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Compound Detail

CHEMBL200935

DEAZANEPLANOCIN A
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Nc1ncnc2c1ccn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200935
Name DEAZANEPLANOCIN A
Phase Preclinical
Structure Type MOL
InChI Key LNNHUAXCDFXQNM-BBBLOLIVSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
-0.79
ALogP
7
HBA
4
HBD
117.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N4O3
MW 262.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.92

Activity Summary

IC50 6 meas. best 6.1
EC50 2 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 790.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.93 5.925 1170.0 2
Cowpox virus
CHEMBL612672
 EC50 5.92 5.92 1200.0 1
PC-3
CHEMBL390
 IC50 5.79 5.79 1620.0 1
A549
CHEMBL392
 IC50 5.74 5.74 1840.0 1
Vaccinia virus
CHEMBL613493
 EC50 5.47 5.47 3400.0 1
HCT-116
CHEMBL394
 IC50 4.98 4.98 10440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 790.0 nM 6.1 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... 26010585
NON-PROTEIN TARGET IC50 = 1170.0 nM 5.93 Cytotoxicity against human SKHEP1 cells assessed as inhibition of cell prolifera... 26010585
Cowpox virus EC50 = 1200.0 nM 5.92 Antiviral activity against Cowpox virus in HFF cells 16275078
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Cytotoxicity against human SNU638 cells assessed as inhibition of cell prolifera... 26010585
PC-3 IC50 = 1620.0 nM 5.79 Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... 26010585
A549 IC50 = 1840.0 nM 5.74 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... 26010585
Vaccinia virus EC50 = 3400.0 nM 5.47 Antiviral activity against Vaccinia virus in HFF cells 16275078
HCT-116 IC50 = 10440.0 nM 4.98 Cytotoxicity against human HCT116 cells assessed as inhibition of cell prolifera... 26010585

Literature References

PubMed DOI Target Context # Activities
16275078 10.1016/j.bmcl.2005.10.007 Cowpox virus 2
16275078 10.1016/j.bmcl.2005.10.007 Vaccinia virus 2
26010585 10.1021/acs.jmedchem.5b00553 NON-PROTEIN TARGET 2
16275078 10.1016/j.bmcl.2005.10.007 HFF 1
26010585 10.1021/acs.jmedchem.5b00553 Adenosylhomocysteinase 1
26010585 10.1021/acs.jmedchem.5b00553 A549 1
26010585 10.1021/acs.jmedchem.5b00553 HCT-116 1
26010585 10.1021/acs.jmedchem.5b00553 MDA-MB-231 1
26010585 10.1021/acs.jmedchem.5b00553 PC-3 1

Data from ChEMBL 36 via Core Engine