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Compound Detail

CHEMBL5179154

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CCc1nc2c(C)cc(-c3ccc(CN4CCN(C)CC4)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179154
Phase Preclinical
Structure Type MOL
InChI Key WYDUAJYTVYZBRM-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

566.5
MW (Da)
6.68
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33Cl2N5O2
MW 566.53
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 6.66 6.66 217.0 1
RAW264.7
CHEMBL612557
 IC50 5.85 5.85 1410.0 1
A549
CHEMBL392
 IC50 5.4 5.4 4020.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.31 5.31 4900.0 1
MCF7
CHEMBL387
 IC50 5.24 5.24 5780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 217.0 nM 6.66 Negative allosteric modulation activity against human ATX using FS-3 as substrat... 35436669
RAW264.7 IC50 = 1410.0 nM 5.85 Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... 35436669
A549 IC50 = 4020.0 nM 5.4 Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... 35436669
Hep 3B2 IC50 = 4900.0 nM 5.31 Cytotoxicity against human Hep3B cells assessed as inhibition of cell growth inc... 35436669
MCF7 IC50 = 5780.0 nM 5.24 Cytotoxicity against human MCF-7 cells assessed as inhibition of cell growth inc... 35436669

Literature References

PubMed DOI Target Context # Activities
35436669 10.1016/j.ejmech.2022.114307 Autotaxin 1
35436669 10.1016/j.ejmech.2022.114307 MCF7 1
35436669 10.1016/j.ejmech.2022.114307 MDA-MB-231 1
35436669 10.1016/j.ejmech.2022.114307 A549 1
35436669 10.1016/j.ejmech.2022.114307 NCI-H1581 1
35436669 10.1016/j.ejmech.2022.114307 NCI-H2228 1
35436669 10.1016/j.ejmech.2022.114307 Hep 3B2 1
35436669 10.1016/j.ejmech.2022.114307 RAW264.7 1

Data from ChEMBL 36 via Core Engine