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Compound Detail

CHEMBL121161

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COc1cc2c(cc1OC)-c1[nH]nc(-c3ccccc3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL121161
Phase Preclinical
Structure Type MOL
InChI Key CUYQVBGLYMCQNE-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

292.3
MW (Da)
3.67
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O2
MW 292.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.34

Activity Summary

IC50 10 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.77 7.34 17.0 2
LNCaP
CHEMBL612518
 IC50 5.92 5.92 1200.0 1
HUVEC
CHEMBL613979
 IC50 5.86 5.86 1390.0 1
LoVo
CHEMBL614721
 IC50 5.57 5.57 2700.0 1
T47D
CHEMBL614361
 IC50 5.36 5.36 4410.0 1
ASPC1
CHEMBL612588
 IC50 5.17 5.17 6820.0 1
NCI-H460
CHEMBL396
 IC50 5.08 5.08 8400.0 1
A-375
CHEMBL613859
 IC50 5.05 5.05 8850.0 1
PC-3
CHEMBL390
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 17.0 nM 7.77 Inhibitory activity against PDGFRbeta kinase 16366598
Platelet-derived growth factor receptor beta IC50 = 124.0 nM 6.91 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
LNCaP IC50 = 1200.0 nM 5.92 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
HUVEC IC50 = 1390.0 nM 5.86 Antiproliferative activity against LSGS stimulated HUVEC 16366598
LoVo IC50 = 2700.0 nM 5.57 Antiproliferative activity against human colon tumor cell line LoVo 16366598
T47D IC50 = 4410.0 nM 5.36 Antiproliferative activity against human breast tumor cell line T47D 16366598
ASPC1 IC50 = 6820.0 nM 5.17 Antiproliferative activity against human pancreatic tumor cell line AsPC1 16366598
NCI-H460 IC50 = 8400.0 nM 5.08 Antiproliferative activity against human lung tumor cell line H460 16366598
A-375 IC50 = 8850.0 nM 5.05 Antiproliferative activity against human melanoma tumor cell line A375 16366598
PC-3 IC50 = 31200.0 nM 4.51 Antiproliferative activity against human prostate tumor cell line PC3 16366598

Literature References

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

Data from ChEMBL 36 via Core Engine