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Compound Detail

CHEMBL123

ELLIPTECINE
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Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123
Name ELLIPTECINE
Phase Preclinical
Structure Type MOL
InChI Key CTSPAMFJBXKSOY-UHFFFAOYSA-N
60
Targets
375
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
4.49
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2
MW 246.31
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness 0.32

Activity Summary

IC50 365 meas. best 9.4
EC50 10 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.4 7.3044 0.4 18
KB
CHEMBL398
 IC50 8.9 5.86 1.3 45
HepG2
CHEMBL395
 IC50 8.9 6.1489 1.3 19
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.74 5.8509 1.8 35
MCF7
CHEMBL387
 IC50 8.68 5.9569 2.1 29
NIH3T3
CHEMBL614822
 IC50 8.52 8.52 3.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.71 7.71 19.3 1
CHO
CHEMBL613853
 IC50 7.7 7.7 20.0 1
Lu1
CHEMBL613290
 IC50 7.1 5.9667 80.0 6
MDA-MB-231
CHEMBL400
 IC50 7.0 5.8957 100.0 7
Unchecked
CHEMBL612545
 EC50 6.93 5.9467 117.0 6
L1210
CHEMBL386
 IC50 6.72 6.51 190.0 2
NCI-H358
CHEMBL614135
 IC50 6.7 6.4 200.0 2
SK-MES-1
CHEMBL614923
 IC50 6.7 6.7 200.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.7 6.7 200.0 2
NCI-H1993
CHEMBL1075527
 IC50 6.7 6.7 200.0 1
HT-1080
CHEMBL614580
 IC50 6.68 5.618 210.0 5
HeLa
CHEMBL399
 IC50 6.54 5.8989 290.0 9
Mus musculus
CHEMBL375
 IC50 6.52 6.51 300.0 2
HCT-116
CHEMBL394
 IC50 6.52 6.3033 300.0 3
HUVEC
CHEMBL613979
 IC50 6.43 6.43 370.0 1
K562
CHEMBL385
 IC50 6.42 6.42 380.0 1
Vero
CHEMBL391
 IC50 6.4 5.4995 400.0 37
A549
CHEMBL392
 IC50 6.4 5.7667 400.0 18
SK-HEP1
CHEMBL614912
 IC50 6.4 6.4 400.0 1
A-431
CHEMBL614069
 IC50 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 IC50 6.33 5.4292 465.0 25
NCI-H460
CHEMBL396
 IC50 6.29 6.29 510.0 1
HL-60
CHEMBL383
 IC50 6.19 5.6927 640.0 11
NCI-H187
CHEMBL2366276
 IC50 6.1 5.5811 800.0 18
NCI-H417
CHEMBL613517
 IC50 6.06 6.06 870.0 1
A-427
CHEMBL614515
 IC50 6.05 6.05 890.0 1
5637
CHEMBL612565
 IC50 6.05 6.05 890.0 1
NCI-H292
CHEMBL614733
 IC50 6.0 6.0 1000.0 1
Ishikawa
CHEMBL614649
 IC50 5.98 5.9 1050.0 2
SK-MEL-2
CHEMBL614917
 IC50 5.94 5.7767 1140.0 3
ADMET
CHEMBL612558
 IC50 5.92 5.5883 1200.0 6
RT-4
CHEMBL614884
 IC50 5.92 5.92 1210.0 1
MCF-10A
CHEMBL614321
 IC50 5.92 5.92 1200.0 1
Col2
CHEMBL614462
 IC50 5.91 5.7467 1220.0 6
MRC5
CHEMBL614181
 IC50 5.89 5.89 1300.0 1
P388
CHEMBL389
 IC50 5.87 5.78 1340.0 5
SK-LU-1
CHEMBL614913
 IC50 5.86 5.835 1380.0 2
SNU-638
CHEMBL614935
 IC50 5.79 5.6733 1640.0 6
HEK293
CHEMBL614818
 IC50 5.77 5.5567 1690.0 3
A498
CHEMBL614516
 IC50 5.76 5.76 1740.0 1
NCI-H69
CHEMBL614805
 IC50 5.75 5.75 1800.0 1
FaDu
CHEMBL612250
 IC50 5.73 5.73 1850.0 1
LNCaP
CHEMBL612518
 IC50 5.71 5.5975 1950.0 4
HT-29
CHEMBL384
 IC50 5.71 5.43 1950.0 7

