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Compound Detail

CHEMBL3237167

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

Basic Information

ChEMBL ID CHEMBL3237167
Phase Preclinical
Structure Type MOL
InChI Key RREAWCDQHHDDOO-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
1.39
ALogP
9
HBA
4
HBD
145.2
PSA (Ų)
0.44
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 C19H25N9O2S
MW 443.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.93

Activity Summary

IC50 17 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.3 8.3 5.0 2
U-937
CHEMBL612794
 IC50 7.0 7.0 100.0 1
HL-60
CHEMBL383
 IC50 6.67 6.67 213.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.19 5.35 648.0 3
DU-145
CHEMBL613508
 IC50 6.03 6.03 926.0 1
MDA-MB-231
CHEMBL400
 IC50 5.92 5.92 1210.0 1
K562
CHEMBL385
 IC50 5.84 5.84 1430.0 1
MCF7
CHEMBL387
 IC50 5.57 5.57 2680.0 1
A-431
CHEMBL614069
 IC50 5.56 5.56 2760.0 1
HeLa
CHEMBL399
 IC50 5.51 5.51 3060.0 1
PC-3
CHEMBL390
 IC50 5.36 5.36 4380.0 1
HCT-116
CHEMBL394
 IC50 4.91 4.91 12200.0 1
A549
CHEMBL392
 IC50 4.78 4.78 16700.0 1
NCI-N87
CHEMBL614197
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 5.0 nM 8.3 Inhibition of AURKA (unknown origin) 32371117
Aurora kinase A IC50 = 5.0 nM 8.3 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
U-937 IC50 = 100.0 nM 7.0 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
HL-60 IC50 = 213.0 nM 6.67 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
NON-PROTEIN TARGET IC50 = 648.0 nM 6.19 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
DU-145 IC50 = 926.0 nM 6.03 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
MDA-MB-231 IC50 = 1210.0 nM 5.92 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
K562 IC50 = 1430.0 nM 5.84 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
MCF7 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
A-431 IC50 = 2760.0 nM 5.56 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HeLa IC50 = 3060.0 nM 5.51 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
PC-3 IC50 = 4380.0 nM 5.36 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
NON-PROTEIN TARGET IC50 = 8760.0 nM 5.06 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
HCT-116 IC50 = 12200.0 nM 4.91 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
NON-PROTEIN TARGET IC50 = 15900.0 nM 4.8 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
A549 IC50 = 16700.0 nM 4.78 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
NCI-N87 IC50 = 24000.0 nM 4.62 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
32371117 10.1016/j.bmc.2020.115525 Aurora kinase A 1
32371117 10.1016/j.bmc.2020.115525 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine