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Compound Detail

CHEMBL5425392

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CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5425392
Phase Preclinical
Structure Type MOL
InChI Key UCZNHEPLEMURGW-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
4.11
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N6O2
MW 448.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

IC50 6 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-protein kinase ATM
CHEMBL3797
 IC50 8.76 8.76 1.8 1
HCT-116
CHEMBL394
 IC50 8.75 8.75 1.8 1
MCF7
CHEMBL387
 IC50 7.3 6.9875 50.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 5.2 mL.min-1.g-1 Homo sapiens
T1/2 4.45 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM IC50 = 1.75 nM 8.76 Inhibition of ATM (unknown origin) preincubated with compound for 30 mins follow... 37438997
HCT-116 IC50 = 1.76 nM 8.75 Inhibition of colony formation in human HCT-116 cells preincubated for 1 hr foll... 37438997
MCF7 IC50 = 50.0 nM 7.3 Synergistic antiproliferative activity against human MCF7 cells assessed as Etop... 37438997
MCF7 IC50 = 90.0 nM 7.05 Synergistic antiproliferative activity against human MCF7 cells assessed as Etop... 37438997
MCF7 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MCF7 cells assessed as irinotecan IC50 ... 37438997
MCF7 IC50 = 160.0 nM 6.8 Synergistic antiproliferative activity against human MCF7 cells assessed as irin... 37438997

Literature References

PubMed DOI Target Context # Activities
37438997 10.1021/acs.jmedchem.3c00082 MCF7 9
37438997 10.1021/acs.jmedchem.3c00082 HCT-116 4
37438997 10.1021/acs.jmedchem.3c00082 ADMET 2
37438997 10.1021/acs.jmedchem.3c00082 Serine-protein kinase ATM 1
37438997 10.1021/acs.jmedchem.3c00082 SW-620 1

Data from ChEMBL 36 via Core Engine