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Compound Detail

CHEMBL5221052

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O=C(NCc1cn(CCNc2nonc2/C(=N/O)Nc2cccc(Cl)c2)nn1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5221052
Phase Preclinical
Structure Type MOL
InChI Key NFLDNROYLVNIMO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.9
MW (Da)
2.00
ALogP
11
HBA
4
HBD
168.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19ClN10O3
MW 482.89
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -2.29

Activity Summary

EC50 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 EC50 6.97 6.97 106.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa EC50 = 106.0 nM 6.97 Antiproliferative activity against human HeLa cells 35952367

Literature References

PubMed DOI Target Context # Activities
35952367 10.1021/acs.jmedchem.2c00263 Indoleamine 2,3-dioxygenase 2 3
35952367 10.1021/acs.jmedchem.2c00263 Indoleamine 2,3-dioxygenase 1 2
35952367 10.1021/acs.jmedchem.2c00263 HeLa 1

Data from ChEMBL 36 via Core Engine