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Compound Detail

CHEMBL120634

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COc1cccc(Nc2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120634
Phase Preclinical
Structure Type MOL
InChI Key UTQJHQHYLXMCNU-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.75
ALogP
5
HBA
2
HBD
68.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 8.4 8.4 4.0 1
A-375
CHEMBL613859
 IC50 8.4 8.4 4.0 1
LoVo
CHEMBL614721
 IC50 8.4 8.4 4.0 1
LNCaP
CHEMBL612518
 IC50 8.3 8.3 5.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 8.0 7.9 10.0 2
PC-3
CHEMBL390
 IC50 8.0 8.0 10.0 1
HUVEC
CHEMBL613979
 IC50 7.96 7.96 11.0 1
T47D
CHEMBL614361
 IC50 7.48 7.48 33.0 1
ASPC1
CHEMBL612588
 IC50 6.45 6.45 355.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 4.0 nM 8.4 Antiproliferative activity against human lung tumor cell line H460 16366598
LoVo IC50 = 4.0 nM 8.4 Antiproliferative activity against human colon tumor cell line LoVo 16366598
A-375 IC50 = 4.0 nM 8.4 Antiproliferative activity against human melanoma tumor cell line A375 16366598
LNCaP IC50 = 5.0 nM 8.3 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
Platelet-derived growth factor receptor beta IC50 = 10.0 nM 8.0 Inhibitory activity against PDGFRbeta kinase 16366598
PC-3 IC50 = 10.0 nM 8.0 Antiproliferative activity against human prostate tumor cell line PC3 16366598
HUVEC IC50 = 11.0 nM 7.96 Antiproliferative activity against LSGS stimulated HUVEC 16366598
Platelet-derived growth factor receptor beta IC50 = 16.0 nM 7.8 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
T47D IC50 = 33.0 nM 7.48 Antiproliferative activity against human breast tumor cell line T47D 16366598
ASPC1 IC50 = 355.0 nM 6.45 Antiproliferative activity against human pancreatic tumor cell line AsPC1 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