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Compound Detail

CHEMBL5712045

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C=CC(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712045
Phase Preclinical
Structure Type MOL
InChI Key JBWLQGDQPQQPOJ-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

583.7
MW (Da)
5.78
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H33N5O3
MW 583.69
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -0.98

Activity Summary

EC50 6 meas. best 7.66
IC50 3 meas. best 8.39
Ki 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.39 7.7133 4.1 3
ZR-75-1
CHEMBL614393
 EC50 7.66 7.66 22.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.57 7.57 27.2 1
T47D
CHEMBL614361
 EC50 7.39 7.39 41.0 1
MCF7
CHEMBL387
 EC50 5.99 5.99 1024.0 1
AN3-CA
CHEMBL1075392
 EC50 5.88 5.88 1328.0 1
BT-474
CHEMBL614529
 EC50 5.64 5.64 2268.0 1
KU-19-19
CHEMBL1075483
 EC50 5.26 5.26 5543.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 4.1 nM 8.39 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
RAC-alpha serine/threonine-protein kinase IC50 = 10.8 nM 7.97 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 22.0 nM 7.66 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 27.2 nM 7.57 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
T47D EC50 = 41.0 nM 7.39 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 166.0 nM 6.78 Biochemical Assays: iFLiK and HTRF studies were carried out as described in Z. F... -
MCF7 EC50 = 1024.0 nM 5.99 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 1328.0 nM 5.88 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 2268.0 nM 5.64 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
KU-19-19 EC50 = 5543.0 nM 5.26 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