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Compound Detail

CHEMBL5219258

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O=C(CCCc1ccccc1)Nc1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219258
Phase Preclinical
Structure Type MOL
InChI Key PYQRHLHAVSPJSV-JGBHCADMSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

727.7
MW (Da)
7.22
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 C39H40Cl2N6O4
MW 727.69
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.11 6.11 782.0 1
A549
CHEMBL392
 IC50 5.42 5.42 3780.0 1
HepG2
CHEMBL395
 IC50 4.97 4.97 10810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 782.0 nM 6.11 Inhibition of hedgehog signalling pathway in human A549 cells assessed as reduct... 36184028
A549 IC50 = 3780.0 nM 5.42 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 10810.0 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 Unchecked 1
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