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Compound Detail

CHEMBL3237172

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COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237172
Phase Preclinical
Structure Type MOL
InChI Key JCYZOYYFUNAVJA-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.53
ALogP
9
HBA
3
HBD
111.3
PSA (Ų)
0.52
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 C21H26N8O2
MW 422.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.57

Activity Summary

IC50 16 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.34 7.34 46.0 1
U-937
CHEMBL612794
 IC50 6.92 6.92 119.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.79 5.94 161.0 3
HL-60
CHEMBL383
 IC50 6.69 6.69 203.0 1
K562
CHEMBL385
 IC50 6.45 6.45 359.0 1
MDA-MB-231
CHEMBL400
 IC50 6.45 6.45 359.0 1
A-431
CHEMBL614069
 IC50 6.27 6.27 532.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 672.0 1
DU-145
CHEMBL613508
 IC50 6.1 6.1 798.0 1
HeLa
CHEMBL399
 IC50 5.9 5.9 1270.0 1
PC-3
CHEMBL390
 IC50 5.82 5.82 1500.0 1
MCF7
CHEMBL387
 IC50 5.75 5.75 1780.0 1
A549
CHEMBL392
 IC50 5.74 5.74 1830.0 1
NCI-N87
CHEMBL614197
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 46.0 nM 7.34 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
U-937 IC50 = 119.0 nM 6.92 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 161.0 nM 6.79 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
HL-60 IC50 = 203.0 nM 6.69 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
K562 IC50 = 359.0 nM 6.45 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 359.0 nM 6.45 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
A-431 IC50 = 532.0 nM 6.27 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HCT-116 IC50 = 672.0 nM 6.17 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
DU-145 IC50 = 798.0 nM 6.1 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NON-PROTEIN TARGET IC50 = 1080.0 nM 5.97 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HeLa IC50 = 1270.0 nM 5.9 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
PC-3 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
MCF7 IC50 = 1780.0 nM 5.75 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
A549 IC50 = 1830.0 nM 5.74 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 8650.0 nM 5.06 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 17800.0 nM 4.75 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 Molecular identity unknown 4
24681066 10.1016/j.ejmech.2014.03.027 NON-PROTEIN TARGET 3
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
24681066 10.1016/j.ejmech.2014.03.027 A549 1

Data from ChEMBL 36 via Core Engine