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Compound Detail

CHEMBL5281278

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Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281278
Phase Preclinical
Structure Type MOL
InChI Key FBTBZRBTLWOLIA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
3.85
ALogP
8
HBA
2
HBD
82.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O
MW 457.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase
CHEMBL5491
 IC50 9.22 9.22 0.6 1
NCI-H1299
CHEMBL612255
 IC50 7.17 7.17 67.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 710.0 ng.hr.mL-1 Rattus norvegicus
Cmax 273.18 nM Rattus norvegicus
T1/2 3.56 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase IC50 = 0.6 nM 9.22 Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin... 36075370
NCI-H1299 IC50 = 67.0 nM 7.17 Antiproliferative activity against human NCI-H1299 cells assessed as cell growth... 36075370

Literature References

PubMed DOI Target Context # Activities
36075370 10.1016/j.bmcl.2022.128973 ADMET 4
36075370 10.1016/j.bmcl.2022.128973 Wee1-like protein kinase 1
36075370 10.1016/j.bmcl.2022.128973 NCI-H1299 1

Data from ChEMBL 36 via Core Engine