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Compound Detail

CHEMBL3237176

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COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(S(C)(=O)=O)CC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3237176
Phase Preclinical
Structure Type MOL
InChI Key XRYUZEDEBUKHHI-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
1.86
ALogP
10
HBA
3
HBD
145.4
PSA (Ų)
0.42
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 C21H26N8O4S
MW 486.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.80

Activity Summary

IC50 16 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 7.47 7.47 34.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.67 5.9367 215.0 3
U-937
CHEMBL612794
 IC50 6.63 6.63 233.0 1
K562
CHEMBL385
 IC50 6.25 6.25 556.0 1
HL-60
CHEMBL383
 IC50 6.22 6.22 604.0 1
MDA-MB-231
CHEMBL400
 IC50 6.14 6.14 716.0 1
DU-145
CHEMBL613508
 IC50 6.1 6.1 791.0 1
HCT-116
CHEMBL394
 IC50 5.91 5.91 1240.0 1
A-431
CHEMBL614069
 IC50 5.79 5.79 1610.0 1
HeLa
CHEMBL399
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 5.76 5.76 1730.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 1990.0 1
PC-3
CHEMBL390
 IC50 5.69 5.69 2060.0 1
NCI-N87
CHEMBL614197
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 34.0 nM 7.47 Inhibition of Aurora A (unknown origin) using FAM-labeled peptide as substrate p... 24681066
NON-PROTEIN TARGET IC50 = 215.0 nM 6.67 Antiproliferative activity against human MOLT4 cells assessed as cell viability ... 24681066
U-937 IC50 = 233.0 nM 6.63 Antiproliferative activity against human U937 cells assessed as cell viability a... 24681066
K562 IC50 = 556.0 nM 6.25 Antiproliferative activity against human K562 cells assessed as cell viability a... 24681066
HL-60 IC50 = 604.0 nM 6.22 Antiproliferative activity against human HL60 cells assessed as cell viability a... 24681066
MDA-MB-231 IC50 = 716.0 nM 6.14 Antiproliferative activity against human MDA-MB-231 cells assessed as cell viabi... 24681066
DU-145 IC50 = 791.0 nM 6.1 Antiproliferative activity against human DU145 cells assessed as cell viability ... 24681066
HCT-116 IC50 = 1240.0 nM 5.91 Antiproliferative activity against human HCT116 cells assessed as cell viability... 24681066
NON-PROTEIN TARGET IC50 = 1220.0 nM 5.91 Antiproliferative activity against human PANC1 cells assessed as cell viability ... 24681066
A-431 IC50 = 1610.0 nM 5.79 Antiproliferative activity against human A431 cells assessed as cell viability a... 24681066
HeLa IC50 = 1700.0 nM 5.77 Antiproliferative activity against human HeLa cells assessed as cell viability a... 24681066
A549 IC50 = 1730.0 nM 5.76 Antiproliferative activity against human A549 cells assessed as cell viability a... 24681066
MCF7 IC50 = 1990.0 nM 5.7 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 24681066
PC-3 IC50 = 2060.0 nM 5.69 Antiproliferative activity against human PC3 cells assessed as cell viability af... 24681066
NON-PROTEIN TARGET IC50 = 5850.0 nM 5.23 Antiproliferative activity against human SKBR3 cells assessed as cell viability ... 24681066
NCI-N87 IC50 = 10900.0 nM 4.96 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