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Compound Detail

CHEMBL5427412

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

Basic Information

ChEMBL ID CHEMBL5427412
Phase Preclinical
Structure Type MOL
InChI Key YGPFUBJZFPQFJZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
4.22
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19Cl2N5O
MW 416.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.83

Activity Summary

IC50 3 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RD
CHEMBL614144
 IC50 5.13 5.13 7407.0 1
GCT
CHEMBL1075448
 IC50 4.97 4.97 10750.0 1
HT-1080
CHEMBL614580
 IC50 4.97 4.97 10810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RD IC50 = 7407.0 nM 5.13 Antiproliferative activity against human RD cells assessed as inhibition of cell... 36001933
HT-1080 IC50 = 10810.0 nM 4.97 Antiproliferative activity against human HT-1080 cells assessed as inhibition of... 36001933
GCT IC50 = 10750.0 nM 4.97 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 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