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Compound Detail

CHEMBL5435494

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COC(COc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435494
Phase Preclinical
Structure Type MOL
InChI Key PUTZFNVUICYHKT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
4.26
ALogP
7
HBA
0
HBD
60.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2N4O3
MW 463.37
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 3 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GCT
CHEMBL1075448
 IC50 5.53 5.53 2927.0 1
HT-1080
CHEMBL614580
 IC50 4.87 4.87 13612.0 1
RD
CHEMBL614144
 IC50 4.72 4.72 19070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GCT IC50 = 2927.0 nM 5.53 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
HT-1080 IC50 = 13612.0 nM 4.87 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
RD IC50 = 19070.0 nM 4.72 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
36001933 10.1016/j.ejmech.2022.114638 No relevant target 1

Data from ChEMBL 36 via Core Engine