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Compound Detail

CHEMBL320647

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C[C@@](O)(CCl)[C@H]1Cc2ccc3c(c2O1)-n1cc(C(=O)O)c(=O)c2cc(F)c(N4CC[C@H](N)C4)c(c21)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320647
Phase Preclinical
Structure Type MOL
InChI Key JMOGFARFMJGOMI-KHCFPHODSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

515.9
MW (Da)
2.76
ALogP
8
HBA
3
HBD
127.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClFN3O6
MW 515.93
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.50

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Granta
CHEMBL612254
 IC50 8.7 8.7 2.0 1
U-937
CHEMBL612794
 IC50 7.7 7.7 20.0 1
NCI-H520
CHEMBL614099
 IC50 7.7 7.7 20.0 1
DU-145
CHEMBL613508
 IC50 7.52 7.52 30.0 1
RPMI-8226
CHEMBL614882
 IC50 7.52 7.41 30.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.4 7.4 40.0 1
MCF7
CHEMBL387
 IC50 7.1 7.1 80.0 1
HT-29
CHEMBL384
 IC50 7.05 7.05 90.0 1
HeLa
CHEMBL399
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Granta IC50 = 2.0 nM 8.7 Inhibitory concentration against Granta lymphoma cancer cell line 12825936
NCI-H520 IC50 = 20.0 nM 7.7 Inhibitory concentration against H522 (NSCLS) cancer cell line 12825936
U-937 IC50 = 20.0 nM 7.7 Inhibitory concentration against U937 lymphoma cancer cell line 12825936
DU-145 IC50 = 30.0 nM 7.52 Inhibitory concentration against DU145 prostate cancer cell line 12825936
RPMI-8226 IC50 = 30.0 nM 7.52 Inhibitory concentration against 8226/Dox40 (Dox-Re) cancer cell line 12825936
MIA PaCa-2 IC50 = 40.0 nM 7.4 Inhibitory concentration against MIA PaCa pancreas cancer cell line 12825936
RPMI-8226 IC50 = 50.0 nM 7.3 Inhibitory concentration against 8226 myeloma cancer cell line 12825936
MCF7 IC50 = 80.0 nM 7.1 Inhibitory concentration against MCF-7 breast cancer cell line 12825936
HT-29 IC50 = 90.0 nM 7.05 Inhibitory concentration against HT-29 colon cancer cell line 12825936
HeLa IC50 = 130.0 nM 6.89 Inhibitory concentration against Hela cervix cancer cell line 12825936

Literature References

PubMed DOI Target Context # Activities
12825936 10.1021/jm030096i RPMI-8226 2
12825936 10.1021/jm030096i HT-29 1
12825936 10.1021/jm030096i DU-145 1
12825936 10.1021/jm030096i HeLa 1
12825936 10.1021/jm030096i MCF7 1
12825936 10.1021/jm030096i NCI-H520 1
12825936 10.1021/jm030096i U-937 1
12825936 10.1021/jm030096i Granta 1
12825936 10.1021/jm030096i MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine