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Compound Detail

CHEMBL5219605

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O=C(Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1)C(/C=C/Cl)C/C=C/C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219605
Phase Preclinical
Structure Type MOL
InChI Key VSQNQWBQIZKQFM-PKEIOMNTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

792.1
MW (Da)
8.07
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H36Cl3F3N6O4
MW 792.09
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness -0.39

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.42 5.42 3830.0 1
HepG2
CHEMBL395
 IC50 5.02 5.02 9570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3830.0 nM 5.42 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 9570.0 nM 5.02 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36184028

Literature References

PubMed DOI Target Context # Activities
36184028 10.1016/j.bmcl.2022.129011 A549 1
36184028 10.1016/j.bmcl.2022.129011 HepG2 1
36184028 10.1016/j.bmcl.2022.129011 L02 1

Data from ChEMBL 36 via Core Engine