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Compound Detail

CHEMBL105615

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CN(C)CCN1C(=O)c2cc3cccnc3c3ccc(N)c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105615
Phase Preclinical
Structure Type MOL
InChI Key GGRHHMGPEMZIPA-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.13
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N4O2
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.74

Activity Summary

IC50 10 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UACC-375
CHEMBL614127
 IC50 6.93 6.93 117.0 1
WiDr
CHEMBL614647
 IC50 6.8 6.74 160.0 2
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1
L1210
CHEMBL386
 IC50 6.73 6.68 186.0 2
MCF7
CHEMBL387
 IC50 6.57 6.53 270.0 3
OVCAR-3
CHEMBL614213
 IC50 6.33 6.33 466.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UACC-375 IC50 = 117.0 nM 6.93 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
WiDr IC50 = 160.0 nM 6.8 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
Unchecked IC50 = 170.0 nM 6.77 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
L1210 IC50 = 186.0 nM 6.73 Tested for inhibitory activity against murine cell line L12110, a strain resista... 10956214
WiDr IC50 = 210.0 nM 6.68 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
L1210 IC50 = 233.0 nM 6.63 Tested for inhibitory activity against murine cell line L12110, a strain sensiti... 10956214
MCF7 IC50 = 270.0 nM 6.57 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 310.0 nM 6.51 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
MCF7 IC50 = 310.0 nM 6.51 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
OVCAR-3 IC50 = 466.0 nM 6.33 Tested for inhibitory activity against human tumor cell line OVCAR-3, a resistan... 10956214

Literature References

PubMed DOI Target Context # Activities
10956214 10.1021/jm9905817 MCF7 3
10956214 10.1021/jm9905817 L1210 2
10956214 10.1021/jm9905817 WiDr 2
10956214 10.1021/jm9905817 UACC-375 1
10956214 10.1021/jm9905817 OVCAR-3 1
10956214 10.1021/jm9905817 Unchecked 1

Data from ChEMBL 36 via Core Engine