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Compound Detail

CHEMBL5404458

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OCCOc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404458
Phase Preclinical
Structure Type MOL
InChI Key VJYDZOFZGYJNEU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
3.63
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20Cl2N4O2
MW 419.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RD
CHEMBL614144
 IC50 6.39 6.39 407.0 1
HT-1080
CHEMBL614580
 IC50 6.3 6.3 500.0 1
GCT
CHEMBL1075448
 IC50 6.18 6.18 667.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 72.5 mL.min-1.g-1 Mus musculus
T1/2 0.3183 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RD IC50 = 407.0 nM 6.39 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933
HT-1080 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
GCT IC50 = 667.0 nM 6.18 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933

Literature References

PubMed DOI Target Context # Activities
36001933 10.1016/j.ejmech.2022.114638 ADMET 3
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