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Compound Detail

CHEMBL335700

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N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335700
Phase Preclinical
Structure Type MOL
InChI Key XEKVSFQOGQZWKU-ZDUSSCGKSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
3.62
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18FN3O4
MW 431.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.36

Activity Summary

IC50 12 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 7.7 7.7 20.0 1
NCI-H226
CHEMBL614740
 IC50 7.57 7.545 27.0 2
HT-29
CHEMBL384
 IC50 7.3 7.295 50.0 2
DU-145
CHEMBL613508
 IC50 7.22 7.205 60.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.1 7.1 80.0 1
MDA-MB-231
CHEMBL400
 IC50 7.08 7.08 84.0 1
B16
CHEMBL381
 IC50 6.75 6.725 180.0 2
DNA topoisomerase II
CHEMBL2094255
 IC50 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 20.0 nM 7.7 The compound was tested for the concentration to inhibit 50% of Raji lymphoma ce... 9784102
NCI-H226 IC50 = 27.0 nM 7.57 The compound was tested for the concentration to inhibit 50% of H226 non-small c... 9784102
NCI-H226 IC50 = 30.0 nM 7.52 Inhibition of human NCI-H226 cell proliferation 19595598
HT-29 IC50 = 50.0 nM 7.3 Inhibition of human HT-29 cell proliferation 19595598
HT-29 IC50 = 51.0 nM 7.29 The compound was tested for the concentration to inhibit 50% of HT-29 colon cell... 9784102
DU-145 IC50 = 60.0 nM 7.22 Inhibition of human DU145 cell proliferation 19595598
DU-145 IC50 = 64.0 nM 7.19 The compound was tested for the concentration to inhibit 50% of DU-145 prostate ... 9784102
NON-PROTEIN TARGET IC50 = 80.0 nM 7.1 Inhibition of human MDA231 cell proliferation 19595598
MDA-MB-231 IC50 = 84.0 nM 7.08 The compound was tested for the concentration to inhibit 50% of MDA-231 breast c... 9784102
B16 IC50 = 180.0 nM 6.75 The compound was tested for the concentration to inhibit 50% of B16 murine melan... 9784102
B16 IC50 = 200.0 nM 6.7 Inhibition of mouse B16 cell proliferation 19595598
DNA topoisomerase II IC50 = 490.0 nM 6.31 Inhibition of topoisomerase II as conversion of catenated to decatenated KDNA 9784102

Literature References

PubMed DOI Target Context # Activities
19595598 10.1016/j.bmc.2009.06.053 DNA topoisomerase 2-alpha 2
9784102 10.1021/jm980265c DNA topoisomerase II 1
9784102 10.1021/jm980265c Nucleic Acid 1
9784102 10.1021/jm980265c B16 1
9784102 10.1021/jm980265c MDA-MB-231 1
9784102 10.1021/jm980265c NCI-H226 1
9784102 10.1021/jm980265c HT-29 1
9784102 10.1021/jm980265c Raji 1
9784102 10.1021/jm980265c DU-145 1
19595598 10.1016/j.bmc.2009.06.053 HT-29 1
19595598 10.1016/j.bmc.2009.06.053 DU-145 1
19595598 10.1016/j.bmc.2009.06.053 B16 1
19595598 10.1016/j.bmc.2009.06.053 NCI-H226 1
19595598 10.1016/j.bmc.2009.06.053 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine