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Compound Detail

CHEMBL120077

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COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120077
Phase Preclinical
Structure Type MOL
InChI Key ZDNURMVOKAERHZ-UHFFFAOYSA-N
21
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
3.88
ALogP
4
HBA
2
HBD
59.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN3O2
MW 325.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 29 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.52 8.4267 3.0 3
A-375
CHEMBL613859
 IC50 8.15 8.15 7.0 1
LNCaP
CHEMBL612518
 IC50 8.05 8.05 9.0 1
NCI-H460
CHEMBL396
 IC50 8.0 8.0 10.0 1
LoVo
CHEMBL614721
 IC50 7.77 7.77 17.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.66 7.66 22.0 2
PC-3
CHEMBL390
 IC50 7.57 7.57 27.0 1
T47D
CHEMBL614361
 IC50 7.5 7.5 32.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 7.35 7.35 45.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.0 7.0 100.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.73 6.73 185.0 2
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 6.42 6.42 378.0 2
ASPC1
CHEMBL612588
 IC50 6.23 6.23 592.0 1
Vascular endothelial growth factor receptor
CHEMBL2095227
 IC50 5.51 5.51 3100.0 1
Unchecked
CHEMBL612545
 IC50 5.51 5.51 3100.0 1
HUVEC
CHEMBL613979
 IC50 5.31 5.31 4870.0 1
Casein kinase I
CHEMBL2111458
 IC50 5.14 5.14 7200.0 1
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 4.89 4.89 13000.0 1
U-87 MG
CHEMBL614247
 IC50 4.89 4.89 13000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 4.34 4.34 45800.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 4.25 4.25 56700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 3.0 nM 8.52 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
Platelet-derived growth factor receptor beta IC50 = 4.2 nM 8.38 Inhibitory activity against PDGFRbeta kinase 16366598
Platelet-derived growth factor receptor beta IC50 = 4.2 nM 8.38 Inhibition of PDGFRbeta 18077363
A-375 IC50 = 7.0 nM 8.15 Antiproliferative activity against human melanoma tumor cell line A375 16366598
LNCaP IC50 = 9.0 nM 8.05 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
NCI-H460 IC50 = 10.0 nM 8.0 Antiproliferative activity against human lung tumor cell line H460 16366598
LoVo IC50 = 17.0 nM 7.77 Antiproliferative activity against human colon tumor cell line LoVo 16366598
Tyrosine-protein kinase ABL1 IC50 = 22.0 nM 7.66 Inhibitory activity against c-ABL 16366598
Tyrosine-protein kinase ABL1 IC50 = 22.0 nM 7.66 Inhibition of cAbl 18077363
PC-3 IC50 = 27.0 nM 7.57 Antiproliferative activity against human prostate tumor cell line PC3 16366598
T47D IC50 = 32.0 nM 7.5 Antiproliferative activity against human breast tumor cell line T47D 16366598
Platelet-derived growth factor receptor alpha IC50 = 45.0 nM 7.35 Inhibitory activity against PDGFRalpha 16366598
Platelet-derived growth factor receptor alpha IC50 = 45.0 nM 7.35 Inhibition of PDGFRalpha 18077363
Tyrosine-protein kinase Lck IC50 = 100.0 nM 7.0 Inhibition of Lck 18077363
Tyrosine-protein kinase Lck IC50 = 100.0 nM 7.0 Inhibitory activity against LCK 16366598
Proto-oncogene tyrosine-protein kinase Src IC50 = 185.0 nM 6.73 Inhibitory activity against c-SRC 16366598
Proto-oncogene tyrosine-protein kinase Src IC50 = 185.0 nM 6.73 Inhibition of c-Src 18077363
Tyrosine-protein kinase Fyn IC50 = 378.0 nM 6.42 Inhibitory activity against FYN 16366598
Tyrosine-protein kinase Fyn IC50 = 378.0 nM 6.42 Inhibition of Fyn 18077363
ASPC1 IC50 = 592.0 nM 6.23 Antiproliferative activity against human pancreatic tumor cell line AsPC1 16366598

Literature References

PubMed DOI Target Context # Activities
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 4 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin A 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Casein kinase I isoform gamma-3 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2

Data from ChEMBL 36 via Core Engine