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Compound Detail

CHEMBL326711

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CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326711
Phase Preclinical
Structure Type MOL
InChI Key URLWTPJXRLXCMF-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
1.63
ALogP
8
HBA
5
HBD
148.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N3O7
MW 501.50
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness 0.76

Activity Summary

IC50 12 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.28 5.6767 520.0 3
K562
CHEMBL385
 IC50 5.52 5.52 3000.0 1
SW-620
CHEMBL612262
 IC50 5.3 5.3 5000.0 1
P388
CHEMBL389
 IC50 5.22 5.22 6000.0 4
Protein kinase C alpha type
CHEMBL299
 IC50 4.23 4.1467 59000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 520.0 nM 6.28 Inhibition of murine B16 Melanoma cell proliferation 9341921
K562 IC50 = 3000.0 nM 5.52 Inhibitory concentration against K5662 leukemia cell line in MTS assay 15801850
B16 IC50 = 3300.0 nM 5.48 Inhibition of murine B16 Melanoma cell proliferation 9341921
SW-620 IC50 = 5000.0 nM 5.3 Inhibitory concentration against SW620 colorectal carcinoma cell line in MTS ass... 15801850
B16 IC50 = 5400.0 nM 5.27 Inhibition of murine B16 Melanoma cell proliferation 9341921
P388 IC50 = 6000.0 nM 5.22 Inhibition of P388 Leukemia cell proliferation 9341921
P388 IC50 = 6000.0 nM 5.22 Inhibition of P388 Leukemia cell proliferation 9341921
P388 IC50 = 6000.0 nM 5.22 Inhibition of P388 Leukemia cell proliferation 9341921
P388 IC50 = 6000.0 nM 5.22 Inhibition of P388 Leukemia cell proliferation 9341921
Protein kinase C alpha type IC50 = 59000.0 nM 4.23 Inhibition of Protein kinase C alpha 9341921
Protein kinase C alpha type IC50 = 62000.0 nM 4.21 Inhibition of Protein kinase C alpha 9341921
Protein kinase C alpha type IC50 = 99000.0 nM 4.0 Inhibition of Protein kinase C alpha 9341921

Literature References

PubMed DOI Target Context # Activities
9341921 10.1021/jm9702084 Protein kinase C alpha type 4
9341921 10.1021/jm9702084 P388 4
9341921 10.1021/jm9702084 Bacillus cereus 4
9341921 10.1021/jm9702084 DNA topoisomerase 1 4
9341921 10.1021/jm9702084 DNA topoisomerase II 4
9341921 10.1021/jm9702084 B16 3
15801850 10.1021/jm0493764 SW-620 1
15801850 10.1021/jm0493764 K562 1

Data from ChEMBL 36 via Core Engine