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Compound Detail

CHEMBL380627

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CN1CCN(C(=O)c2cccc3c(NCCc4c[nH]c5ccccc45)c4ccccc4nc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380627
Phase Preclinical
Structure Type MOL
InChI Key ACEVHWPJPKVUTO-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.91
ALogP
4
HBA
2
HBD
64.3
PSA (Ų)
0.36
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 C29H29N5O
MW 463.59
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

EC50 12 meas. best 5.17
IC50 3 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 5.4 5.4 4000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.17 4.6067 6800.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10000.0 1
West Nile virus
CHEMBL613730
 EC50 4.98 4.865 10500.0 2
NCI-H460
CHEMBL396
 EC50 4.8 4.8 16000.0 1
SK-MEL
CHEMBL614914
 EC50 4.78 4.78 16700.0 1
BHK-21
CHEMBL614527
 EC50 4.77 4.77 17000.0 1
BXPC-3
CHEMBL614530
 IC50 4.75 4.75 18000.0 1
REH
CHEMBL2366320
 EC50 4.71 4.71 19700.0 1
HCT-116
CHEMBL394
 EC50 4.54 4.54 29000.0 1
MCF7
CHEMBL387
 EC50 4.43 4.43 37200.0 1
DU-145
CHEMBL613508
 EC50 4.43 4.43 37200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 4000.0 nM 5.4 Growth inhibition of human MiaPaCa2 cells after 72 hrs by MTT assay 18163538
NON-PROTEIN TARGET EC50 = 6800.0 nM 5.17 Cytotoxic activity against human SU-8686 cells after 48 hrs by fluorescent resaz... 19501511
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Growth inhibition of human SU86.86 cells after 72 hrs by MTT assay 18163538
West Nile virus EC50 = 10500.0 nM 4.98 Inhibition of West Nile viral Rluc-Neo-Rep in BHK21 cell line 16539402
NCI-H460 EC50 = 16000.0 nM 4.8 Cytotoxic activity against human H460 cells after 48 hrs by fluorescent resazuri... 19501511
SK-MEL EC50 = 16700.0 nM 4.78 Cytotoxic activity against human SK-MEL cells after 48 hrs by fluorescent resazu... 19501511
BHK-21 EC50 = 17000.0 nM 4.77 Inhibition of West Nile virus VLP replicon in BHK21 cell line 16539402
West Nile virus EC50 = 18000.0 nM 4.75 Inhibition of Rluc-FL-WNV replicon in Vero cells 16539402
BXPC-3 IC50 = 18000.0 nM 4.75 Growth inhibition of human BXPC3 cells after 72 hrs by MTT assay 18163538
REH EC50 = 19700.0 nM 4.71 Cytotoxic activity against human REH cells after 48 hrs by fluorescent resazurin... 19501511
HCT-116 EC50 = 29000.0 nM 4.54 Cytotoxic activity against human HCT116 cells after 48 hrs by fluorescent resazu... 19501511
DU-145 EC50 = 37200.0 nM 4.43 Cytotoxic activity against human DU145 cells after 48 hrs by fluorescent resazur... 19501511
MCF7 EC50 = 37200.0 nM 4.43 Cytotoxic activity against human MCF7 cells after 48 hrs by fluorescent resazuri... 19501511
NON-PROTEIN TARGET EC50 = 39800.0 nM 4.4 Cytotoxic activity against human OCL3 cells after 48 hrs by fluorescent resazuri... 19501511
NON-PROTEIN TARGET EC50 = 55900.0 nM 4.25 Cytotoxic activity against mouse Hepa-1c1c7 cells after 48 hrs by fluorescent re... 19501511

Literature References

PubMed DOI Target Context # Activities
18163538 10.1021/jm701228e MIA PaCa-2 5
18163538 10.1021/jm701228e BXPC-3 5
19501511 10.1016/j.bmcl.2009.05.037 NON-PROTEIN TARGET 3
18163538 10.1021/jm701228e Molecular identity unknown 3
16539402 10.1021/jm051229y BHK-21 2
19501511 10.1016/j.bmcl.2009.05.037 DNA topoisomerase 1 2
16539402 10.1021/jm051229y ADMET 2
16539402 10.1021/jm051229y West Nile virus 2
18163538 10.1021/jm701228e NON-PROTEIN TARGET 1
16539402 10.1021/jm051229y Vero 1
18163538 10.1021/jm701228e SU.86.86 1
19501511 10.1016/j.bmcl.2009.05.037 DU-145 1
19501511 10.1016/j.bmcl.2009.05.037 HCT-116 1
19501511 10.1016/j.bmcl.2009.05.037 NCI-H460 1
19501511 10.1016/j.bmcl.2009.05.037 MCF7 1
19501511 10.1016/j.bmcl.2009.05.037 SK-MEL 1
19501511 10.1016/j.bmcl.2009.05.037 REH 1

Data from ChEMBL 36 via Core Engine