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

CHEMBL5712059

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
C=CC(=O)Nc1cccc(CNC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712059
Phase Preclinical
Structure Type MOL
InChI Key JEKCWZJROOKWAJ-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
6.14
ALogP
5
HBA
3
HBD
90.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H35N5O2
MW 569.71
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -0.89

Activity Summary

EC50 6 meas. best 6.42
IC50 1 meas. best 6.72
Ki 1 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.72 6.72 192.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 6.49 6.49 327.0 1
ZR-75-1
CHEMBL614393
 EC50 6.42 6.42 384.0 1
T47D
CHEMBL614361
 EC50 5.72 5.72 1897.0 1
MCF7
CHEMBL387
 EC50 5.66 5.66 2196.0 1
AN3-CA
CHEMBL1075392
 EC50 5.48 5.48 3288.0 1
BT-474
CHEMBL614529
 EC50 5.4 5.4 4019.0 1
KU-19-19
CHEMBL1075483
 EC50 5.17 5.17 6755.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 192.0 nM 6.72 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 327.0 nM 6.49 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 384.0 nM 6.42 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
T47D EC50 = 1897.0 nM 5.72 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
MCF7 EC50 = 2196.0 nM 5.66 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 3288.0 nM 5.48 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 4019.0 nM 5.4 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
KU-19-19 EC50 = 6755.0 nM 5.17 Antiproliferative activity against human KU-19-19 cells assessed as reduction in... 30996949

Literature References

PubMed DOI Target Context # Activities
30996949 10.1039/c8sc05212c RAC-alpha serine/threonine-protein kinase 4
30996949 10.1039/c8sc05212c AN3-CA 1
30996949 10.1039/c8sc05212c T47D 1
30996949 10.1039/c8sc05212c ZR-75-1 1
30996949 10.1039/c8sc05212c MCF7 1
30996949 10.1039/c8sc05212c BT-474 1
30996949 10.1039/c8sc05212c KU-19-19 1

Data from ChEMBL 36 via Core Engine