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Compound Detail

CHEMBL37656

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CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37656
Phase Preclinical
Structure Type MOL
InChI Key YLGMVQJPGUHTRO-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.26
ALogP
4
HBA
2
HBD
71.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N4O
MW 308.39
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

IC50 14 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LLTC cell line
CHEMBL614093
 IC50 8.28 8.28 5.3 1
P388
CHEMBL389
 IC50 8.1 7.4 8.0 3
L1210
CHEMBL386
 IC50 7.82 7.82 15.0 5
Jurkat
CHEMBL397
 IC50 7.57 7.57 27.0 1
HCT-8
CHEMBL613510
 IC50 7.26 7.22 55.0 2
CCRF-CEM
CHEMBL382
 IC50 6.92 6.92 120.0 1
HT-29
CHEMBL384
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LLTC cell line IC50 = 5.3 nM 8.28 Inhibitory concentration required to reduce Lewis lung carcinoma cell number to ... 9191970
P388 IC50 = 8.0 nM 8.1 Inhibitory concentration required to reduce murine p388 leukemia cell number to ... 9191970
P388 IC50 = 11.0 nM 7.96 In vitro cell growth inhibitory activity against wild type P388 murine leukemia ... 2153829
L1210 IC50 = 15.0 nM 7.82 Concentration required to inhibit growth of murine leukemia (L1210) cells in cul... 3351846
L1210 IC50 = 15.0 nM 7.82 Inhibition murine leukemia L1210 cell growth in culture 3560161
L1210 IC50 = 15.0 nM 7.82 Evaluated for concentration which when added to cultures of L1210 leukemia cells... 3572974
L1210 IC50 = 15.0 nM 7.82 In vitro inhibition of Murine leukemia (L1210) cell growth. 3560160
L1210 IC50 = 15.0 nM 7.82 Inhibition of L1210 cell growth by 50% 11831901
Jurkat IC50 = 27.0 nM 7.57 Inhibitory concentration required to reduce human Jurkat leukemia (JLC sensitive... 9191970
HCT-8 IC50 = 55.0 nM 7.26 Inhibition of human colon tumor (HCT-8) cell growth in culture 3560161
HCT-8 IC50 = 66.0 nM 7.18 In vitro inhibitory activity was determined against Human colon tumor (HCT-8) ce... 3560160
CCRF-CEM IC50 = 120.0 nM 6.92 Cytotoxicity against human CCRF-CEM cells after 72 hrs 18329887
HT-29 IC50 = 140.0 nM 6.85 Compound was tested for biological activity against human colon carcinoma cell l... -
P388 IC50 = 730.0 nM 6.14 In vitro cell growth inhibitory activity against amsacrine-resistant P388 cell l... 2153829

Literature References

PubMed DOI Target Context # Activities
3572974 10.1021/jm00388a019 Calf thymus DNA 20
2362284 10.1021/jm00169a039 Nucleic Acid 14
3560160 10.1021/jm00387a013 Mus musculus 11
2362284 10.1021/jm00169a039 Unchecked 8
3351846 10.1021/jm00399a003 Mus musculus 4
2153829 10.1021/jm00164a054 P388 3
9191970 10.1021/jm970004n Jurkat 3
3572974 10.1021/jm00388a019 P388 2
3351846 10.1021/jm00399a003 Calf thymus DNA 2
3560160 10.1021/jm00387a013 No relevant target 2
11831901 10.1021/jm000473g Mus musculus 2
3560160 10.1021/jm00387a013 Calf thymus DNA 2
3959026 10.1021/jm00154a008 Calf thymus DNA 2
11831901 10.1021/jm000473g Nucleic Acid 2
3560161 10.1021/jm00387a014 Nucleic Acid 2
3560161 10.1021/jm00387a014 No relevant target 2
6492078 10.1021/jm00377a017 Mus musculus 2
6492078 10.1021/jm00377a017 ADMET 2
18329887 10.1016/j.bmc.2008.02.063 CCRF-CEM 2
3560160 10.1021/jm00387a013 Unchecked 2

Data from ChEMBL 36 via Core Engine