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Compound Detail

CHEMBL3237166

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

Basic Information

ChEMBL ID CHEMBL3237166
Phase Preclinical
Structure Type MOL
InChI Key KGYVTIPESOORDH-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.62
ALogP
8
HBA
3
HBD
108.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N9
MW 389.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.97

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.1 8.1 8.0 1
U-937
CHEMBL612794
 IC50 8.04 8.04 9.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.87 6.76 13.6 3
HL-60
CHEMBL383
 IC50 7.66 7.66 21.8 1
K562
CHEMBL385
 IC50 7.24 7.24 58.1 1
MDA-MB-231
CHEMBL400
 IC50 7.12 7.12 75.7 1
A-431
CHEMBL614069
 IC50 6.85 6.85 140.0 1
HeLa
CHEMBL399
 IC50 6.48 6.48 331.0 1
MCF7
CHEMBL387
 IC50 6.43 6.43 372.0 1
HCT-116
CHEMBL394
 IC50 6.19 6.19 650.0 1
A549
CHEMBL392
 IC50 6.11 6.11 785.0 1
PC-3
CHEMBL390
 IC50 6.01 6.01 977.0 1
DU-145
CHEMBL613508
 IC50 5.9 5.9 1270.0 1
NCI-N87
CHEMBL614197
 IC50 5.24 5.24 5780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 8.0 nM 8.1 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
U-937 IC50 = 9.03 nM 8.04 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 13.6 nM 7.87 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
HL-60 IC50 = 21.8 nM 7.66 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
K562 IC50 = 58.1 nM 7.24 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 75.7 nM 7.12 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
A-431 IC50 = 140.0 nM 6.85 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HeLa IC50 = 331.0 nM 6.48 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
MCF7 IC50 = 372.0 nM 6.43 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 435.0 nM 6.36 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HCT-116 IC50 = 650.0 nM 6.19 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
A549 IC50 = 785.0 nM 6.11 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 883.0 nM 6.05 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
PC-3 IC50 = 977.0 nM 6.01 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
DU-145 IC50 = 1270.0 nM 5.9 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 5780.0 nM 5.24 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