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Compound Detail

CHEMBL3237185

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COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237185
Phase Preclinical
Structure Type MOL
InChI Key XDSAALDVHQCISS-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 -1.65

Activity Summary

IC50 16 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.47 7.47 34.0 1
U-937
CHEMBL612794
 IC50 7.04 7.04 92.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.94 5.9067 116.0 3
MDA-MB-231
CHEMBL400
 IC50 6.61 6.61 243.0 1
K562
CHEMBL385
 IC50 6.57 6.57 271.0 1
HL-60
CHEMBL383
 IC50 6.47 6.47 335.0 1
A-431
CHEMBL614069
 IC50 6.42 6.42 385.0 1
HeLa
CHEMBL399
 IC50 6.06 6.06 867.0 1
PC-3
CHEMBL390
 IC50 5.7 5.7 2000.0 1
HCT-116
CHEMBL394
 IC50 5.65 5.65 2240.0 1
A549
CHEMBL392
 IC50 5.58 5.58 2650.0 1
MCF7
CHEMBL387
 IC50 5.56 5.56 2750.0 1
DU-145
CHEMBL613508
 IC50 5.3 5.3 5050.0 1
NCI-N87
CHEMBL614197
 IC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 34.0 nM 7.47 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
U-937 IC50 = 92.3 nM 7.04 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 116.0 nM 6.94 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
MDA-MB-231 IC50 = 243.0 nM 6.61 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
K562 IC50 = 271.0 nM 6.57 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
HL-60 IC50 = 335.0 nM 6.47 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
A-431 IC50 = 385.0 nM 6.42 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HeLa IC50 = 867.0 nM 6.06 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 1120.0 nM 5.95 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
PC-3 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
HCT-116 IC50 = 2240.0 nM 5.65 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
A549 IC50 = 2650.0 nM 5.58 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
MCF7 IC50 = 2750.0 nM 5.56 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
DU-145 IC50 = 5050.0 nM 5.3 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NON-PROTEIN TARGET IC50 = 14700.0 nM 4.83 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 18900.0 nM 4.72 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