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Compound Detail

CHEMBL105801

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CN(C)CCN1C(=O)c2cccc3c2c(cc2ncccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL105801
Phase Preclinical
Structure Type MOL
InChI Key ZGWPBSSOSCFOMG-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.55
ALogP
4
HBA
0
HBD
53.5
PSA (Ų)
0.55
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 C19H17N3O2
MW 319.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.85

Activity Summary

IC50 10 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.5 7.5 32.0 1
WiDr
CHEMBL614647
 IC50 6.96 6.77 110.0 2
MCF7
CHEMBL387
 IC50 6.77 6.6367 170.0 3
L1210
CHEMBL386
 IC50 6.43 6.37 367.0 2
UACC-375
CHEMBL614127
 IC50 6.21 6.21 617.0 1
OVCAR-3
CHEMBL614213
 IC50 6.01 6.01 986.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32.0 nM 7.5 Tested for inhibitory activity against human tumor cell line A549 (a non small, ... 10956214
WiDr IC50 = 110.0 nM 6.96 Tested for inhibitory activity against a sensitive strain of human colon carcino... 10956214
MCF7 IC50 = 170.0 nM 6.77 Tested for inhibitory activity against human tumor cell line MCF7, a strain sens... 10956214
MCF7 IC50 = 230.0 nM 6.64 Tested for inhibitory activity against human tumor cell line MCF7, a strain resi... 10956214
WiDr IC50 = 260.0 nM 6.58 Tested for inhibitory activity against a multi drug resistant (MDR) strain of hu... 10956214
MCF7 IC50 = 320.0 nM 6.5 Tested for inhibitory activity against human tumor cell line D40, a strain resis... 10956214
L1210 IC50 = 367.0 nM 6.43 Tested for inhibitory activity against murine cell line L12110 leukemia, a strai... 10956214
L1210 IC50 = 493.0 nM 6.31 Tested for inhibitory activity against murine cell line L12110 leukemia, a strai... 10956214
UACC-375 IC50 = 617.0 nM 6.21 Tested for inhibitory activity against human tumor cell line UA375 of melanoma u... 10956214
OVCAR-3 IC50 = 986.0 nM 6.01 Tested for inhibitory activity against human tumor cell line OVCAR-3 a resistant... 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