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Compound Detail

CHEMBL247070

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c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247070
Phase Preclinical
Structure Type MOL
InChI Key XNFHHOXCDUAYSR-SFHVURJKSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
5.15
ALogP
5
HBA
1
HBD
60.2
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O2
MW 371.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.48

Activity Summary

IC50 19 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activated CDC42 kinase 1
CHEMBL4599
 IC50 7.67 6.958 21.6 5
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.91 6.635 122.0 4
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.46 6.46 346.7 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.15 6.15 705.9 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.06 6.06 871.1 2
T-cell
CHEMBL614309
 IC50 5.62 5.335 2410.0 2
LNCaP
CHEMBL612518
 IC50 5.16 5.16 7000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activated CDC42 kinase 1 IC50 = 21.58 nM 7.67 Inhibition of Ack1 (unknown origin) in the presence of [33P]ATP by kinase hotspo... 22566699
Activated CDC42 kinase 1 IC50 = 21.58 nM 7.67 Affinity Biochemical interaction: (Radiometric enzyme assay (HotSpot assay, Reac... -
Activated CDC42 kinase 1 IC50 = 24.0 nM 7.62 Inhibition of Ack1 17280833
Tyrosine-protein kinase Lck IC50 = 122.0 nM 6.91 Inhibition of Lck 17280833
Tyrosine-protein kinase Lck IC50 = 122.0 nM 6.91 Inhibition of human LCK using peptide poly[Glu:Tyr] (4:1) substrate by 33P Hotsp... 25699576
Tyrosine-protein kinase Lyn IC50 = 346.7 nM 6.46 Selectivity interaction (HotSpot assay (Reaction Biology)) EUB0000620a LYN -
Tyrosine-protein kinase Lyn IC50 = 346.7 nM 6.46 Inhibition of LYN (unknown origin) in the presence of [33P]ATP by kinase hotspot... 22566699
Tyrosine-protein kinase Lck IC50 = 432.3 nM 6.36 Selectivity interaction (HotSpot assay (Reaction Biology)) EUB0000620a LCK -
Tyrosine-protein kinase Lck IC50 = 432.3 nM 6.36 Inhibition of LCK (unknown origin) in the presence of [33P]ATP by kinase hotspot... 22566699
Activated CDC42 kinase 1 IC50 = 620.0 nM 6.21 Inhibition of ACK1 (unknown origin) by cellular mechanistic assay 23317569
Tyrosine-protein kinase ABL1 IC50 = 705.9 nM 6.15 Selectivity interaction (HotSpot assay (Reaction Biology)) EUB0000620a ABL1 -
Tyrosine-protein kinase ABL1 IC50 = 705.9 nM 6.15 Inhibition of ABL1 (unknown origin) in the presence of [33P]ATP by kinase hotspo... 22566699
Tyrosine-protein kinase BTK IC50 = 871.1 nM 6.06 Selectivity interaction (HotSpot assay (Reaction Biology)) EUB0000620a BTK -
Tyrosine-protein kinase BTK IC50 = 871.7 nM 6.06 Inhibition of BTK (unknown origin) in the presence of [33P]ATP by kinase hotspot... 22566699
T-cell IC50 = 2410.0 nM 5.62 Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells 17280833
Activated CDC42 kinase 1 IC50 = 2410.0 nM 5.62 Affinity Phenotypic Cellular interaction: (Anti-CD3/CD28-induced T cell IL-2 sec... -
LNCaP IC50 = 7000.0 nM 5.16 Anticancer activity against human LNCAP cells assessed as inhibition of cell gro... 25699576
LNCaP IC50 = 7000.0 nM 5.16 Antiproliferative activity against human LNCaP cells 34735773
T-cell IC50 = 8950.0 nM 5.05 Inhibition of T cell activation in human mixed lymphocyte reaction 17280833

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 429
- 10.6019/CHEMBL4689842 U2OS 429
- 10.6019/CHEMBL4689842 HEK-293T 428
22566699 10.1074/jbc.m112.357384 Activated CDC42 kinase 1 16
22566699 10.1074/jbc.m112.357384 LNCaP 9
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5209684 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
17280833 10.1016/j.bmcl.2007.01.057 T-cell 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
25699576 10.1021/jm501929n LNCaP 1
25699576 10.1021/jm501929n Tyrosine-protein kinase Lck 1
25699576 10.1021/jm501929n Activated CDC42 kinase 1 1
23317569 10.1016/j.bmcl.2012.12.042 Activated CDC42 kinase 1 1
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5060014 Peregrin 1
17280833 10.1016/j.bmcl.2007.01.057 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine