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Compound Detail

CHEMBL542514

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CN(C)CCNc1nnc(NCCN(C)C)c2c1C(=O)c1ccccc1C2=O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542514
Phase Preclinical
Structure Type MOL
InChI Key WOWWTQXNCHSASC-UHFFFAOYSA-N
Parent Compound CHEMBL1191419
Active Moiety CHEMBL1191419
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
1.20
ALogP
8
HBA
2
HBD
90.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27ClN6O2
MW 418.93
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

IC50 6 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.02 9.02 0.9 1
HT-29
CHEMBL384
 IC50 8.03 8.03 9.4 1
A-375
CHEMBL613859
 IC50 7.48 7.48 33.0 1
HT-1080
CHEMBL614580
 IC50 7.34 7.34 46.0 1
LoVo
CHEMBL614721
 IC50 7.14 6.75 73.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.95 nM 9.02 Inhibitory activity against human tumor cell line MCF-7 breast adenocarcinoma. 7853345
HT-29 IC50 = 9.4 nM 8.03 Inhibitory activity against human tumor cell line HT-29. 7853345
A-375 IC50 = 33.0 nM 7.48 Inhibitory activity against human tumor cell line A0375 melanoma. 7853345
HT-1080 IC50 = 46.0 nM 7.34 Inhibitory activity against human tumor cell line HT1080. 7853345
LoVo IC50 = 73.0 nM 7.14 Inhibitory activity against human colon adenocarcinoma cell line LoVo. 7853345
LoVo IC50 = 440.0 nM 6.36 Inhibitory activity against human colon adenocarcinoma cell line LoVo/Dx. 7853345

Literature References

PubMed DOI Target Context # Activities
7853345 10.1021/jm00003a015 LoVo 2
7853345 10.1021/jm00003a015 HT-1080 1
7853345 10.1021/jm00003a015 HT-29 1
7853345 10.1021/jm00003a015 MCF7 1
7853345 10.1021/jm00003a015 A-375 1
7853345 10.1021/jm00003a015 Unchecked 1

Data from ChEMBL 36 via Core Engine