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Compound Detail

CHEMBL9940

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CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9940
Phase Preclinical
Structure Type MOL
InChI Key XBGNERSKEKDZDS-UHFFFAOYSA-N
16
Targets
41
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
2.68
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O
MW 293.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.25

Activity Summary

IC50 41 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.15 6.33 71.0 7
P388
CHEMBL389
 IC50 7.15 6.775 71.0 6
L1210
CHEMBL386
 IC50 7.01 6.4425 98.0 4
Lewis lung carcinoma cell line
CHEMBL614088
 IC50 6.72 6.72 189.0 2
LLTC cell line
CHEMBL614093
 IC50 6.72 6.72 189.0 1
Jurkat
CHEMBL397
 IC50 6.52 6.298 300.0 5
CH1
CHEMBL614455
 IC50 6.32 6.3 480.0 2
A2780
CHEMBL614004
 IC50 6.29 6.29 510.0 1
A2780cisR
CHEMBL614023
 IC50 6.24 6.24 570.0 1
SK-OV-3
CHEMBL614925
 IC50 6.01 5.815 980.0 2
HT-29
CHEMBL384
 IC50 6.0 6.0 990.0 2
PC-3
CHEMBL390
 IC50 5.73 5.73 1860.0 1
DU-145
CHEMBL613508
 IC50 5.7 5.67 2000.0 2
DLD-1
CHEMBL614285
 IC50 5.64 5.575 2300.0 2
MCF7
CHEMBL387
 IC50 5.42 5.42 3800.0 1
ADMET
CHEMBL612558
 IC50 5.36 5.255 4400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 71.0 nM 7.15 Inhibitory concentration to reduce cell number to 50% of Murine P388 leukemia ce... 9207945
P388 IC50 = 71.0 nM 7.15 Growth inhibitory activity against murine P388 leukemia cells 12620081
L1210 IC50 = 98.0 nM 7.01 Concentration required to inhibit growth of murine leukemia (L1210) cells in cul... 3351846
L1210 IC50 = 98.0 nM 7.01 Inhibition of L1210 cell growth by 50% 11831901
P388 IC50 = 98.0 nM 7.01 Inhibitory activity against Murine p38 leukemia 10395479
P388 IC50 = 98.0 nM 7.01 Inhibitory concentration required to reduce murine p388 leukemia cell number to ... 9191970
L1210 IC50 = 105.0 nM 6.98 Compound concentration that reduces cell growth of L1210 leukemia cultures to 50... 3361574
P388 IC50 = 110.0 nM 6.96 Inhibition of P388 leukemia cells growth in culture 8126699
P388 IC50 = 150.0 nM 6.82 In vitro cell growth inhibitory activity against wild type P388 murine leukemia ... 2153829
Lewis lung carcinoma cell line IC50 = 189.0 nM 6.72 Inhibitory activity of tested against Murine Lewis lung carcinoma 10395479
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Cytotoxicity against mouse B16F0 cells by Hoechst test 18656367
LLTC cell line IC50 = 189.0 nM 6.72 Inhibitory concentration required to reduce Lewis lung carcinoma cell number to ... 9191970
NON-PROTEIN TARGET IC50 = 190.0 nM 6.72 Inhibitory concentration against Murine Lewis lung carcinoma (LLC) cell prolifer... 9207945
Lewis lung carcinoma cell line IC50 = 190.0 nM 6.72 Growth inhibitory activity against murine Lewis lung carcinoma cell line 12620081
Jurkat IC50 = 300.0 nM 6.52 Cytotoxicity against human Jurkat cells by Hoechst test 18656367
NON-PROTEIN TARGET IC50 = 420.0 nM 6.38 Cytotoxicity against mouse B16F0 cells by resazurin reduction test 18656367
CH1 IC50 = 480.0 nM 6.32 The compound was tested for cytotoxic activity against CH1 cell line(human ovari... 11123989
A2780 IC50 = 510.0 nM 6.29 The compound was tested for cytotoxic activity against A2780 cell line(human ova... 11123989
CH1 IC50 = 530.0 nM 6.28 The compound was tested for cytotoxic activity against CH1/Cs cell line(human ov... 11123989
Jurkat IC50 = 560.0 nM 6.25 Cytotoxicity against human Jurkat cells by resazurin reduction test 18656367

Literature References

PubMed DOI Target Context # Activities
18656367 10.1016/j.bmc.2008.07.015 NON-PROTEIN TARGET 4
3351846 10.1021/jm00399a003 Calf thymus DNA 4
3351846 10.1021/jm00399a003 P388 4
3351846 10.1021/jm00399a003 Mus musculus 4
9207945 10.1021/jm970044r NON-PROTEIN TARGET 3
11123989 10.1021/jm000131a Nucleic Acid 3
3361574 10.1021/jm00400a029 Mus musculus 3
2153829 10.1021/jm00164a054 P388 3
9191970 10.1021/jm970004n Jurkat 3
10395479 10.1021/jm980687m Jurkat 3
11831901 10.1021/jm000473g Mus musculus 2
11831901 10.1021/jm000473g Nucleic Acid 2
12620081 10.1021/jm020420u Unchecked 2
3361574 10.1021/jm00400a029 Nucleic Acid 2
12620081 10.1021/jm020420u Mus musculus 2
3351846 10.1021/jm00399a003 L1210 2
3351846 10.1021/jm00399a003 No relevant target 2
9207945 10.1021/jm970044r Unchecked 2
18656367 10.1016/j.bmc.2008.07.015 DLD-1 2
11123989 10.1021/jm000131a CH1 2

Data from ChEMBL 36 via Core Engine