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Compound Detail

CHEMBL5219898

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O=C(Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1)c1cccc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219898
Phase Preclinical
Structure Type MOL
InChI Key RAOXVMAXTSTOSG-BNHMMOKISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

703.6
MW (Da)
6.65
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33Cl2FN6O4
MW 703.60
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.18 5.18 6640.0 1
HepG2
CHEMBL395
 IC50 4.97 4.97 10760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 6640.0 nM 5.18 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 10760.0 nM 4.97 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