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Compound Detail

CHEMBL5284723

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O=C(CCl)Nc1cccc(Oc2cc(NCc3ccccc3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284723
Phase Preclinical
Structure Type MOL
InChI Key SWAPCFYOLJWGBA-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

368.8
MW (Da)
4.06
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17ClN4O2
MW 368.82
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.69

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 7
CHEMBL3530
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
Jurkat
CHEMBL397
 IC50 5.85 5.7833 1400.0 3
KOPTK1
CHEMBL4483252
 IC50 5.72 5.6433 1900.0 3
RPMI 8402
CHEMBL612517
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 7 IC50 = 10.0 nM 8.0 Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubat... 37197477
Unchecked IC50 = 1100.0 nM 5.96 Cytotoxicity against human ALL-SIL cells assessed as cell growth inhibition meas... 37197477
Jurkat IC50 = 1400.0 nM 5.85 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition measu... 37197477
Jurkat IC50 = 1600.0 nM 5.8 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition measu... 37197477
KOPTK1 IC50 = 1900.0 nM 5.72 Cytotoxicity against human KOPT-K1 cells assessed as cell growth inhibition meas... 37197477
Jurkat IC50 = 2000.0 nM 5.7 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition measu... 37197477
KOPTK1 IC50 = 2200.0 nM 5.66 Cytotoxicity against human KOPT-K1 cells assessed as cell growth inhibition meas... 37197477
KOPTK1 IC50 = 2800.0 nM 5.55 Cytotoxicity against human KOPT-K1 cells assessed as cell growth inhibition meas... 37197477
RPMI 8402 IC50 = 2900.0 nM 5.54 Cytotoxicity against human RPMI 8402 cells assessed as cell growth inhibition me... 37197477

Literature References

PubMed DOI Target Context # Activities
37197477 10.1021/acsmedchemlett.3c00029 c-Jun N-terminal kinase, JNK 4
37197477 10.1021/acsmedchemlett.3c00029 Cyclic AMP-dependent transcription factor ATF-2 4
37197477 10.1021/acsmedchemlett.3c00029 KOPTK1 3
37197477 10.1021/acsmedchemlett.3c00029 Jurkat 3
37197477 10.1021/acsmedchemlett.3c00029 Unchecked 2
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 3 2
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 5 2
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 6 2
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 1 1
37197477 10.1021/acsmedchemlett.3c00029 Receptor-type tyrosine-protein kinase FLT3 1
37197477 10.1021/acsmedchemlett.3c00029 Mitogen-activated protein kinase 10 1
37197477 10.1021/acsmedchemlett.3c00029 Mitogen-activated protein kinase 9 1
37197477 10.1021/acsmedchemlett.3c00029 Mitogen-activated protein kinase 8 1
37197477 10.1021/acsmedchemlett.3c00029 Mitogen-activated protein kinase 11 1
37197477 10.1021/acsmedchemlett.3c00029 Mitogen-activated protein kinase 14 1
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 2 1
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 7 1
37197477 10.1021/acsmedchemlett.3c00029 RPMI 8402 1
37197477 10.1021/acsmedchemlett.3c00029 Dual specificity mitogen-activated protein kinase kinase 4 1

Data from ChEMBL 36 via Core Engine