Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL204347

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C(=O)c2ccc3c(NC4CCN(Cc5ccccc5)CC4)c4ccccc4nc3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204347
Phase Preclinical
Structure Type MOL
InChI Key OKHVQTVUXLMYTQ-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

493.7
MW (Da)
4.85
ALogP
5
HBA
1
HBD
51.7
PSA (Ų)
0.40
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 C31H35N5O
MW 493.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.26

Activity Summary

EC50 12 meas. best 5.1
IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.22 6000.0 1
BXPC-3
CHEMBL614530
 IC50 5.16 5.16 7000.0 1
BHK-21
CHEMBL614527
 EC50 5.1 5.1 8000.0 1
SK-MEL
CHEMBL614914
 EC50 4.84 4.84 14600.0 1
West Nile virus
CHEMBL613730
 EC50 4.81 4.665 15500.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.69 4.6433 20300.0 3
REH
CHEMBL2366320
 EC50 4.68 4.68 21000.0 1
MCF7
CHEMBL387
 EC50 4.59 4.59 25700.0 1
HCT-116
CHEMBL394
 EC50 4.54 4.54 29200.0 1
DU-145
CHEMBL613508
 EC50 4.49 4.49 32400.0 1
NCI-H460
CHEMBL396
 EC50 4.42 4.42 38500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 1000.0 nM 6.0 Growth inhibition of human MiaPaCa2 cells after 72 hrs by MTT assay 18163538
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Growth inhibition of human SU86.86 cells after 72 hrs by MTT assay 18163538
BXPC-3 IC50 = 7000.0 nM 5.16 Growth inhibition of human BXPC3 cells after 72 hrs by MTT assay 18163538
BHK-21 EC50 = 8000.0 nM 5.1 Inhibition of West Nile virus VLP replicon in BHK21 cell line 16539402
SK-MEL EC50 = 14600.0 nM 4.84 Cytotoxic activity against human SK-MEL cells after 48 hrs by fluorescent resazu... 19501511
West Nile virus EC50 = 15500.0 nM 4.81 Inhibition of West Nile viral Rluc-Neo-Rep in BHK21 cell line 16539402
NON-PROTEIN TARGET EC50 = 20300.0 nM 4.69 Cytotoxic activity against human OCL3 cells after 48 hrs by fluorescent resazuri... 19501511
REH EC50 = 21000.0 nM 4.68 Cytotoxic activity against human REH cells after 48 hrs by fluorescent resazurin... 19501511
NON-PROTEIN TARGET EC50 = 21200.0 nM 4.67 Cytotoxic activity against human SU-8686 cells after 48 hrs by fluorescent resaz... 19501511
MCF7 EC50 = 25700.0 nM 4.59 Cytotoxic activity against human MCF7 cells after 48 hrs by fluorescent resazuri... 19501511
NON-PROTEIN TARGET EC50 = 26900.0 nM 4.57 Cytotoxic activity against mouse Hepa-1c1c7 cells after 48 hrs by fluorescent re... 19501511
HCT-116 EC50 = 29200.0 nM 4.54 Cytotoxic activity against human HCT116 cells after 48 hrs by fluorescent resazu... 19501511
West Nile virus EC50 = 30000.0 nM 4.52 Inhibition of Rluc-FL-WNV replicon in Vero cells 16539402
DU-145 EC50 = 32400.0 nM 4.49 Cytotoxic activity against human DU145 cells after 48 hrs by fluorescent resazur... 19501511
NCI-H460 EC50 = 38500.0 nM 4.42 Cytotoxic activity against human H460 cells after 48 hrs by fluorescent resazuri... 19501511

Literature References

PubMed DOI Target Context # Activities
18163538 10.1021/jm701228e MIA PaCa-2 5
18163538 10.1021/jm701228e BXPC-3 5
18163538 10.1021/jm701228e Molecular identity unknown 3
19501511 10.1016/j.bmcl.2009.05.037 DNA topoisomerase 1 3
19501511 10.1016/j.bmcl.2009.05.037 NON-PROTEIN TARGET 3
16539402 10.1021/jm051229y BHK-21 2
16539402 10.1021/jm051229y ADMET 2
16539402 10.1021/jm051229y West Nile virus 2
30583248 10.1016/j.ejmech.2018.12.033 Unchecked 1
19501511 10.1016/j.bmcl.2009.05.037 HeLa 1
19501511 10.1016/j.bmcl.2009.05.037 REH 1
19501511 10.1016/j.bmcl.2009.05.037 SK-MEL 1
19501511 10.1016/j.bmcl.2009.05.037 MCF7 1
19501511 10.1016/j.bmcl.2009.05.037 NCI-H460 1
19501511 10.1016/j.bmcl.2009.05.037 HCT-116 1
19501511 10.1016/j.bmcl.2009.05.037 DU-145 1
18163538 10.1021/jm701228e SU.86.86 1
18163538 10.1021/jm701228e NON-PROTEIN TARGET 1
16539402 10.1021/jm051229y Vero 1

Data from ChEMBL 36 via Core Engine