Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL319702

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)CCN1C(=O)c2cccc3c2c(cc2cccnc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319702
Phase Preclinical
Structure Type MOL
InChI Key ADXDYMHVHKLSJO-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.55
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.55
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 C19H17N3O2
MW 319.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

IC50 10 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.58 7.475 26.0 2
WiDr
CHEMBL614647
 IC50 6.71 6.57 195.0 2
MCF7
CHEMBL387
 IC50 6.68 6.5267 210.0 3
Unchecked
CHEMBL612545
 IC50 6.66 6.66 220.0 1
UACC-375
CHEMBL614127
 IC50 6.51 6.51 309.0 1
OVCAR-3
CHEMBL614213
 IC50 6.06 6.06 862.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 26.0 nM 7.58 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
L1210 IC50 = 43.0 nM 7.37 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
WiDr IC50 = 195.0 nM 6.71 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 210.0 nM 6.68 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
Unchecked IC50 = 220.0 nM 6.66 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
UACC-375 IC50 = 309.0 nM 6.51 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
MCF7 IC50 = 320.0 nM 6.5 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 370.0 nM 6.43 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
MCF7 IC50 = 400.0 nM 6.4 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
OVCAR-3 IC50 = 862.0 nM 6.06 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214

Literature References

PubMed DOI Target Context # Activities
10956214 10.1021/jm9905817 MCF7 3
10956214 10.1021/jm9905817 L1210 2
10956214 10.1021/jm9905817 WiDr 2
10956214 10.1021/jm9905817 UACC-375 1
10956214 10.1021/jm9905817 OVCAR-3 1
10956214 10.1021/jm9905817 Unchecked 1

Data from ChEMBL 36 via Core Engine