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Compound Detail

CHEMBL5398696

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Nc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398696
Phase Preclinical
Structure Type MOL
InChI Key VMHDFBSMZKXPDL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
3.85
ALogP
5
HBA
1
HBD
58.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17Cl2N5
MW 374.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GCT
CHEMBL1075448
 IC50 6.3 6.3 498.0 1
HT-1080
CHEMBL614580
 IC50 6.19 6.19 647.0 1
RD
CHEMBL614144
 IC50 5.88 5.88 1322.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GCT IC50 = 498.0 nM 6.3 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
HT-1080 IC50 = 647.0 nM 6.19 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
RD IC50 = 1322.0 nM 5.88 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933

Literature References

PubMed DOI Target Context # Activities
36001933 10.1016/j.ejmech.2022.114638 HT-1080 1
36001933 10.1016/j.ejmech.2022.114638 RD 1
36001933 10.1016/j.ejmech.2022.114638 GCT 1
36001933 10.1016/j.ejmech.2022.114638 MCF7 1
36001933 10.1016/j.ejmech.2022.114638 Unchecked 1

Data from ChEMBL 36 via Core Engine