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Compound Detail

CHEMBL493146

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc3c1c2N(CCN1CCOCC1)C=N3.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493146
Phase Preclinical
Structure Type MOL
InChI Key IVPZUFJPOMNJIV-YCBFMBTMSA-N
Parent Compound CHEMBL1187199
Active Moiety CHEMBL1187199
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
1.89
ALogP
10
HBA
1
HBD
109.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClN5O5
MW 538.00
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.25

Activity Summary

IC50 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.66 8.66 2.2 1
NCI-H460
CHEMBL396
 IC50 8.14 8.14 7.2 1
QG-56
CHEMBL612268
 IC50 8.03 8.03 9.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2.2 nM 8.66 Antiproliferative activity against human HCT116 cells after 3 days 19254843
NCI-H460 IC50 = 7.2 nM 8.14 Antiproliferative activity against human NCI-H460 cells after 3 days 19254843
QG-56 IC50 = 9.4 nM 8.03 Antiproliferative activity against human QG56 cells after 3 days 19254843

Literature References

PubMed DOI Target Context # Activities
19254843 10.1016/j.bmcl.2009.02.031 HCT-116 1
19254843 10.1016/j.bmcl.2009.02.031 QG-56 1
19254843 10.1016/j.bmcl.2009.02.031 NCI-H460 1

Data from ChEMBL 36 via Core Engine