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Compound Detail

CHEMBL432219

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COc1cc2c(cc1OC)-c1n[nH]c(Nc3ccccc3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432219
Phase Preclinical
Structure Type MOL
InChI Key RWKBPANRHRUTJW-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.74
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 C18H17N3O2
MW 307.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.65

Activity Summary

IC50 13 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.05 7.845 9.0 2
HUVEC
CHEMBL613979
 IC50 7.51 7.51 31.0 1
A-375
CHEMBL613859
 IC50 7.21 7.21 62.0 1
PC-3
CHEMBL390
 IC50 6.97 6.555 108.0 2
LoVo
CHEMBL614721
 IC50 6.91 6.91 124.0 1
HepG2
CHEMBL395
 IC50 6.62 6.62 240.0 1
NCI-H460
CHEMBL396
 IC50 6.45 6.45 353.0 1
T47D
CHEMBL614361
 IC50 6.38 6.38 420.0 1
LNCaP
CHEMBL612518
 IC50 6.22 6.22 600.0 1
ASPC1
CHEMBL612588
 IC50 5.67 5.67 2160.0 1
U-87 MG
CHEMBL614247
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta IC50 = 9.0 nM 8.05 Inhibitory activity against PDGFRbeta kinase 16366598
Platelet-derived growth factor receptor beta IC50 = 23.0 nM 7.64 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
HUVEC IC50 = 31.0 nM 7.51 Antiproliferative activity against LSGS stimulated HUVEC 16366598
A-375 IC50 = 62.0 nM 7.21 Antiproliferative activity against human melanoma tumor cell line A375 16366598
PC-3 IC50 = 108.0 nM 6.97 Antiproliferative activity against human prostate tumor cell line PC3 16366598
LoVo IC50 = 124.0 nM 6.91 Antiproliferative activity against human colon tumor cell line LoVo 16366598
HepG2 IC50 = 240.0 nM 6.62 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 24900662
NCI-H460 IC50 = 353.0 nM 6.45 Antiproliferative activity against human lung tumor cell line H460 16366598
T47D IC50 = 420.0 nM 6.38 Antiproliferative activity against human breast tumor cell line T47D 16366598
LNCaP IC50 = 600.0 nM 6.22 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
PC-3 IC50 = 720.0 nM 6.14 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 24900662
ASPC1 IC50 = 2160.0 nM 5.67 Antiproliferative activity against human pancreatic tumor cell line AsPC1 16366598
U-87 MG IC50 = 21000.0 nM 4.68 Antiproliferative activity against human glioma tumor cell line U87MG 16366598

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