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Compound Detail

CHEMBL50835

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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50835
Phase Preclinical
Structure Type MOL
InChI Key LNHWXBUNXOXMRL-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
2.62
ALogP
7
HBA
2
HBD
93.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O4
MW 433.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.74

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caov-3 cell line
CHEMBL614379
 IC50 8.4 7.895 4.0 2
KATO III stomach cancer cell line
CHEMBL612700
 IC50 7.4 6.805 40.0 2
DLD-1
CHEMBL614285
 IC50 6.96 6.76 110.0 2
A 172
CHEMBL614512
 IC50 6.96 6.87 110.0 2
L1210
CHEMBL386
 IC50 6.89 6.615 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caov-3 cell line IC50 = 4.0 nM 8.4 Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... 9873436
KATO III stomach cancer cell line IC50 = 40.0 nM 7.4 Cytotoxicity against KATO-III human tumor cell lines -
Caov-3 cell line IC50 = 41.0 nM 7.39 Cytotoxicity against CAOV-3 human tumor cell lines -
DLD-1 IC50 = 110.0 nM 6.96 Cytotoxicity against DLD-1 human tumor cell lines -
A 172 IC50 = 110.0 nM 6.96 Cytotoxicity against A-172 human tumor cell lines -
L1210 IC50 = 130.0 nM 6.89 Cytotoxicity against L1210 tumor cell lines in mice -
A 172 IC50 = 167.0 nM 6.78 Compound was evaluated for in vitro antiproliferative activity against A172 huma... 9873436
DLD-1 IC50 = 276.0 nM 6.56 Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... 9873436
L1210 IC50 = 460.0 nM 6.34 Compound was evaluated for in vitro antiproliferative activity against L1210 mou... 9873436
KATO III stomach cancer cell line IC50 = 623.0 nM 6.21 Compound was evaluated for in vitro antiproliferative activity against KATO-III ... 9873436

Literature References

PubMed DOI Target Context # Activities
9873436 10.1016/s0960-894x(98)00317-5 A 172 1
9873436 10.1016/s0960-894x(98)00317-5 DLD-1 1
9873436 10.1016/s0960-894x(98)00317-5 Caov-3 cell line 1
9873436 10.1016/s0960-894x(98)00317-5 KATO III stomach cancer cell line 1
9873436 10.1016/s0960-894x(98)00317-5 L1210 1
- 10.1016/0960-894X(96)00131-X DLD-1 1
- 10.1016/0960-894X(96)00131-X Caov-3 cell line 1
- 10.1016/0960-894X(96)00131-X KATO III stomach cancer cell line 1
- 10.1016/0960-894X(96)00131-X L1210 1
- 10.1016/0960-894X(96)00131-X A 172 1

Data from ChEMBL 36 via Core Engine