Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1765738

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)Nc3ccccc3)CC[C@H]2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765738
Phase Preclinical
Structure Type MOL
InChI Key FBHNLBFMQWTPTN-WBVHZDCISA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.89
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N8O
MW 456.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.33

Activity Summary

IC50 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
 IC50 8.8 7.2533 1.6 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.34 6.265 460.0 2
OCI-AML2
CHEMBL2366220
 IC50 6.24 6.24 580.0 1
Aurora kinase B
CHEMBL2185
 IC50 5.7 5.7 1995.3 1
Rho-associated protein kinase 1
CHEMBL3231
 IC50 5.5 5.5 3162.3 1
K562
CHEMBL385
 IC50 5.1 5.1 8000.0 1
HEL
CHEMBL613888
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-phosphoinositide-dependent protein kinase 1 IC50 = 1.585 nM 8.8 Inhibition of PDK1 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 165.0 nM 6.78 Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 c... 21341675
NON-PROTEIN TARGET IC50 = 460.0 nM 6.34 Antiproliferative activity against human F-36P cells 21341675
OCI-AML2 IC50 = 580.0 nM 6.24 Antiproliferative activity against human OCI-AML2 cells 21341675
NON-PROTEIN TARGET IC50 = 650.0 nM 6.19 Antiproliferative activity against human OCI-AML3 cells 21341675
3-phosphoinositide-dependent protein kinase 1 IC50 = 655.0 nM 6.18 Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 c... 21341675
Aurora kinase B IC50 = 1995.26 nM 5.7 Inhibition of aurora B 21341675
Rho-associated protein kinase 1 IC50 = 3162.28 nM 5.5 Inhibition of ROCK1 21341675
K562 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human K562 cells 21341675
HEL IC50 = 12000.0 nM 4.92 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
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine