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Compound Detail

CHEMBL5177541

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

Basic Information

ChEMBL ID CHEMBL5177541
Phase Preclinical
Structure Type MOL
InChI Key NSFSOTZMNUYMAK-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

596.6
MW (Da)
6.04
ALogP
7
HBA
2
HBD
82.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35Cl2N5O3
MW 596.56
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.47 8.47 3.4 1
Hep 3B2
CHEMBL4296437
 IC50 6.24 6.24 580.0 1
RAW264.7
CHEMBL612557
 IC50 6.2 6.2 630.0 1
MDA-MB-231
CHEMBL400
 IC50 5.48 5.48 3290.0 1
MCF7
CHEMBL387
 IC50 5.41 5.41 3870.0 1
NCI-H2228
CHEMBL1075536
 IC50 5.37 5.37 4270.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.32 5.32 4760.0 1
A549
CHEMBL392
 IC50 5.18 5.18 6590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 3.4 nM 8.47 Negative allosteric modulation activity against human ATX using FS-3 as substrat... 35436669
Hep 3B2 IC50 = 580.0 nM 6.24 Cytotoxicity against human Hep3B cells assessed as inhibition of cell growth inc... 35436669
RAW264.7 IC50 = 630.0 nM 6.2 Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ... 35436669
MDA-MB-231 IC50 = 3290.0 nM 5.48 Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... 35436669
MCF7 IC50 = 3870.0 nM 5.41 Cytotoxicity against human MCF-7 cells assessed as inhibition of cell growth inc... 35436669
NCI-H2228 IC50 = 4270.0 nM 5.37 Cytotoxicity against human H2228 cells assessed as inhibition of cell growth inc... 35436669
NCI-H1581 IC50 = 4760.0 nM 5.32 Cytotoxicity against human NCI-H1581 cells assessed as inhibition of cell growth... 35436669
A549 IC50 = 6590.0 nM 5.18 Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu... 35436669

Literature References

PubMed DOI Target Context # Activities
35436669 10.1016/j.ejmech.2022.114307 RAW264.7 35
35436669 10.1016/j.ejmech.2022.114307 ADMET 3
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

Data from ChEMBL 36 via Core Engine