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Compound Detail

CHEMBL5712058

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C=CC(=O)Nc1ccc(C2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712058
Phase Preclinical
Structure Type MOL
InChI Key UTCANENLERUEGW-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

540.7
MW (Da)
6.76
ALogP
4
HBA
2
HBD
78.1
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 C35H32N4O2
MW 540.67
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.79

Activity Summary

EC50 6 meas. best 6.94
IC50 1 meas. best 6.9
Ki 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.17 7.17 67.1 1
ZR-75-1
CHEMBL614393
 EC50 6.94 6.94 116.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 6.9 6.9 126.0 1
T47D
CHEMBL614361
 EC50 6.08 6.08 832.0 1
MCF7
CHEMBL387
 EC50 5.91 5.91 1218.0 1
AN3-CA
CHEMBL1075392
 EC50 5.44 5.44 3614.0 1
BT-474
CHEMBL614529
 EC50 5.34 5.34 4617.0 1
KU-19-19
CHEMBL1075483
 EC50 4.77 4.77 17119.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase Ki = 67.1 nM 7.17 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 116.0 nM 6.94 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
RAC-alpha serine/threonine-protein kinase IC50 = 126.0 nM 6.9 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
T47D EC50 = 832.0 nM 6.08 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
MCF7 EC50 = 1218.0 nM 5.91 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 3614.0 nM 5.44 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 4617.0 nM 5.34 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
KU-19-19 EC50 = 17119.0 nM 4.77 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 5
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