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.2 10'5/M -
Ka 12.3 10'5/M -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.4 nM 9.4 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.52 nM 9.28 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 0.56 nM 9.25 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.93 nM 9.03 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
HepG2 IC50 = 1.26 nM 8.9 Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte... 25442315
KB IC50 = 1.26 nM 8.9 Cytotoxicity against human KB cells assessed as reduction in cell growth after 3... 25442315
HepG2 IC50 = 1.26 nM 8.9 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth aft... 24745968
KB IC50 = 1.26 nM 8.9 Cytotoxicity against human KB cells assessed as inhibition of cell growth after ... 24745968
Plasmodium falciparum IC50 = 1.41 nM 8.85 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.66 nM 8.78 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.78 nM 8.75 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
NON-PROTEIN TARGET IC50 = 1.8 nM 8.74 Cytotoxicity against human Lu cells assessed as reduction in cell growth after 3... 25442315
NON-PROTEIN TARGET IC50 = 1.82 nM 8.74 Cytotoxicity against human Lu cells assessed as inhibition of cell growth after ... 24745968
MCF7 IC50 = 2.1 nM 8.68 Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after... 25442315
MCF7 IC50 = 2.15 nM 8.67 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth afte... 24745968
NIH3T3 IC50 = 3.0 nM 8.52 Growth inhibition of mouse NIH3T3 cells by MTT assay 17376678
Cytochrome P450 1A1 IC50 = 19.3 nM 7.71 Bioactivation in CYP1A1 (unknown origin) transfected CHO cells assessed as CYP1A... 31675512
CHO IC50 = 20.0 nM 7.7 Cytotoxicity against CHO cells assessed as reduction in cell viability 31675512
Plasmodium falciparum IC50 = 73.0 nM 7.14 Antimalarial activity against multidrug-resistant Plasmodium falciparum K1 19299148
Lu1 IC50 = 80.0 nM 7.1 Cytotoxicity against human Lu1 cells 14987058

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
27793565 10.1016/j.bmcl.2016.10.045 NON-PROTEIN TARGET 8
3599025 10.1021/jm00390a014 P388 8
19663417 10.1021/np9003189 NON-PROTEIN TARGET 6
3385725 10.1021/jm00402a007 Mus musculus 6
27517802 10.1016/j.ejmech.2016.07.074 NON-PROTEIN TARGET 6
3599025 10.1021/jm00390a014 HeLa 6
21341709 10.1021/np100632g NON-PROTEIN TARGET 5
20541293 10.1016/j.ejmech.2010.05.029 NON-PROTEIN TARGET 5
20485427 10.1038/nature09107 Plasmodium falciparum 4
33316411 10.1016/j.bmcl.2020.127741 Unchecked 4
23591260 10.1016/j.bmc.2013.03.031 Unchecked 4
16190746 10.1021/jm050231m Mast/stem cell growth factor receptor Kit 4
25337628 10.1021/np500476h NON-PROTEIN TARGET 3
28006904 10.1021/acs.jnatprod.6b00782 MCF7 3
28063783 10.1016/j.bmc.2016.12.031 Unchecked 3
7265115 10.1021/jm00135a010 Mus musculus 3
24813729 10.1016/j.bmcl.2014.04.070 Plasmodium berghei 3
7528785 10.1021/np50112a012 NON-PROTEIN TARGET 3
24813729 10.1016/j.bmcl.2014.04.070 Plasmodium falciparum 3

Data from ChEMBL 36 via Core Engine