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Compound Detail

CHEMBL1765750

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CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@H](C)C[C@@H](N(C)C(=O)OC(C)(C)C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765750
Phase Preclinical
Structure Type MOL
InChI Key FGVBXWYMYMNXGE-GDBMZVCRSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
3.73
ALogP
8
HBA
3
HBD
125.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N8O2
MW 466.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.07

Activity Summary

IC50 10 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 9.1 8.29 0.8 3
Aurora kinase A
CHEMBL4722
 IC50 6.9 6.9 125.9 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.72 6.67 190.0 2
Aurora kinase B
CHEMBL2185
 IC50 6.6 6.6 251.2 1
OCI-AML2
CHEMBL2366220
 IC50 6.42 6.42 380.0 1
K562
CHEMBL385
 IC50 4.77 4.77 17000.0 1
HEL
CHEMBL613888
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 IC50 = 0.7943 nM 9.1 Inhibition of PDK1 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 9.0 nM 8.05 Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 c... 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 19.0 nM 7.72 Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 c... 21341675
Aurora kinase A IC50 = 125.89 nM 6.9 Inhibition of aurora A 21341675
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Antiproliferative activity against human F-36P cells 21341675
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Antiproliferative activity against human OCI-AML3 cells 21341675
Aurora kinase B IC50 = 251.19 nM 6.6 Inhibition of aurora B 21341675
OCI-AML2 IC50 = 380.0 nM 6.42 Antiproliferative activity against human OCI-AML2 cells 21341675
K562 IC50 = 17000.0 nM 4.77 Antiproliferative activity against human K562 cells 21341675
HEL IC50 = 18000.0 nM 4.75 Antiproliferative activity against human HEL 92.1.7 cells 21341675

Literature References

PubMed DOI Target Context # Activities
21341675 10.1021/jm101527u 3-phosphoinositide-dependent protein kinase 1 3
21341675 10.1021/jm101527u NON-PROTEIN TARGET 2
21341675 10.1021/jm101527u Aurora kinase A 1
21341675 10.1021/jm101527u Aurora kinase B 1
21341675 10.1021/jm101527u TGF-beta receptor type-1 1
21341675 10.1021/jm101527u Rho-associated protein kinase 1 1
21341675 10.1021/jm101527u K562 1
21341675 10.1021/jm101527u OCI-AML2 1
21341675 10.1021/jm101527u HEL 1

Data from ChEMBL 36 via Core Engine