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Compound Detail

CHEMBL3237184

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COc1cccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237184
Phase Preclinical
Structure Type MOL
InChI Key XCZGGMCDIPJRJY-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.76
ALogP
8
HBA
3
HBD
94.2
PSA (Ų)
0.59
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 C20H26N8O
MW 394.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 16 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.66 7.66 22.0 1
U-937
CHEMBL612794
 IC50 6.9 6.9 126.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.72 5.9433 192.0 3
MDA-MB-231
CHEMBL400
 IC50 6.62 6.62 240.0 1
A-431
CHEMBL614069
 IC50 6.48 6.48 332.0 1
HL-60
CHEMBL383
 IC50 6.4 6.4 397.0 1
K562
CHEMBL385
 IC50 6.29 6.29 509.0 1
HeLa
CHEMBL399
 IC50 6.26 6.26 546.0 1
HCT-116
CHEMBL394
 IC50 6.04 6.04 923.0 1
MCF7
CHEMBL387
 IC50 6.03 6.03 933.0 1
PC-3
CHEMBL390
 IC50 5.97 5.97 1080.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1690.0 1
DU-145
CHEMBL613508
 IC50 5.58 5.58 2650.0 1
NCI-N87
CHEMBL614197
 IC50 5.14 5.14 7190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 22.0 nM 7.66 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
U-937 IC50 = 126.0 nM 6.9 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 192.0 nM 6.72 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
MDA-MB-231 IC50 = 240.0 nM 6.62 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
A-431 IC50 = 332.0 nM 6.48 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HL-60 IC50 = 397.0 nM 6.4 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
K562 IC50 = 509.0 nM 6.29 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
HeLa IC50 = 546.0 nM 6.26 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 693.0 nM 6.16 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HCT-116 IC50 = 923.0 nM 6.04 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
MCF7 IC50 = 933.0 nM 6.03 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
PC-3 IC50 = 1080.0 nM 5.97 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
A549 IC50 = 1690.0 nM 5.77 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
DU-145 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 7190.0 nM 5.14 Antiproliferative activity against human NCI-N87 cells assessed as cell viabilit... 24681066
NON-PROTEIN TARGET IC50 = 11300.0 nM 4.95 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066

Literature References

PubMed DOI Target Context # Activities
24681066 10.1016/j.ejmech.2014.03.027 Molecular identity unknown 13
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