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Compound Detail

CHEMBL5712044

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C=CC(=O)Nc1ccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712044
Phase Preclinical
Structure Type MOL
InChI Key KSNBMZBSOKMXBU-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

601.7
MW (Da)
5.92
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32FN5O3
MW 601.68
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.23

Activity Summary

EC50 6 meas. best 7.14
IC50 1 meas. best 7.28
Ki 1 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 7.28 7.28 52.8 1
ZR-75-1
CHEMBL614393
 EC50 7.14 7.14 73.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.01 7.01 98.6 1
T47D
CHEMBL614361
 EC50 6.26 6.26 546.0 1
AN3-CA
CHEMBL1075392
 EC50 5.88 5.88 1311.0 1
BT-474
CHEMBL614529
 EC50 5.71 5.71 1956.0 1
MCF7
CHEMBL387
 EC50 5.61 5.61 2437.0 1
KU-19-19
CHEMBL1075483
 EC50 5.22 5.22 6067.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 52.8 nM 7.28 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 73.0 nM 7.14 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 98.6 nM 7.01 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
T47D EC50 = 546.0 nM 6.26 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 1311.0 nM 5.88 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 1956.0 nM 5.71 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
MCF7 EC50 = 2437.0 nM 5.61 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
KU-19-19 EC50 = 6067.0 nM 5.22 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