature References

PubMed DOI Target Context # Activities
20731355 10.1021/jm100345r NON-PROTEIN TARGET 11
20731355 10.1021/jm100345r HL-60 4
20731355 10.1021/jm100345r Mus musculus 2
20731355 10.1021/jm100345r 518A2 2
20731355 10.1021/jm100345r Unchecked 1
20731355 10.1021/jm100345r HT-29 1

Data from ChEMBL 36 via Core Engine