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Compound Detail

CHEMBL3237181

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Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C(=O)OC(C)C)cc3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237181
Phase Preclinical
Structure Type MOL
InChI Key AXSWPLBOGOXUSL-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
3.31
ALogP
9
HBA
3
HBD
111.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N8O2
MW 450.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.57

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
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.03 6.1033 94.1 3
U-937
CHEMBL612794
 IC50 6.99 6.99 103.0 1
MDA-MB-231
CHEMBL400
 IC50 6.79 6.79 162.0 1
HL-60
CHEMBL383
 IC50 6.74 6.74 181.0 1
K562
CHEMBL385
 IC50 6.51 6.51 307.0 1
A-431
CHEMBL614069
 IC50 6.36 6.36 440.0 1
DU-145
CHEMBL613508
 IC50 6.3 6.3 499.0 1
HeLa
CHEMBL399
 IC50 6.01 6.01 985.0 1
A549
CHEMBL392
 IC50 5.91 5.91 1220.0 1
MCF7
CHEMBL387
 IC50 5.88 5.88 1320.0 1
PC-3
CHEMBL390
 IC50 5.87 5.87 1360.0 1
HCT-116
CHEMBL394
 IC50 5.78 5.78 1660.0 1
NCI-N87
CHEMBL614197
 IC50 5.2 5.2 6320.0 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
NON-PROTEIN TARGET IC50 = 94.1 nM 7.03 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
U-937 IC50 = 103.0 nM 6.99 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 162.0 nM 6.79 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
HL-60 IC50 = 181.0 nM 6.74 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
K562 IC50 = 307.0 nM 6.51 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
A-431 IC50 = 440.0 nM 6.36 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
DU-145 IC50 = 499.0 nM 6.3 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
HeLa IC50 = 985.0 nM 6.01 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
A549 IC50 = 1220.0 nM 5.91 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
MCF7 IC50 = 1320.0 nM 5.88 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 1320.0 nM 5.88 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
PC-3 IC50 = 1360.0 nM 5.87 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
HCT-116 IC50 = 1660.0 nM 5.78 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
NON-PROTEIN TARGET IC50 = 4020.0 nM 5.4 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 6320.0 nM 5.2 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