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Compound Detail

CHEMBL3237187

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Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3cccc(Cl)c3)n2)n[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237187
Phase Preclinical
Structure Type MOL
InChI Key XEEGMQIVYAJWAO-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
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 -2.01

Activity Summary

IC50 16 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 6.6 20.1 3
U-937
CHEMBL612794
 IC50 7.66 7.66 21.7 1
MDA-MB-231
CHEMBL400
 IC50 7.25 7.25 56.4 1
A-431
CHEMBL614069
 IC50 7.06 7.06 87.5 1
K562
CHEMBL385
 IC50 7.01 7.01 97.2 1
HL-60
CHEMBL383
 IC50 6.88 6.88 131.0 1
HeLa
CHEMBL399
 IC50 6.37 6.37 425.0 1
MCF7
CHEMBL387
 IC50 6.36 6.36 436.0 1
PC-3
CHEMBL390
 IC50 6.24 6.24 573.0 1
A549
CHEMBL392
 IC50 6.14 6.14 723.0 1
HCT-116
CHEMBL394
 IC50 6.13 6.13 736.0 1
NCI-N87
CHEMBL614197
 IC50 5.75 5.75 1770.0 1
DU-145
CHEMBL613508
 IC50 5.51 5.51 3090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 10.0 nM 8.0 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
NON-PROTEIN TARGET IC50 = 20.1 nM 7.7 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
U-937 IC50 = 21.7 nM 7.66 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 56.4 nM 7.25 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
A-431 IC50 = 87.5 nM 7.06 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
K562 IC50 = 97.2 nM 7.01 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
HL-60 IC50 = 131.0 nM 6.88 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 351.0 nM 6.46 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HeLa IC50 = 425.0 nM 6.37 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
MCF7 IC50 = 436.0 nM 6.36 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
PC-3 IC50 = 573.0 nM 6.24 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
A549 IC50 = 723.0 nM 6.14 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
HCT-116 IC50 = 736.0 nM 6.13 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
NCI-N87 IC50 = 1770.0 nM 5.75 Antiproliferative activity against human NCI-N87 cells assessed as cell viabilit... 24681066
NON-PROTEIN TARGET IC50 = 2290.0 nM 5.64 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
DU-145 IC50 = 3090.0 nM 5.51 Antiproliferative activity against human DU145 cells assessed as cell viability ... 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