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Compound Detail

CHEMBL5290782

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CCCc1cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290782
Phase Preclinical
Structure Type MOL
InChI Key DOKQNWOVZXEACS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.71
ALogP
9
HBA
1
HBD
97.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N7O2S
MW 505.65
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase
CHEMBL5491
 IC50 8.08 8.08 8.3 1
NCI-H1299
CHEMBL612255
 IC50 6.35 6.35 451.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase IC50 = 8.3 nM 8.08 Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kin... 36075370
NCI-H1299 IC50 = 451.0 nM 6.35 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 Wee1-like protein kinase 1
36075370 10.1016/j.bmcl.2022.128973 NCI-H1299 1

Data from ChEMBL 36 via Core Engine