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Compound Detail

CHEMBL5567587

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CN(C)CCNc1c2c(c(NCCN(C)C)c3[nH]nnc13)C(=O)c1ccccc1C2=O.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567587
Phase Preclinical
Structure Type MOL
InChI Key KVHLJLUJVLINGU-UHFFFAOYSA-N
Parent Compound CHEMBL6069514
Active Moiety CHEMBL6069514
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
1.68
ALogP
8
HBA
3
HBD
106.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H29Cl2N7O2
MW 494.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.11 5.11 7800.0 1
K562
CHEMBL385
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human HCT-116 cells by MTT assay 38387333
K562 IC50 = 50000.0 nM 4.3 Antiproliferative activity against human K562 cells by MTT assay 38387333

Literature References

PubMed DOI Target Context # Activities
38387333 10.1016/j.ejmech.2024.116222 K562 1
38387333 10.1016/j.ejmech.2024.116222 HCT-116 1
38387333 10.1016/j.ejmech.2024.116222 MDA-MB-231 1
38387333 10.1016/j.ejmech.2024.116222 Unchecked 1
38387333 10.1016/j.ejmech.2024.116222 ADMET 1

Data from ChEMBL 36 via Core Engine