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Compound Detail

CHEMBL203173

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CCN(CC)C(=O)c1ccc2c(NCCc3c[nH]c4ccccc34)c3ccccc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203173
Phase Preclinical
Structure Type MOL
InChI Key AQOIQRMMKJHQDJ-UHFFFAOYSA-N
11
Targets
15
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
6.01
ALogP
3
HBA
2
HBD
61.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N4O
MW 436.56
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.00

Activity Summary

EC50 12 meas. best 5.16
IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
West Nile virus
CHEMBL613730
 EC50 5.16 4.88 7000.0 2
BHK-21
CHEMBL614527
 EC50 5.16 5.16 7000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.96 4.96 11000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.95 4.8267 11200.0 3
HCT-116
CHEMBL394
 EC50 4.95 4.95 11200.0 1
DU-145
CHEMBL613508
 EC50 4.92 4.92 11900.0 1
MCF7
CHEMBL387
 EC50 4.87 4.87 13500.0 1
BXPC-3
CHEMBL614530
 IC50 4.85 4.85 14000.0 1
REH
CHEMBL2366320
 EC50 4.81 4.81 15500.0 1
SK-MEL
CHEMBL614914
 EC50 4.8 4.8 16000.0 1
NCI-H460
CHEMBL396
 EC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
West Nile virus EC50 = 7000.0 nM 5.16 Inhibition of West Nile viral Rluc-Neo-Rep in BHK21 cell line 16539402
BHK-21 EC50 = 7000.0 nM 5.16 Inhibition of West Nile virus VLP replicon in BHK21 cell line 16539402
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Growth inhibition of human SU86.86 cells after 72 hrs by MTT assay 18163538
MIA PaCa-2 IC50 = 11000.0 nM 4.96 Growth inhibition of human MiaPaCa2 cells after 72 hrs by MTT assay 18163538
HCT-116 EC50 = 11200.0 nM 4.95 Cytotoxic activity against human HCT116 cells after 48 hrs by fluorescent resazu... 19501511
NON-PROTEIN TARGET EC50 = 11200.0 nM 4.95 Cytotoxic activity against mouse Hepa-1c1c7 cells after 48 hrs by fluorescent re... 19501511
DU-145 EC50 = 11900.0 nM 4.92 Cytotoxic activity against human DU145 cells after 48 hrs by fluorescent resazur... 19501511
MCF7 EC50 = 13500.0 nM 4.87 Cytotoxic activity against human MCF7 cells after 48 hrs by fluorescent resazuri... 19501511
BXPC-3 IC50 = 14000.0 nM 4.85 Growth inhibition of human BXPC3 cells after 72 hrs by MTT assay 18163538
REH EC50 = 15500.0 nM 4.81 Cytotoxic activity against human REH cells after 48 hrs by fluorescent resazurin... 19501511
SK-MEL EC50 = 16000.0 nM 4.8 Cytotoxic activity against human SK-MEL cells after 48 hrs by fluorescent resazu... 19501511
NON-PROTEIN TARGET EC50 = 16200.0 nM 4.79 Cytotoxic activity against human SU-8686 cells after 48 hrs by fluorescent resaz... 19501511
NON-PROTEIN TARGET EC50 = 18300.0 nM 4.74 Cytotoxic activity against human OCL3 cells after 48 hrs by fluorescent resazuri... 19501511
NCI-H460 EC50 = 18800.0 nM 4.73 Cytotoxic activity against human H460 cells after 48 hrs by fluorescent resazuri... 19501511
West Nile virus EC50 = 25000.0 nM 4.6 Inhibition of Rluc-FL-WNV replicon in Vero cells 16539402

Literature References

PubMed DOI Target Context # Activities
18163538 10.1021/jm701228e BXPC-3 5
18163538 10.1021/jm701228e MIA PaCa-2 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