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Compound Detail

CHEMBL250870

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CCn1c(-c2ccncc2)cc2c1CCNC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL250870
Phase Preclinical
Structure Type MOL
InChI Key RVODROMIHSQWCT-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
1.86
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O
MW 241.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.56

Activity Summary

IC50 5 meas. best 7.8
Ki 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 8.1 8.1 8.0 1
Serine/threonine-protein kinase N2
CHEMBL3032
 IC50 7.8 6.48 16.0 3
Cell division cycle 7-related protein kinase
CHEMBL5443
 IC50 7.17 7.17 67.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 Ki 6.97 6.97 108.0 1
Serine/threonine-protein kinase N1
CHEMBL3384
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase N2 Ki = 8.0 nM 8.1 Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay d... 35104640
Serine/threonine-protein kinase N2 IC50 = 16.0 nM 7.8 Inhibition of PKN2 (unknown origin) by TR-FRET-based tracer displacement assay 35104640
Cell division cycle 7-related protein kinase IC50 = 67.0 nM 7.17 Inhibition of human Cdc7 18201066
Serine/threonine-protein kinase N1 Ki = 108.0 nM 6.97 Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay d... 35104640
Serine/threonine-protein kinase N1 IC50 = 210.0 nM 6.68 Inhibition of PKN1 (unknown origin) by TR-FRET-based tracer displacement assay 35104640
Serine/threonine-protein kinase N2 IC50 = 1100.0 nM 5.96 Inhibition of NanoLuc-PKN2 (ser646-cys984)(unknown origin) expressed in HEK293 c... 35104640
Serine/threonine-protein kinase N2 IC50 = 2100.0 nM 5.68 Inhibition of NanoLuc-PKN2 (ser646-cys984)(unknown origin) expressed in HEK293 c... 35104640

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5303304 HEK-293T 10
- 10.6019/CHEMBL5303304 U2OS 8
35104640 10.1016/j.bmcl.2022.128588 Serine/threonine-protein kinase N2 4
35104640 10.1016/j.bmcl.2022.128588 Serine/threonine-protein kinase N1 2
- 10.6019/CHEMBL5303304 Fibroblast 2
18201066 10.1021/jm700956r Cell division cycle 7-related protein kinase 1
35104640 10.1016/j.bmcl.2022.128588 Unchecked 1
35104640 10.1016/j.bmcl.2022.128588 Rho-associated protein kinase 1 1
35104640 10.1016/j.bmcl.2022.128588 Rho-associated protein kinase 2 1
35104640 10.1016/j.bmcl.2022.128588 ADMET 1

Data from ChEMBL 36 via Core Engine