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Compound Detail

CHEMBL184948

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

Basic Information

ChEMBL ID CHEMBL184948
Phase Preclinical
Structure Type MOL
InChI Key DBGIFKODXXMSAS-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
4.76
ALogP
4
HBA
2
HBD
59.2
PSA (Ų)
0.54
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 C19H16F3N3O2
MW 375.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 9.0 8.21 1.0 2
PC-3
CHEMBL390
 IC50 7.68 7.68 21.0 1
LoVo
CHEMBL614721
 IC50 7.55 7.55 28.0 1
NCI-H460
CHEMBL396
 IC50 7.51 7.51 31.0 1
A-375
CHEMBL613859
 IC50 7.46 7.46 35.0 1
LNCaP
CHEMBL612518
 IC50 6.59 6.59 255.0 1
ASPC1
CHEMBL612588
 IC50 6.54 6.54 290.0 1
T47D
CHEMBL614361
 IC50 6.36 6.36 440.0 1
HUVEC
CHEMBL613979
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 1.0 nM 9.0 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
PC-3 IC50 = 21.0 nM 7.68 Antiproliferative activity against human prostate tumor cell line PC3 16366598
LoVo IC50 = 28.0 nM 7.55 Antiproliferative activity against human colon tumor cell line LoVo 16366598
NCI-H460 IC50 = 31.0 nM 7.51 Antiproliferative activity against human lung tumor cell line H460 16366598
A-375 IC50 = 35.0 nM 7.46 Antiproliferative activity against human melanoma tumor cell line A375 16366598
Platelet-derived growth factor receptor beta IC50 = 38.0 nM 7.42 Inhibitory activity against PDGFRbeta kinase 16366598
LNCaP IC50 = 255.0 nM 6.59 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
ASPC1 IC50 = 290.0 nM 6.54 Antiproliferative activity against human pancreatic tumor cell line AsPC1 16366598
T47D IC50 = 440.0 nM 6.36 Antiproliferative activity against human breast tumor cell line T47D 16366598
HUVEC IC50 = 2500.0 nM 5.6 Antiproliferative activity against LSGS stimulated HUVEC 16366598

Literature References

PubMed DOI Target Context # Activities
16366598 10.1021/jm050680m Platelet-derived growth factor receptor beta 2
16366598 10.1021/jm050680m HUVEC 1
16366598 10.1021/jm050680m NCI-H460 1
16366598 10.1021/jm050680m LoVo 1
16366598 10.1021/jm050680m LNCaP 1
16366598 10.1021/jm050680m PC-3 1
16366598 10.1021/jm050680m T47D 1
16366598 10.1021/jm050680m A-375 1
16366598 10.1021/jm050680m ASPC1 1
16366598 10.1021/jm050680m U-87 MG 1

Data from ChEMBL 36 via Core Engine