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Compound Detail

CHEMBL4567193

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Cc1cc(C)c(CNc2nc(-c3ccc(N4CCNCC4)nc3)nc3[nH]cnc23)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567193
Phase Preclinical
Structure Type MOL
InChI Key SAPXNZUZLRYYNA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
1.74
ALogP
8
HBA
4
HBD
127.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N9O
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.58 5.58 2650.0 1
HepG2
CHEMBL395
 IC50 5.22 5.22 6020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
HepG2 IC50 = 6020.0 nM 5.22 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375

Literature References

PubMed DOI Target Context # Activities
31610375 10.1016/j.ejmech.2019.111728 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1
31610375 10.1016/j.ejmech.2019.111728 HepG2 1

Data from ChEMBL 36 via Core Engine