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Compound Detail

CHEMBL5219502

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

Basic Information

ChEMBL ID CHEMBL5219502
Phase Preclinical
Structure Type MOL
InChI Key QGXQDJRDBZYCGO-AKGWNBJDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

637.6
MW (Da)
5.61
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34Cl2N6O4
MW 637.57
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.06 6.06 873.0 1
A549
CHEMBL392
 IC50 5.59 5.59 2550.0 1
HepG2
CHEMBL395
 IC50 5.26 5.26 5460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 873.0 nM 6.06 Inhibition of hedgehog signalling pathway in human A549 cells assessed as reduct... 36184028
A549 IC50 = 2550.0 nM 5.59 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36184028
HepG2 IC50 = 5460.0 nM 5.26 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