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Compound Detail

CHEMBL297040

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c4c(cc(CN(C)C)c3nc2-1)OCCN4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL297040
Phase Preclinical
Structure Type MOL
InChI Key QWWQPSLHGMPRRN-VWLOTQADSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.95
ALogP
9
HBA
2
HBD
105.9
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 C25H26N4O5
MW 462.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.69

Activity Summary

IC50 5 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WiDr
CHEMBL614647
 IC50 5.5 5.5 3190.0 1
A549
CHEMBL392
 IC50 5.09 5.09 8073.0 1
NCI-H128
CHEMBL614771
 IC50 5.07 5.07 8500.0 1
SK-OV-3
CHEMBL614925
 IC50 5.06 5.06 8629.0 1
MKN-45
CHEMBL614354
 IC50 5.02 5.02 9571.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WiDr IC50 = 3190.0 nM 5.5 In Vitro cytotoxicity against human colon cancer cell line (WiDr) 11334569
A549 IC50 = 8073.0 nM 5.09 In Vitro cytotoxicity against human lung cancer cell line (A549) 11334569
NCI-H128 IC50 = 8500.0 nM 5.07 In Vitro cytotoxicity against human lung cancer cell line (H128) 11334569
SK-OV-3 IC50 = 8629.0 nM 5.06 In Vitro cytotoxicity against human ovarian cancer cell line (SK-OV-3) 11334569
MKN-45 IC50 = 9571.0 nM 5.02 In Vitro cytotoxicity against human stomach cancer cell line (MKN45) 11334569

Literature References

PubMed DOI Target Context # Activities
11334569 10.1021/jm0004751 WiDr 1
11334569 10.1021/jm0004751 A549 1
11334569 10.1021/jm0004751 MKN-45 1
11334569 10.1021/jm0004751 SK-OV-3 1
11334569 10.1021/jm0004751 NCI-H128 1
11334569 10.1021/jm0004751 SK-BR-3 1
11334569 10.1021/jm0004751 DNA topoisomerase 1 1
11334569 10.1021/jm0004751 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine