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Compound Detail

CHEMBL5712046

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C=CC(=O)Nc1cc(Br)cc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5712046
Phase Preclinical
Structure Type MOL
InChI Key CFBHICUXQWKPLV-UHFFFAOYSA-N
7
Targets
8
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

662.6
MW (Da)
6.54
ALogP
5
HBA
3
HBD
107.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32BrN5O3
MW 662.59
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.09

Activity Summary

EC50 6 meas. best 8.0
IC50 1 meas. best 8.43
Ki 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.43 8.43 3.7 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 8.12 8.12 7.6 1
ZR-75-1
CHEMBL614393
 EC50 8.0 8.0 10.0 1
T47D
CHEMBL614361
 EC50 6.75 6.75 179.0 1
MCF7
CHEMBL387
 EC50 6.65 6.65 224.0 1
AN3-CA
CHEMBL1075392
 EC50 6.25 6.25 568.0 1
BT-474
CHEMBL614529
 EC50 6.21 6.21 621.0 1
KU-19-19
CHEMBL1075483
 EC50 5.19 5.19 6442.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.g-1 Mus musculus
T1/2 0.65 hr Homo sapiens
T1/2 1.15 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 3.7 nM 8.43 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
RAC-alpha serine/threonine-protein kinase Ki = 7.6 nM 8.12 Covalent-allosteric inhibition of full length N-terminal his6-tagged AKT (2 to 4... 30996949
ZR-75-1 EC50 = 10.0 nM 8.0 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 30996949
T47D EC50 = 179.0 nM 6.75 Antiproliferative activity against human T47D cells assessed as reduction in cel... 30996949
MCF7 EC50 = 224.0 nM 6.65 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 30996949
AN3-CA EC50 = 568.0 nM 6.25 Antiproliferative activity against human AN3-CA cells assessed as reduction in c... 30996949
BT-474 EC50 = 621.0 nM 6.21 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 30996949
KU-19-19 EC50 = 6442.0 nM 5.19 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 ADMET 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