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Compound Detail

CHEMBL5437189

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O=C(O)CCOc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437189
Phase Preclinical
Structure Type MOL
InChI Key RLFJSLVUBBAMGM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

447.3
MW (Da)
4.12
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20Cl2N4O3
MW 447.32
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

IC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GCT
CHEMBL1075448
 IC50 6.12 6.12 756.0 1
RD
CHEMBL614144
 IC50 5.95 5.95 1118.0 1
HT-1080
CHEMBL614580
 IC50 5.82 5.82 1532.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GCT IC50 = 756.0 nM 6.12 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
RD IC50 = 1118.0 nM 5.95 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933
HT-1080 IC50 = 1532.0 nM 5.82 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 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
36001933 10.1016/j.ejmech.2022.114638 No relevant target 1

Data from ChEMBL 36 via Core Engine