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Compound Detail

CHEMBL371910

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COc1cccc2c1Cc1c-2n[nH]c1Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371910
Phase Preclinical
Structure Type MOL
InChI Key UNYRTXMDRYRVPN-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.73
ALogP
3
HBA
2
HBD
49.9
PSA (Ų)
0.60
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 C17H15N3O
MW 277.33
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.74

Activity Summary

IC50 13 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 7.27 6.79 54.0 2
HUVEC
CHEMBL613979
 IC50 6.55 6.55 283.0 1
LoVo
CHEMBL614721
 IC50 6.1 6.1 798.0 1
A-375
CHEMBL613859
 IC50 5.92 5.92 1190.0 1
HeLa
CHEMBL399
 IC50 5.8 5.8 1600.0 1
LNCaP
CHEMBL612518
 IC50 5.77 5.77 1700.0 1
HCT-116
CHEMBL394
 IC50 5.64 5.64 2300.0 1
NCI-H460
CHEMBL396
 IC50 5.55 5.55 2800.0 1
T47D
CHEMBL614361
 IC50 5.33 5.33 4700.0 1
HepG2
CHEMBL395
 IC50 5.28 5.28 5200.0 1
PC-3
CHEMBL390
 IC50 5.13 4.895 7340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 54.0 nM 7.27 Inhibitory activity against PDGFRbeta kinase 16366598
HUVEC IC50 = 283.0 nM 6.55 Antiproliferative activity against LSGS stimulated HUVEC 16366598
Platelet-derived growth factor receptor beta IC50 = 487.0 nM 6.31 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
LoVo IC50 = 798.0 nM 6.1 Antiproliferative activity against human colon tumor cell line LoVo 16366598
A-375 IC50 = 1190.0 nM 5.92 Antiproliferative activity against human melanoma tumor cell line A375 16366598
HeLa IC50 = 1600.0 nM 5.8 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 24900662
LNCaP IC50 = 1700.0 nM 5.77 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
HCT-116 IC50 = 2300.0 nM 5.64 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 24900662
NCI-H460 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human lung tumor cell line H460 16366598
T47D IC50 = 4700.0 nM 5.33 Antiproliferative activity against human breast tumor cell line T47D 16366598
HepG2 IC50 = 5200.0 nM 5.28 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 24900662
PC-3 IC50 = 7340.0 nM 5.13 Antiproliferative activity against human prostate tumor cell line PC3 16366598
PC-3 IC50 = 21700.0 nM 4.66 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 24900662

Literature References

PubMed DOI Target Context # Activities
16366598 10.1021/jm050680m Platelet-derived growth factor receptor beta 2
24900662 10.1021/ml3004632 Hypoxia-inducible factor 1-alpha 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
24900662 10.1021/ml3004632 HeLa 1
24900662 10.1021/ml3004632 PC-3 1
24900662 10.1021/ml3004632 HepG2 1
24900662 10.1021/ml3004632 HCT-116 1

Data from ChEMBL 36 via Core Engine