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Compound Detail

CHEMBL1649648

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CC(=O)Nc1cc(C(=O)c2c(C)cncc2N2CCOCC2)cc(-c2cccc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649648
Phase Preclinical
Structure Type MOL
InChI Key WKEYJMCOUYMWAC-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.56
ALogP
5
HBA
2
HBD
87.3
PSA (Ų)
0.43
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 C27H26N4O3
MW 454.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.02

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.0 8.0 10.0 1
U-266
CHEMBL2366315
 IC50 7.7 7.7 20.0 1
Jurkat
CHEMBL397
 IC50 7.7 7.26 20.0 2
NCI-H522
CHEMBL614387
 IC50 7.52 7.52 30.0 1
NCI-H23
CHEMBL614997
 IC50 7.4 7.4 40.0 1
PC-3
CHEMBL390
 IC50 7.3 7.3 50.0 1
SW-620
CHEMBL612262
 IC50 7.22 6.785 60.0 2
BXPC-3
CHEMBL614530
 IC50 7.16 7.16 70.0 1
A2780
CHEMBL614004
 IC50 6.46 6.46 350.0 1
HeLa
CHEMBL399
 IC50 6.31 6.31 490.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 10.0 nM 8.0 Cell cycle arrest in human MCF7 cells assessed as accumulation at G2/M phase aft... 21126027
Jurkat IC50 = 20.0 nM 7.7 Cell cycle arrest in human Jurkat cells assessed as accumulation at G2/M phase a... 21126027
U-266 IC50 = 20.0 nM 7.7 Cell cycle arrest in human U266 cells assessed as accumulation at G2/M phase aft... 21126027
NCI-H522 IC50 = 30.0 nM 7.52 Cell cycle arrest in human NCI-H522 cells assessed as accumulation at G2/M phase... 21126027
NCI-H23 IC50 = 40.0 nM 7.4 Cell cycle arrest in human NCI-H23 cells assessed as accumulation at G2/M phase ... 21126027
PC-3 IC50 = 50.0 nM 7.3 Cell cycle arrest in human PC3 cells assessed as accumulation at G2/M phase afte... 21126027
SW-620 IC50 = 60.0 nM 7.22 Cell cycle arrest in human SW620 cells assessed as accumulation at G2/M phase af... 21126027
BXPC-3 IC50 = 70.0 nM 7.16 Cell cycle arrest in human BxPC3 cells assessed as accumulation at G2/M phase af... 21126027
Jurkat IC50 = 150.0 nM 6.82 Cell cycle arrest in human Jurkat cells assessed as accumulation at G2/M phase a... 21126027
A2780 IC50 = 350.0 nM 6.46 Cytotoxicity against human A2780 cells after 48 to 72 hrs by WAT-1 assay 21126027
SW-620 IC50 = 450.0 nM 6.35 Cytotoxicity against human SW620 cells after 48 to 72 hrs by WAT-1 assay 21126027
HeLa IC50 = 490.0 nM 6.31 Cytotoxicity against human HeLa cells after 48 to 72 hrs by WAT-1 assay 21126027
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Cytotoxicity against human NCI-ADR-RES expressing MDR1 cells after 48 to 72 hrs ... 21126027

Literature References

PubMed DOI Target Context # Activities
21126027 10.1021/jm100659v Jurkat 2
21126027 10.1021/jm100659v SW-620 2
21126027 10.1021/jm100659v HeLa 1
21126027 10.1021/jm100659v MCF7 1
21126027 10.1021/jm100659v U-266 1
21126027 10.1021/jm100659v NCI-H522 1
21126027 10.1021/jm100659v NCI-H23 1
21126027 10.1021/jm100659v BXPC-3 1
21126027 10.1021/jm100659v PC-3 1
21126027 10.1021/jm100659v A2780 1
21126027 10.1021/jm100659v NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine