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

CHEMBL5712048

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)Nc1ccc2c(c1)n(C1CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC1)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712048
Phase Preclinical
Structure Type MOL
InChI Key MWKMTMXSHNUORJ-UHFFFAOYSA-N
7
Targets
11
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

610.7
MW (Da)
5.87
ALogP
7
HBA
2
HBD
105.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H34N6O3
MW 610.72
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -0.96

Activity Summary

EC50 6 meas. best 8.7
IC50 3 meas. best 8.52
Ki 2 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-1
CHEMBL614393
 EC50 8.7 8.7 2.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.52 7.6867 3.0 3
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.97 7.97 10.7 2
T47D
CHEMBL614361
 EC50 7.96 7.96 11.0 1
MCF7
CHEMBL387
 EC50 7.5 7.5 32.0 1
BT-474
CHEMBL614529
 EC50 6.96 6.96 109.0 1
AN3-CA
CHEMBL1075392
 EC50 6.64 6.64 230.0 1
KU-19-19
CHEMBL1075483
 EC50 5.14 5.14 7157.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 19.0 mL.min-1.g-1 Homo sapiens
CL 60.0 mL.min-1.g-1 Mus musculus
T1/2 0.4167 hr Homo sapiens
T1/2 0.3833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-1 EC50 = 2.0 nM 8.7 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 3.0 nM 8.52 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 3.0 nM 8.52 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase Ki = 10.7 nM 7.97 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 10.7 nM 7.97 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
T47D EC50 = 11.0 nM 7.96 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
MCF7 EC50 = 32.0 nM 7.5 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
BT-474 EC50 = 109.0 nM 6.96 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
AN3-CA EC50 = 230.0 nM 6.64 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 952.0 nM 6.02 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
KU-19-19 EC50 = 7157.0 nM 5.14 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 6
30996949 10.1039/c8sc05212c ADMET 4
30996949 10.1039/c8sc05212c Protein kinase C beta type 2
30996949 10.1039/c8sc05212c Serine/threonine-protein kinase N1 2
30996949 10.1039/c8sc05212c Cell division control protein 42 homolog 2
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-3 1
30996949 10.1039/c8sc05212c MAP kinase-activated protein kinase 3 1
30996949 10.1039/c8sc05212c Tyrosine-protein kinase JAK3 1
30996949 10.1039/c8sc05212c Protein kinase C alpha type 1
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-1 1
30996949 10.1039/c8sc05212c Glycogen synthase kinase-3 beta 1
30996949 10.1039/c8sc05212c Serine/threonine-protein kinase Sgk1 1
30996949 10.1039/c8sc05212c PAS domain-containing serine/threonine-protein kinase 1
30996949 10.1039/c8sc05212c Ribosomal protein S6 kinase alpha-2 1
30996949 10.1039/c8sc05212c Rho-associated protein kinase 1 1
30996949 10.1039/c8sc05212c AMPK alpha2/beta1/gamma1 1
30996949 10.1039/c8sc05212c RAC-gamma serine/threonine-protein kinase 1
30996949 10.1039/c8sc05212c Cytoplasmic tyrosine-protein kinase BMX 1
30996949 10.1039/c8sc05212c AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 1
30996949 10.1039/c8sc05212c Maternal embryonic leucine zipper kinase 1

Data from ChEMBL 36 via Core Engine