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Compound Detail

CHEMBL138757

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COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)N(N)C4=O)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138757
Phase Preclinical
Structure Type MOL
InChI Key JWTVUMQBSARDKR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

585.4
MW (Da)
2.83
ALogP
9
HBA
5
HBD
163.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22Cl2N4O7
MW 585.40
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness 0.67

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 7.0 7.0 100.0 1
B16
CHEMBL381
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 100.0 nM 7.0 Antiproliferative activity against P388 Murine Leukemia cells 8893841
B16 IC50 = 300.0 nM 6.52 Antiproliferative activity against B16 mouse melanoma cells 8893841

Literature References

PubMed DOI Target Context # Activities
8893841 10.1021/jm9603779 Protein kinase C alpha type 1
8893841 10.1021/jm9603779 Unchecked 1
8893841 10.1021/jm9603779 B16 1
8893841 10.1021/jm9603779 P388 1
8893841 10.1021/jm9603779 DNA topoisomerase 1 1
8893841 10.1021/jm9603779 DNA topoisomerase 2-beta 1
8893841 10.1021/jm9603779 Bacillus cereus 1

Data from ChEMBL 36 via Core Engine