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Compound Detail

CHEMBL371949

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COc1ccc2c(c1)-c1n[nH]c(Nc3ccccc3)c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371949
Phase Preclinical
Structure Type MOL
InChI Key NUQUNCWBUDTVNX-UHFFFAOYSA-N
8
Targets
9
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 -0.87

Activity Summary

IC50 9 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 7.9 9.0 2
HUVEC
CHEMBL613979
 IC50 7.82 7.82 15.0 1
HCT-116
CHEMBL394
 IC50 5.82 5.82 1500.0 1
NCI-H460
CHEMBL396
 IC50 5.0 5.0 9950.0 1
LoVo
CHEMBL614721
 IC50 4.98 4.98 10530.0 1
HeLa
CHEMBL399
 IC50 4.87 4.87 13400.0 1
LNCaP
CHEMBL612518
 IC50 4.84 4.84 14370.0 1
HepG2
CHEMBL395
 IC50 4.81 4.81 15400.0 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 Antiproliferative activity against PDGF-BB stimulated HCASMC 16366598
HUVEC IC50 = 15.0 nM 7.82 Antiproliferative activity against LSGS stimulated HUVEC 16366598
Platelet-derived growth factor receptor beta IC50 = 18.0 nM 7.75 Inhibitory activity against PDGFRbeta kinase 16366598
HCT-116 IC50 = 1500.0 nM 5.82 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 24900662
NCI-H460 IC50 = 9950.0 nM 5.0 Antiproliferative activity against human lung tumor cell line H460 16366598
LoVo IC50 = 10530.0 nM 4.98 Antiproliferative activity against human colon tumor cell line LoVo 16366598
HeLa IC50 = 13400.0 nM 4.87 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 24900662
LNCaP IC50 = 14370.0 nM 4.84 Antiproliferative activity against human prostate tumor cell line LnCAP 16366598
HepG2 IC50 = 15400.0 nM 4.81 Cytotoxicity against human HepG2 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