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Compound Detail

CHEMBL4855447

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O=C(NNc1nc(N2CCOCC2)c2ccn(C3CC3)c2n1)Nc1cc(Cl)nc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855447
Phase Preclinical
Structure Type MOL
InChI Key MDKVDUVCSMFJEH-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.3
MW (Da)
3.45
ALogP
8
HBA
3
HBD
109.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl2N8O2
MW 463.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

EC50 3 meas.

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.12 10^4/M/s Homo sapiens

Literature References

PubMed DOI Target Context # Activities
34411894 10.1016/j.ejmech.2021.113775 Sphingosine 1-phosphate receptor 2 3
34411894 10.1016/j.ejmech.2021.113775 Unchecked 1
34411894 10.1016/j.ejmech.2021.113775 HCT-116 1
34411894 10.1016/j.ejmech.2021.113775 NCM460 1

Data from ChEMBL 36 via Core Engine