Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1952035

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc([N+](=O)[O-])c(N3CC[C@@H](O)C3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1952035
Phase Preclinical
Structure Type MOL
InChI Key AIDMUEJGKCTNDD-UBYNWHESSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
2.00
ALogP
6
HBA
3
HBD
120.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O5
MW 370.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.39

Activity Summary

IC50 5 meas. best 8.52
EC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 8.0 7.2967 10.0 3
RKO
CHEMBL614879
 IC50 7.5 7.5 32.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.06 7.06 88.0 1
Molecular identity unknown
CHEMBL612546
 IC50 6.08 6.08 830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 3.0 nM 8.52 Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system usi... 12659774
Unchecked IC50 = 3.0 nM 8.52 Inhibition of CDK2/cyclin E (unknown origin) 33539089
Human betaherpesvirus 5 EC50 = 10.0 nM 8.0 Antiviral activity against HCMV AD169 infected in HFF cells incubated for 96 hrs 33539089
Human betaherpesvirus 5 EC50 = 10.0 nM 8.0 Antiviral activity against HCMV 33539089
RKO IC50 = 32.0 nM 7.5 Antiproliferative activity against human RKO cells after 5 days by MTT assay 12659774
MDA-MB-435 IC50 = 88.0 nM 7.06 Antiproliferative activity against human MDA-MB-435 cells after 5 days by MTT as... 12659774
Molecular identity unknown IC50 = 830.0 nM 6.08 Cell cycle arrest in human 1043SK cells assessed as accumulation at G1 phase mea... 12659774
Human betaherpesvirus 5 EC50 = 1300.0 nM 5.89 Antiviral activity against HCMV Merlin (RCMV 1111) infected in HFF cells incubat... 33539089

Literature References

PubMed DOI Target Context # Activities
33539089 10.1021/acs.jmedchem.0c01467 Human betaherpesvirus 5 3
12659774 10.1016/s0968-0896(03)00036-1 Cyclin-dependent kinase 2/cyclin E1 1
12659774 10.1016/s0968-0896(03)00036-1 RKO 1
12659774 10.1016/s0968-0896(03)00036-1 MDA-MB-435 1
12659774 10.1016/s0968-0896(03)00036-1 Molecular identity unknown 1
33539089 10.1021/acs.jmedchem.0c01467 Unchecked 1

Data from ChEMBL 36 via Core Engine