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Compound Detail

CHEMBL4635254

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Cl.Cl.NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4635254
Phase Preclinical
Structure Type MOL
InChI Key HWUHTJIKQZZBRA-UHFFFAOYSA-N
Parent Compound CHEMBL1079175
Active Moiety CHEMBL1079175
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.24
ALogP
5
HBA
2
HBD
89.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23Cl2N5O
MW 480.40
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.49

Activity Summary

IC50 9 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.1 7.5733 8.0 3
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 IC50 7.92 7.4533 12.0 3
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 IC50 7.19 6.9667 65.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAC-alpha serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Affinity Biochemical interaction (Enzyme activity assay) EUB0000130bCl AKT1 -
RAC-alpha serine/threonine-protein kinase IC50 = 8.0 nM 8.1 Inhibition of AKT1 (unknown origin) 36503229
RAC-beta serine/threonine-protein kinase IC50 = 12.0 nM 7.92 Affinity Biochemical interaction (Enzyme activity assay) EUB0000130bCl AKT2 -
RAC-beta serine/threonine-protein kinase IC50 = 12.0 nM 7.92 Inhibition of AKT2 (unknown origin) 36503229
RAC-gamma serine/threonine-protein kinase IC50 = 65.0 nM 7.19 Affinity Biochemical interaction (Enzyme activity assay) EUB0000130bCl AKT3 -
RAC-gamma serine/threonine-protein kinase IC50 = 65.0 nM 7.19 Inhibition of AKT3 (unknown origin) 36503229
RAC-alpha serine/threonine-protein kinase IC50 = 300.0 nM 6.52 Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell pro... -
RAC-beta serine/threonine-protein kinase IC50 = 300.0 nM 6.52 Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell pro... -
RAC-gamma serine/threonine-protein kinase IC50 = 300.0 nM 6.52 Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega; cell pro... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 260
- 10.6019/CHEMBL4689842 Fibroblast 260
- 10.6019/CHEMBL4689842 U2OS 259
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
32237724 10.1021/acs.jnatprod.9b01212 BMDM 3
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5209897 RAC-gamma serine/threonine-protein kinase 1
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine