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Compound Detail

CHEMBL4852400

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C[C@@H]1CCN(c2nc(N3CCOCC3)cc(=O)[nH]2)[C@H]1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852400
Phase Preclinical
Structure Type MOL
InChI Key OVFIHIWNXSZYOH-WBVHZDCISA-N
4
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
2.06
ALogP
5
HBA
1
HBD
61.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O2
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 9.0
Ki 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-protein kinase ATM
CHEMBL3797
 Ki 9.4 9.4 0.4 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 9.0 8.025 1.0 2
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 Ki 8.22 8.22 6.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 Ki 6.96 6.96 110.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 5.26 5.26 5500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 410.0 nM.hr.kg/mg Mus musculus
AUC 400.0 nM.hr.kg/mg Mus musculus
CL 115.0 mL.min-1.kg-1 Mus musculus
F 78.0 % Mus musculus
T1/2 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM Ki = 0.4 nM 9.4 Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease... 33783225
Serine-protein kinase ATM IC50 = 1.0 nM 9.0 Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... -
Phosphatidylinositol 3-kinase catalytic subunit type 3 Ki = 6.0 nM 8.22 Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculo... 33783225
Serine-protein kinase ATM IC50 = 90.0 nM 7.05 Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimula... 33783225
DNA-dependent protein kinase catalytic subunit Ki = 110.0 nM 6.96 Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length ... 33783225
Serine/threonine-protein kinase ATR IC50 = 5500.0 nM 5.26 Inhibition of ATR in human HT-29 cells assessed as reduction in CHK1 phosphoryla... 33783225

Literature References

PubMed DOI Target Context # Activities
33783225 10.1021/acs.jmedchem.1c00114 ADMET 8
33783225 10.1021/acs.jmedchem.1c00114 Serine-protein kinase ATM 2
33783225 10.1021/acs.jmedchem.1c00114 Unchecked 2
33783225 10.1021/acs.jmedchem.1c00114 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
33783225 10.1021/acs.jmedchem.1c00114 No relevant target 1
33783225 10.1021/acs.jmedchem.1c00114 DNA-dependent protein kinase catalytic subunit 1
33783225 10.1021/acs.jmedchem.1c00114 Serine/threonine-protein kinase ATR 1

Data from ChEMBL 36 via Core Engine