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Compound Detail

CHEMBL3237188

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

Basic Information

ChEMBL ID CHEMBL3237188
Phase Preclinical
Structure Type MOL
InChI Key YXABNRNUULGJNP-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
3.40
ALogP
7
HBA
3
HBD
85.0
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 C19H23ClN8
MW 398.90
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.90

Activity Summary

IC50 16 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.28 6.47 53.1 3
U-937
CHEMBL612794
 IC50 7.26 7.26 55.4 1
HL-60
CHEMBL383
 IC50 7.08 7.08 83.4 1
MDA-MB-231
CHEMBL400
 IC50 6.86 6.86 138.0 1
A-431
CHEMBL614069
 IC50 6.79 6.79 162.0 1
K562
CHEMBL385
 IC50 6.72 6.72 192.0 1
HeLa
CHEMBL399
 IC50 6.21 6.21 619.0 1
A549
CHEMBL392
 IC50 6.2 6.2 631.0 1
MCF7
CHEMBL387
 IC50 6.08 6.08 840.0 1
HCT-116
CHEMBL394
 IC50 5.86 5.86 1370.0 1
PC-3
CHEMBL390
 IC50 5.83 5.83 1480.0 1
DU-145
CHEMBL613508
 IC50 5.65 5.65 2240.0 1
NCI-N87
CHEMBL614197
 IC50 5.13 5.13 7470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 13.0 nM 7.89 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
NON-PROTEIN TARGET IC50 = 53.1 nM 7.28 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
U-937 IC50 = 55.4 nM 7.26 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
HL-60 IC50 = 83.4 nM 7.08 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 138.0 nM 6.86 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
A-431 IC50 = 162.0 nM 6.79 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
K562 IC50 = 192.0 nM 6.72 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 455.0 nM 6.34 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HeLa IC50 = 619.0 nM 6.21 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
A549 IC50 = 631.0 nM 6.2 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
MCF7 IC50 = 840.0 nM 6.08 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
HCT-116 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
PC-3 IC50 = 1480.0 nM 5.83 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
NON-PROTEIN TARGET IC50 = 1610.0 nM 5.79 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
DU-145 IC50 = 2240.0 nM 5.65 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 7470.0 nM 5.13 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 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