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Compound Detail

CHEMBL4638374

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OCCNc1nc(NCCc2ccccc2)c2cnn(/C=C/c3ccccc3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638374
Phase Preclinical
Structure Type MOL
InChI Key LAOYAWHHLUVMFT-NTCAYCPXSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.51
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O
MW 400.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.76

Activity Summary

IC50 12 meas. best 6.24
Ki 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.24 5.8867 580.0 3
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 Ki 6.22 6.22 600.0 1
HepG2
CHEMBL395
 IC50 5.5 5.1267 3150.0 3
A2780
CHEMBL614004
 IC50 5.46 5.13 3470.0 3
Unchecked
CHEMBL612545
 IC50 4.98 4.93 10500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 580.0 nM 6.24 Cytotoxicity against human Huh-7 cells assessed as reduction in cell viability m... 34161866
Serine/threonine-protein kinase Sgk1 Ki = 600.0 nM 6.22 Inhibition of human N-terminal His6-tagged N-truncated human SGK1 harboring S422... 32435367
Huh-7 IC50 = 1880.0 nM 5.73 Cytotoxicity against human Huh-7 cells assessed as reduction in cell viability m... 34161866
Huh-7 IC50 = 2050.0 nM 5.69 Cytotoxicity against human Huh-7 cells assessed as reduction in cell viability m... 34161866
HepG2 IC50 = 3150.0 nM 5.5 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 34161866
A2780 IC50 = 3470.0 nM 5.46 Cytotoxicity against human A2780 cells assessed as reduction in cell viability m... 34161866
A2780 IC50 = 4560.0 nM 5.34 Cytotoxicity against human A2780 cells assessed as reduction in cell viability m... 34161866
HepG2 IC50 = 8290.0 nM 5.08 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 34161866
Unchecked IC50 = 10500.0 nM 4.98 Cytotoxicity against human GIN8 cells derived from invasive region of GBM patien... 32435367
Unchecked IC50 = 10700.0 nM 4.97 Cytotoxicity against human GCE28 cells derived from central tumor core of GBM pa... 32435367
Unchecked IC50 = 14400.0 nM 4.84 Cytotoxicity against human GIN28 cells derived from invasive region of GBM patie... 32435367
HepG2 IC50 = 15870.0 nM 4.8 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... 34161866
A2780 IC50 = 25640.0 nM 4.59 Cytotoxicity against human A2780 cells assessed as reduction in cell viability m... 34161866

Literature References

PubMed DOI Target Context # Activities
32435367 10.1021/acsmedchemlett.9b00530 Unchecked 12
34161866 10.1016/j.ejmech.2021.113653 ADMET 6
34161866 10.1016/j.ejmech.2021.113653 HepG2 4
34161866 10.1016/j.ejmech.2021.113653 Serine/threonine-protein kinase Sgk1 3
34161866 10.1016/j.ejmech.2021.113653 Huh-7 3
34161866 10.1016/j.ejmech.2021.113653 A2780 3
34161866 10.1016/j.ejmech.2021.113653 Unchecked 2
32435367 10.1021/acsmedchemlett.9b00530 Serine/threonine-protein kinase Sgk1 1
34161866 10.1016/j.ejmech.2021.113653 No relevant target 1

Data from ChEMBL 36 via Core Engine