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Compound Detail

CHEMBL5598020

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Cc1ccc(O)c(C)c1-c1cc(-c2cc(F)nc(N3CC[C@@H](N)C3)c2)cc(C(N)=O)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598020
Phase Preclinical
Structure Type MOL
InChI Key MIMOHMCANSGXIG-MRXNPFEDSA-N
18
Targets
19
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
3.10
ALogP
6
HBA
4
HBD
131.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26FN5O2
MW 435.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

IC50 18 meas. best 8.1
EC50 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 8.1 8.1 8.0 1
Tyrosine-protein kinase Fgr
CHEMBL4454
 IC50 8.03 8.03 9.3 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.0 8.0 9.9 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 7.97 7.97 10.6 1
Tyrosine-protein kinase ABL2
CHEMBL4014
 IC50 7.96 7.96 10.9 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.84 7.84 14.5 1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 7.78 7.78 16.5 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 7.74 7.74 18.3 1
Ephrin type-B receptor 2
CHEMBL3290
 IC50 7.57 7.57 27.2 1
Ephrin type-B receptor 1
CHEMBL5072
 IC50 7.38 7.38 41.6 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 7.31 7.31 48.6 1
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 7.22 7.22 60.1 1
Ephrin type-A receptor 1
CHEMBL5810
 IC50 6.96 6.96 110.3 1
HCC1569
CHEMBL1075456
 EC50 6.93 6.93 116.8 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.87 6.87 133.8 1
HCC1569
CHEMBL1075456
 IC50 6.6 6.6 250.0 1
Activated CDC42 kinase 1
CHEMBL4599
 IC50 6.57 6.57 268.5 1
ZR-75-1
CHEMBL614393
 IC50 5.3 5.3 4960.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 5.09 5.09 8200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6.51 ng.hr.mL-1 Rattus norvegicus
CL 92.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.00617 ug.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-tyrosine kinase 6 IC50 = 8.0 nM 8.1 Inhibition of BRK (unknown origin) 39163619
Tyrosine-protein kinase Fgr IC50 = 9.3 nM 8.03 Inhibition of Fgr (unknown origin) 39163619
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.9 nM 8.0 Inhibition of cSRC (unknown origin) 39163619
Epithelial discoidin domain-containing receptor 1 IC50 = 10.6 nM 7.97 Inhibition of DDR1 (unknown origin) 39163619
Tyrosine-protein kinase ABL2 IC50 = 10.9 nM 7.96 Inhibition of Arg (unknown origin) 39163619
Tyrosine-protein kinase Lck IC50 = 14.5 nM 7.84 Inhibition of LCK (unknown origin) 39163619
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 16.5 nM 7.78 Inhibition of recombinant human GST-tagged PKMYT1 (75 to 362 residues) expressed... 39163619
Tyrosine-protein kinase Lyn IC50 = 18.3 nM 7.74 Inhibition of Lyn (unknown origin) 39163619
Ephrin type-B receptor 2 IC50 = 27.2 nM 7.57 Inhibition of EphB2 (unknown origin) 39163619
Ephrin type-B receptor 1 IC50 = 41.6 nM 7.38 Inhibition of EphB1 (unknown origin) 39163619
Tyrosine-protein kinase HCK IC50 = 48.6 nM 7.31 Inhibition of HCK (unknown origin) 39163619
Tyrosine-protein kinase Blk IC50 = 60.1 nM 7.22 Inhibition of BLK (unknown origin) 39163619
Ephrin type-A receptor 1 IC50 = 110.3 nM 6.96 Inhibition of EphA1 (unknown origin) 39163619
HCC1569 EC50 = 116.8 nM 6.93 Inhibition of colony formation in CCNE1-amplified human HCC1569 cells incubated ... 39163619
Ephrin type-B receptor 4 IC50 = 133.8 nM 6.87 Inhibition of EphB4 (unknown origin) 39163619
HCC1569 IC50 = 250.0 nM 6.6 Antiproliferative activity against human HCC1569 cells incubated for 48 to 96 hr... 39163619
Activated CDC42 kinase 1 IC50 = 268.5 nM 6.57 Inhibition of ACK1 (unknown origin) 39163619
ZR-75-1 IC50 = 4960.0 nM 5.3 Antiproliferative activity against human ZR-75-1 cells incubated for 48 to 96 hr... 39163619
Wee1-like protein kinase IC50 = 8200.0 nM 5.09 Inhibition of recombinant full-length human GST-tagged Wee1 expressed in insect ... 39163619

Literature References

PubMed DOI Target Context # Activities
39163619 10.1021/acs.jmedchem.4c01458 HCC1569 6
39163619 10.1021/acs.jmedchem.4c01458 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 4
39163619 10.1021/acs.jmedchem.4c01458 ADMET 3
39163619 10.1021/acs.jmedchem.4c01458 Cyclin-dependent kinase 1 3
39163619 10.1021/acs.jmedchem.4c01458 ZR-75-1 2
39163619 10.1021/acs.jmedchem.4c01458 Ephrin type-B receptor 1 1
39163619 10.1021/acs.jmedchem.4c01458 Wee1-like protein kinase 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase Yes 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase Lyn 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase Lck 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase HCK 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase Fgr 1
39163619 10.1021/acs.jmedchem.4c01458 Ephrin type-B receptor 4 1
39163619 10.1021/acs.jmedchem.4c01458 Activated CDC42 kinase 1 1
39163619 10.1021/acs.jmedchem.4c01458 Ephrin type-B receptor 2 1
39163619 10.1021/acs.jmedchem.4c01458 Ephrin type-A receptor 1 1
39163619 10.1021/acs.jmedchem.4c01458 Epithelial discoidin domain-containing receptor 1 1
39163619 10.1021/acs.jmedchem.4c01458 Proto-oncogene tyrosine-protein kinase Src 1
39163619 10.1021/acs.jmedchem.4c01458 Protein-tyrosine kinase 6 1
39163619 10.1021/acs.jmedchem.4c01458 Tyrosine-protein kinase Blk 1

Data from ChEMBL 36 via Core Engine