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Compound Detail

CHEMBL3330899

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COc1cc(NC(C)CCCNC(=O)NNC(=O)NC(c2ccccc2)c2ccc(Cl)cc2)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330899
Phase Preclinical
Structure Type MOL
InChI Key NAHXECAGIFJKER-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

561.1
MW (Da)
5.78
ALogP
5
HBA
5
HBD
116.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33ClN6O3
MW 561.09
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.22

Activity Summary

IC50 11 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.2533 3000.0 3
SW-620
CHEMBL612262
 IC50 5.52 5.52 3000.0 1
CCRF-CEM
CHEMBL382
 IC50 5.26 5.26 5500.0 1
HeLa
CHEMBL399
 IC50 5.16 5.16 6900.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.12 5.12 7500.0 1
L6
CHEMBL614793
 IC50 5.08 5.08 8400.0 1
L1210
CHEMBL386
 IC50 5.06 5.06 8800.0 1
Lipoxygenase
CHEMBL1641359
 IC50 4.15 4.15 70500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2000.0 nM 5.7 Cytostatic activity against human MCF7 cells assessed as growth inhibition after... 25203780
SW-620 IC50 = 3000.0 nM 5.52 Cytostatic activity against human SW620 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Cytostatic activity against human H460 cells assessed as growth inhibition after... 25203780
CCRF-CEM IC50 = 5500.0 nM 5.26 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 25203780
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Cytostatic activity against human MIAPaCa2 cells assessed as growth inhibition a... 25203780
HeLa IC50 = 6900.0 nM 5.16 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 25203780
Plasmodium falciparum IC50 = 7500.0 nM 5.12 Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... 29407988
L6 IC50 = 8400.0 nM 5.08 Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... 29407988
L1210 IC50 = 8800.0 nM 5.06 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 25203780
NON-PROTEIN TARGET IC50 = 9600.0 nM 5.02 Cytostatic activity against human Molt4/C8 cells assessed as growth inhibition a... 25203780
Lipoxygenase IC50 = 70500.0 nM 4.15 Inhibition of soybean LOX using sodium linoleate as substrate by spectrophotomet... 25203780

Literature References

PubMed DOI Target Context # Activities
25203780 10.1016/j.ejmech.2014.09.013 NON-PROTEIN TARGET 3
25203780 10.1016/j.ejmech.2014.09.013 No relevant target 3
25203780 10.1016/j.ejmech.2014.09.013 L1210 1
25203780 10.1016/j.ejmech.2014.09.013 CCRF-CEM 1
25203780 10.1016/j.ejmech.2014.09.013 HeLa 1
25203780 10.1016/j.ejmech.2014.09.013 SW-620 1
25203780 10.1016/j.ejmech.2014.09.013 MCF7 1
25203780 10.1016/j.ejmech.2014.09.013 Lipoxygenase 1
29407988 10.1016/j.ejmech.2018.01.062 Plasmodium falciparum 1
29407988 10.1016/j.ejmech.2018.01.062 L6 1
29407988 10.1016/j.ejmech.2018.01.062 Unchecked 1

Data from ChEMBL 36 via Core Engine