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Compound Detail

CHEMBL3237168

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Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237168
Phase Preclinical
Structure Type MOL
InChI Key PTNJQVVLYMGNAG-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.74
ALogP
9
HBA
3
HBD
134.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N8O3
MW 396.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.06

Activity Summary

IC50 16 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.96 7.96 11.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 6.4933 60.7 3
MDA-MB-231
CHEMBL400
 IC50 6.69 6.69 204.0 1
U-937
CHEMBL612794
 IC50 6.68 6.68 210.0 1
A-431
CHEMBL614069
 IC50 6.48 6.48 331.0 1
K562
CHEMBL385
 IC50 6.45 6.45 355.0 1
HeLa
CHEMBL399
 IC50 6.22 6.22 607.0 1
DU-145
CHEMBL613508
 IC50 6.2 6.2 631.0 1
PC-3
CHEMBL390
 IC50 6.01 6.01 967.0 1
A549
CHEMBL392
 IC50 5.98 5.98 1040.0 1
MCF7
CHEMBL387
 IC50 5.97 5.97 1070.0 1
HL-60
CHEMBL383
 IC50 5.8 5.8 1600.0 1
HCT-116
CHEMBL394
 IC50 5.58 5.58 2600.0 1
NCI-N87
CHEMBL614197
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 11.0 nM 7.96 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
NON-PROTEIN TARGET IC50 = 60.7 nM 7.22 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
MDA-MB-231 IC50 = 204.0 nM 6.69 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
U-937 IC50 = 210.0 nM 6.68 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
A-431 IC50 = 331.0 nM 6.48 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
K562 IC50 = 355.0 nM 6.45 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 580.0 nM 6.24 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HeLa IC50 = 607.0 nM 6.22 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
DU-145 IC50 = 631.0 nM 6.2 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NON-PROTEIN TARGET IC50 = 960.0 nM 6.02 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
PC-3 IC50 = 967.0 nM 6.01 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
A549 IC50 = 1040.0 nM 5.98 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
MCF7 IC50 = 1070.0 nM 5.97 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
HL-60 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
HCT-116 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
NCI-N87 IC50 = 17500.0 nM 4.76 Antiproliferative activity against human NCI-N87 cells assessed as cell viabilit... 24681066

Literature References

PubMed DOI Target Context # Activities
24681066 10.1016/j.ejmech.2014.03.027 NON-PROTEIN TARGET 3
24681066 10.1016/j.ejmech.2014.03.027 A549 1
24681066 10.1016/j.ejmech.2014.03.027 A-431 1
24681066 10.1016/j.ejmech.2014.03.027 DU-145 1
24681066 10.1016/j.ejmech.2014.03.027 PC-3 1
24681066 10.1016/j.ejmech.2014.03.027 HeLa 1
24681066 10.1016/j.ejmech.2014.03.027 NCI-N87 1
24681066 10.1016/j.ejmech.2014.03.027 HCT-116 1
24681066 10.1016/j.ejmech.2014.03.027 Aurora kinase A 1
24681066 10.1016/j.ejmech.2014.03.027 HL-60 1
24681066 10.1016/j.ejmech.2014.03.027 K562 1
24681066 10.1016/j.ejmech.2014.03.027 U-937 1
24681066 10.1016/j.ejmech.2014.03.027 MCF7 1
24681066 10.1016/j.ejmech.2014.03.027 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine