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Compound Detail

CHEMBL5404969

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NCCOc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404969
Phase Preclinical
Structure Type MOL
InChI Key DKXBCYVEXDAQOD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
3.60
ALogP
6
HBA
1
HBD
67.5
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 C20H21Cl2N5O
MW 418.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GCT
CHEMBL1075448
 IC50 5.45 5.45 3551.0 1
HT-1080
CHEMBL614580
 IC50 5.41 5.41 3885.0 1
RD
CHEMBL614144
 IC50 5.34 5.34 4575.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.6 mL.min-1.g-1 Mus musculus
T1/2 2.417 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GCT IC50 = 3551.0 nM 5.45 Antiproliferative activity against human GCT cells assessed as inhibition of cel... 36001933
HT-1080 IC50 = 3885.0 nM 5.41 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
RD IC50 = 4575.0 nM 5.34 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 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