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Compound Detail

CHEMBL5218819

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O=C(CC1CCOCC1)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5218819
Phase Preclinical
Structure Type MOL
InChI Key LXIIWFQVZAZURS-BNHMMOKISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

707.7
MW (Da)
6.01
ALogP
10
HBA
1
HBD
103.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40Cl2N6O5
MW 707.66
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.0 5.0 10010.0 1
HepG2
CHEMBL395
 IC50 4.68 4.68 21060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 10010.0 nM 5.0 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 21060.0 nM 4.68 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