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Compound Detail

CHEMBL1545634

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CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1545634
Phase Preclinical
Structure Type MOL
InChI Key CNYGFPPAGUCRIC-UHFFFAOYSA-L
Parent Compound CHEMBL1181633
Active Moiety CHEMBL1181633
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
4.39
ALogP
1
HBA
0
HBD
6.2
PSA (Ų)
0.76
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 C52H54N4O12
MW 927.02
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.41

Activity Summary

IC50 11 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.04 7.2782 9.2 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9.22 nM 8.04 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 9.82 nM 8.01 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 9.83 nM 8.01 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 17.87 nM 7.75 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 21.76 nM 7.66 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 35.36 nM 7.45 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 60.5 nM 7.22 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 118.29 nM 6.93 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 160.8 nM 6.79 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 363.4 nM 6.44 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
Unchecked IC50 = 1724.4 nM 5.76 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -

Data from ChEMBL 36 via Core Engine